Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_toluene.com Output=isavuconazole_2113413_CAM_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11103.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= 11105. 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 27-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=toluene) ---------------------------------------------------------------------- 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=13,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 1.64964 5.30323 7.27713 F -1.14378 7.91625 3.73301 F 3.81191 9.71174 3.87189 O 3.12937 5.68971 4.87944 H 3.40071 5.42381 3.97165 N 5.37921 7.35657 0.99018 N 4.57532 5.95853 2.55912 N 5.01958 7.10406 3.13193 N 1.99432 7.54844 8.46661 N -0.36547 9.34633 15.47033 C 4.81128 6.16361 1.27712 C 5.48753 7.92178 2.17525 C 4.91712 7.28126 4.56985 C 3.50467 7.00816 5.04969 C 2.36419 8.05375 4.89782 C 1.02393 7.53649 4.51826 C 0.0679 8.37287 4.08044 C 0.2651 9.80658 4.21334 C 1.54222 10.21293 4.18683 C 2.58253 9.4098 4.35772 C 2.99298 7.6368 6.27959 C 2.24278 6.94234 7.34599 C 1.02186 5.50164 8.86237 C 1.29988 6.74787 9.34512 C 0.93493 7.28863 10.66718 C 0.27725 6.50867 11.62374 C -0.05969 7.03355 12.8588 C 0.25919 8.36011 13.16286 C 0.91732 9.14768 12.21513 C 1.24999 8.6138 10.98172 C -0.08731 8.90775 14.44263 H 4.56409 5.42485 0.52799 H 5.88075 8.90571 2.38512 H 0.82142 6.47796 4.61025 H -0.57855 10.42178 4.52069 H 3.58786 8.44533 6.69254 H 0.49216 4.69469 9.34669 H 0.02533 5.47607 11.4074 H -0.56914 6.4214 13.59466 H 1.16442 10.17683 12.45133 H 1.75984 9.2175 10.24108 H 5.24384 8.28922 4.80903 H 5.57652 6.55992 5.06148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7445 estimate D2E/DX2 ! ! R2 R(1,23) 1.7165 estimate D2E/DX2 ! ! R3 R(2,17) 1.3407 estimate D2E/DX2 ! ! R4 R(3,20) 1.3559 estimate D2E/DX2 ! ! R5 R(4,5) 0.9841 estimate D2E/DX2 ! ! R6 R(4,14) 1.3814 estimate D2E/DX2 ! ! R7 R(6,11) 1.352 estimate D2E/DX2 ! ! R8 R(6,12) 1.3174 estimate D2E/DX2 ! ! R9 R(7,8) 1.3556 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3427 estimate D2E/DX2 ! ! R12 R(8,13) 1.4524 estimate D2E/DX2 ! ! R13 R(9,22) 1.298 estimate D2E/DX2 ! ! R14 R(9,24) 1.3766 estimate D2E/DX2 ! ! R15 R(10,31) 1.1515 estimate D2E/DX2 ! ! R16 R(11,32) 1.0808 estimate D2E/DX2 ! ! R17 R(12,33) 1.0802 estimate D2E/DX2 ! ! R18 R(13,14) 1.5165 estimate D2E/DX2 ! ! R19 R(13,42) 1.0862 estimate D2E/DX2 ! ! R20 R(13,43) 1.094 estimate D2E/DX2 ! ! R21 R(14,15) 1.5547 estimate D2E/DX2 ! ! R22 R(14,21) 1.473 estimate D2E/DX2 ! ! R23 R(15,16) 1.4859 estimate D2E/DX2 ! ! R24 R(15,20) 1.4759 estimate D2E/DX2 ! ! R25 R(15,21) 1.5743 estimate D2E/DX2 ! ! R26 R(16,17) 1.3436 estimate D2E/DX2 ! ! R27 R(16,34) 1.0817 estimate D2E/DX2 ! ! R28 R(17,18) 1.4533 estimate D2E/DX2 ! ! R29 R(18,19) 1.3405 estimate D2E/DX2 ! ! R30 R(18,35) 1.0884 estimate D2E/DX2 ! ! R31 R(19,20) 1.3253 estimate D2E/DX2 ! ! R32 R(21,22) 1.4773 estimate D2E/DX2 ! ! R33 R(21,36) 1.0854 estimate D2E/DX2 ! ! R34 R(23,24) 1.3651 estimate D2E/DX2 ! ! R35 R(23,37) 1.08 estimate D2E/DX2 ! ! R36 R(24,25) 1.4743 estimate D2E/DX2 ! ! R37 R(25,26) 1.3985 estimate D2E/DX2 ! ! R38 R(25,30) 1.398 estimate D2E/DX2 ! ! R39 R(26,27) 1.3836 estimate D2E/DX2 ! ! R40 R(26,38) 1.0847 estimate D2E/DX2 ! ! R41 R(27,28) 1.3978 estimate D2E/DX2 ! ! R42 R(27,39) 1.0843 estimate D2E/DX2 ! ! R43 R(28,29) 1.397 estimate D2E/DX2 ! ! R44 R(28,31) 1.4345 estimate D2E/DX2 ! ! R45 R(29,30) 1.3846 estimate D2E/DX2 ! ! R46 R(29,40) 1.0844 estimate D2E/DX2 ! ! R47 R(30,41) 1.083 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8132 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.2581 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.8371 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.7434 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.1336 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.8876 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.9709 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.084 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7351 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.5107 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7542 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5476 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5488 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.9 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9153 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0579 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.7803 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.1831 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4846 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3658 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.7011 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5035 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.5744 estimate D2E/DX2 ! ! A24 A(13,14,15) 122.088 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7231 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.9054 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.0352 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.0881 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.489 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.3603 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5541 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.1968 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.2446 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.0323 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.8384 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.1932 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.2472 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.571 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.94 estimate D2E/DX2 ! ! A40 A(18,19,20) 124.1668 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.0246 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.042 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.1991 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.3478 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4355 estimate D2E/DX2 ! ! A46 A(15,21,22) 123.7285 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.8267 estimate D2E/DX2 ! ! A48 A(22,21,36) 110.7234 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.0625 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8647 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0605 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.9551 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4757 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.5685 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.0786 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9381 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.9832 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.6825 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5826 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.7349 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8963 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.247 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8565 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.9096 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.3986 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6917 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.6649 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0838 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.2513 estimate D2E/DX2 ! ! A70 A(28,29,30) 120.0101 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.644 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.3459 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7841 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.7261 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.4898 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9492 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0271 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7544 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.4689 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6984 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.5864 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -45.7703 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 101.1132 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 171.0758 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.5068 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5229 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.5718 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.7503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.1419 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.2247 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2319 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7972 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.4735 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8779 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.4203 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.0689 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -51.7323 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -175.0817 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 66.2814 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 127.1201 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 3.7707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -114.8662 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.5902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.3865 estimate D2E/DX2 ! ! D28 D(22,9,24,23) 0.0315 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.8632 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.5213 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -78.886 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -153.8535 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -173.5349 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 42.0578 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -32.9097 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -53.277 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 162.3157 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 87.3482 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.1639 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -147.3839 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.3307 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.8893 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 5.5566 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3952 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -134.3876 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 12.451 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.1936 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.5726 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -16.8845 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.8817 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 130.3001 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -48.9337 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 5.6136 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.0012 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.4128 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 29.9748 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 72.728 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -116.8844 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.9994 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1679 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.1269 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -2.0417 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8709 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.3294 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9033 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.8964 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.9869 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.1072 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 28.966 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.9398 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.0885 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 150.9402 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.9451 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.0407 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -7.8626 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.7811 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 68.5097 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -112.8466 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -156.2828 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 22.3609 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.5381 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.5773 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.7758 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.1088 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -177.392 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 2.6178 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 2.7285 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -177.2617 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.8881 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 0.3049 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.1022 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.7049 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.9125 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.0467 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.0779 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.9628 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.0622 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.9704 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.7475 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.1607 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0035 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9441 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.9054 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.0353 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.0273 estimate D2E/DX2 ! ! D106 D(27,28,29,40) 179.9918 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9678 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0676 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0142 estimate D2E/DX2 ! ! D110 D(28,29,30,41) 179.9726 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.9501 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0084 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= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649642 5.303234 7.277130 2 9 0 -1.143781 7.916246 3.733013 3 9 0 3.811910 9.711743 3.871887 4 8 0 3.129372 5.689706 4.879440 5 1 0 3.400713 5.423809 3.971648 6 7 0 5.379206 7.356571 0.990175 7 7 0 4.575321 5.958529 2.559117 8 7 0 5.019583 7.104063 3.131930 9 7 0 1.994322 7.548441 8.466610 10 7 0 -0.365467 9.346328 15.470331 11 6 0 4.811275 6.163612 1.277115 12 6 0 5.487531 7.921782 2.175248 13 6 0 4.917121 7.281258 4.569853 14 6 0 3.504674 7.008165 5.049695 15 6 0 2.364188 8.053747 4.897818 16 6 0 1.023928 7.536494 4.518261 17 6 0 0.067898 8.372871 4.080436 18 6 0 0.265098 9.806583 4.213338 19 6 0 1.542216 10.212934 4.186827 20 6 0 2.582532 9.409799 4.357719 21 6 0 2.992978 7.636801 6.279587 22 6 0 2.242777 6.942342 7.345993 23 6 0 1.021860 5.501645 8.862366 24 6 0 1.299880 6.747869 9.345118 25 6 0 0.934925 7.288627 10.667185 26 6 0 0.277250 6.508666 11.623742 27 6 0 -0.059688 7.033553 12.858803 28 6 0 0.259193 8.360106 13.162862 29 6 0 0.917316 9.147684 12.215134 30 6 0 1.249986 8.613804 10.981721 31 6 0 -0.087307 8.907755 14.442631 32 1 0 4.564087 5.424847 0.527988 33 1 0 5.880754 8.905709 2.385120 34 1 0 0.821424 6.477956 4.610248 35 1 0 -0.578545 10.421779 4.520695 36 1 0 3.587855 8.445328 6.692543 37 1 0 0.492163 4.694689 9.346687 38 1 0 0.025325 5.476066 11.407404 39 1 0 -0.569135 6.421399 13.594658 40 1 0 1.164423 10.176826 12.451333 41 1 0 1.759837 9.217498 10.241077 42 1 0 5.243840 8.289216 4.809030 43 1 0 5.576520 6.559917 5.061484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214577 0.000000 3 F 5.975453 5.272757 0.000000 4 O 2.843920 4.952940 4.202119 0.000000 5 H 3.742593 5.188604 4.308760 0.984080 0.000000 6 N 7.592868 7.098292 4.038257 4.792345 4.066840 7 N 5.590050 6.157826 4.048799 2.747168 1.913341 8 N 5.637568 6.245638 2.967491 2.937192 2.479742 9 N 2.564102 5.691214 5.393976 4.196549 5.166883 10 N 9.356058 11.849706 12.333204 11.736769 12.719669 11 C 6.836399 6.675766 4.507860 4.003764 3.130096 12 C 6.900390 6.811825 2.981652 4.225604 3.717759 13 C 4.681703 6.151264 2.759693 2.413489 2.471327 14 C 3.362945 4.915933 2.964955 1.381366 1.919161 15 C 3.706349 3.698854 2.428453 2.484861 2.974685 16 C 3.604210 2.336619 3.594767 2.823822 3.226659 17 C 4.705681 1.340662 3.981670 4.148542 4.451568 18 C 5.619959 2.406040 3.564472 5.059292 5.394368 19 C 5.802298 3.563047 2.345611 4.843384 5.141598 20 C 5.124170 4.062803 1.355940 3.796093 4.087369 21 C 2.871442 4.865789 3.282233 2.402123 3.223378 22 C 1.744485 5.046869 4.711812 2.905001 3.877236 23 C 1.716523 6.068819 7.100295 4.510064 5.439129 24 C 2.546739 6.231557 6.712012 4.940550 5.919528 25 C 3.993129 7.266200 7.766892 6.392976 7.374813 26 C 4.714824 8.140283 9.101911 7.368236 8.335915 27 C 6.088587 9.232250 10.145276 8.697486 9.671979 28 C 6.776404 9.543972 10.038473 9.164281 10.147384 29 C 6.300792 8.815381 8.849102 8.406141 9.380275 30 C 4.984335 7.665538 7.636666 7.022839 7.996425 31 C 8.206946 10.807180 11.295615 10.590443 11.573489 32 H 7.352530 7.004214 5.488616 4.589520 3.634864 33 H 7.403506 7.220799 2.672131 4.912679 4.559748 34 H 3.029551 2.588484 4.466045 2.453656 2.858630 35 H 6.225934 2.686565 4.494574 6.022446 6.412149 36 H 3.737802 5.605990 3.100017 3.330316 4.070365 37 H 2.448091 6.675933 8.134186 5.282161 6.154862 38 H 4.441558 8.137418 9.437330 7.231533 8.166177 39 H 6.788551 9.990837 11.160295 9.495754 10.457399 40 H 7.124585 9.297695 8.990683 9.018250 9.974829 41 H 4.911068 7.244250 6.709833 6.562629 7.509347 42 H 5.284493 6.488345 2.225364 3.351624 3.508402 43 H 4.680674 6.983331 3.803025 2.603640 2.685632 6 7 8 9 10 6 N 0.000000 7 N 2.249963 0.000000 8 N 2.186368 1.355630 0.000000 9 N 8.209223 6.639868 6.148861 0.000000 10 N 15.704627 14.233342 13.647808 7.606123 0.000000 11 C 1.352047 1.319569 2.090019 7.844859 15.439421 12 C 1.317420 2.198601 1.342714 7.205770 14.596100 13 C 3.610165 2.430946 1.452418 4.878407 12.287826 14 C 4.484970 2.907060 2.445806 3.774701 11.359342 15 C 4.984582 3.840387 3.327369 3.623315 10.995445 16 C 5.607870 4.352081 4.251373 4.065866 11.187214 17 C 6.228368 5.334822 5.198915 4.861000 11.439630 18 C 6.522686 6.010157 5.574781 5.116614 11.284030 19 C 5.753250 5.472580 4.782256 5.061666 11.476399 20 C 4.835027 4.372350 3.571862 4.549025 11.497168 21 C 5.809517 4.377477 3.781360 2.405866 9.933348 22 C 7.099662 5.415056 5.049270 1.298025 8.864928 23 C 9.186871 7.250295 7.168503 2.300365 7.769908 24 C 9.317537 7.576370 7.250294 1.376569 6.858834 25 C 10.648980 8.986791 8.573130 2.456085 5.384734 26 C 11.824620 10.047064 9.744490 3.741250 4.823034 27 C 13.059488 11.345595 10.973424 4.876005 3.501786 28 C 13.243713 11.697690 11.174012 5.071908 2.585971 29 C 12.211317 10.806960 10.173966 4.215324 3.504468 30 C 10.884029 9.436556 8.837896 2.831045 4.826375 31 C 14.603339 13.101753 12.540558 6.472537 1.151471 32 H 2.146996 2.100102 3.131734 8.610172 16.215799 33 H 2.144120 3.228049 2.131964 7.343776 14.506280 34 H 5.886448 4.309140 4.494661 4.170510 11.295029 35 H 7.573300 7.094415 6.653942 5.517786 11.004387 36 H 6.075470 4.923867 4.065317 2.547757 9.669029 37 H 10.039925 8.021258 8.057656 3.342891 7.737719 38 H 11.862504 9.961296 9.801860 4.101214 5.624858 39 H 13.968905 12.184533 11.881434 5.842809 3.480638 40 H 12.533011 11.282030 10.543026 4.845117 3.484916 41 H 10.106536 8.806835 8.101390 2.447339 5.646115 42 H 3.933421 3.307738 2.065803 4.948334 12.093186 43 H 4.153209 2.761505 2.080734 5.040258 12.305096 11 12 13 14 15 11 C 0.000000 12 C 2.086894 0.000000 13 C 3.478859 2.543575 0.000000 14 C 4.080789 3.609552 1.516521 0.000000 15 C 4.761338 4.145488 2.687335 1.554676 0.000000 16 C 5.170477 5.055879 3.901892 2.591458 1.485904 17 C 5.936250 5.762434 4.994608 3.822737 2.458231 18 C 6.523831 5.914397 5.305251 4.361822 2.819065 19 C 5.962397 4.986115 4.486805 3.855688 2.417278 20 C 4.999515 3.926372 3.166385 2.664024 1.475892 21 C 5.522791 4.811404 2.598447 1.472973 1.574327 22 C 6.635878 6.182583 3.869617 2.621011 2.691379 23 C 8.504934 8.397430 6.063477 4.792747 4.902317 24 C 8.818386 8.385793 6.014324 4.835238 4.755686 25 C 10.220820 9.656091 7.282541 6.183726 5.992812 26 C 11.301732 10.882002 8.478364 7.340563 7.209760 27 C 12.594387 12.070581 9.671436 8.584142 8.384107 28 C 12.915766 12.176014 9.833616 8.842193 8.534390 29 C 11.987821 11.099055 8.827928 7.912994 7.538783 30 C 10.623822 9.797431 7.505705 6.546039 6.210393 31 C 14.312835 13.510723 11.187562 10.234159 9.891542 32 H 1.080771 3.130639 4.461790 4.906637 5.553925 33 H 3.144925 1.080177 2.887990 4.043067 4.405193 34 H 5.208407 5.457693 4.173926 2.770210 2.223946 35 H 7.596246 6.967667 6.329900 5.348390 3.795981 36 H 6.002487 4.928369 2.761851 2.184332 2.207201 37 H 9.269868 9.316511 7.006335 5.735114 5.880492 38 H 11.225007 11.002269 8.598866 7.407676 7.381696 39 H 13.443851 13.012966 10.596484 9.484546 9.322230 40 H 12.420490 11.374199 9.196999 8.384595 7.937411 41 H 9.949377 8.979542 6.773496 5.905595 5.501815 42 H 4.144844 2.670431 1.086246 2.173410 2.890627 43 H 3.881251 3.192641 1.094002 2.119814 3.546462 16 17 18 19 20 16 C 0.000000 17 C 1.343581 0.000000 18 C 2.412904 1.453300 0.000000 19 C 2.746234 2.360247 1.340468 0.000000 20 C 2.442190 2.734134 2.355586 1.325325 0.000000 21 C 2.643764 3.732848 4.051996 3.622267 2.646803 22 C 3.136029 4.176167 4.682800 4.600857 3.890188 23 C 4.797068 5.658696 6.381116 6.657904 6.164512 24 C 4.898635 5.645820 6.063140 6.218792 5.797001 25 C 6.154561 6.731462 6.959951 7.135504 6.857357 26 C 7.218159 7.773066 8.111134 8.404133 8.156346 27 C 8.425664 8.880866 9.085111 9.374312 9.213919 28 C 8.717355 9.084449 9.065667 9.254638 9.166804 29 C 7.864423 8.215544 8.055326 8.122744 8.036207 30 C 6.556525 7.005934 6.942891 6.986644 6.803432 31 C 10.080095 10.377152 10.274751 10.466153 10.444402 32 H 5.737077 6.444102 7.159799 6.741260 5.871392 33 H 5.478485 6.078430 5.974073 4.876259 3.876019 34 H 1.081653 2.106942 3.398057 3.827386 3.429428 35 H 3.300423 2.193112 1.088425 2.157014 3.323112 36 H 3.482413 4.383885 4.363506 3.686147 2.718875 37 H 5.627817 6.437579 7.248054 7.627437 7.175772 38 H 7.259674 7.878944 8.400325 8.767874 8.468271 39 H 9.282363 9.733164 10.008226 10.360542 10.207085 40 H 8.362100 8.632991 8.295205 8.273215 8.252633 41 H 6.009822 6.444342 6.238181 6.139397 5.943712 42 H 4.296370 5.227640 5.238809 4.217801 2.922661 43 H 4.687738 5.881681 6.282626 5.512274 4.192979 21 22 23 24 25 21 C 0.000000 22 C 1.477260 0.000000 23 C 3.887794 2.421907 0.000000 24 C 3.613068 2.218868 1.365071 0.000000 25 C 4.858788 3.586183 2.541306 1.474270 0.000000 26 C 6.099825 4.727632 3.032117 2.509007 1.398527 27 C 7.277964 5.975010 4.414521 3.778362 2.420229 28 C 7.441520 6.307188 5.219840 4.272880 2.798765 29 C 6.466982 5.507169 4.954350 3.760646 2.419204 30 C 5.109072 4.122855 3.772167 2.482473 1.397959 31 C 8.816959 7.723627 6.631078 5.707367 4.233264 32 H 6.359404 7.360466 9.056220 9.494589 10.929218 33 H 5.011612 6.457550 8.783577 8.607105 9.781042 34 H 2.974098 3.117723 4.367364 4.766631 6.112001 35 H 4.858557 5.296097 6.754193 6.348319 7.063043 36 H 1.085416 2.120188 4.467408 3.892602 4.916683 37 H 4.931247 3.481289 1.079965 2.206345 2.944192 38 H 6.306366 4.854083 2.733305 2.737699 2.158859 39 H 8.226549 6.871975 5.076593 4.653858 3.403583 40 H 6.919956 6.139156 5.895619 4.628679 3.402579 41 H 4.439892 3.713634 4.031503 2.667090 2.140699 42 H 2.766688 4.154110 6.482685 6.205374 7.340702 43 H 3.052563 4.059442 6.025908 6.055947 7.314322 26 27 28 29 30 26 C 0.000000 27 C 1.383622 0.000000 28 C 2.407706 1.397813 0.000000 29 C 2.779181 2.416277 1.396994 0.000000 30 C 2.406244 2.781344 2.409027 1.384559 0.000000 31 C 3.719498 2.453957 1.434500 2.455316 3.721916 32 H 11.944346 13.267111 13.667037 12.796399 11.420738 33 H 11.067846 12.185723 12.167964 11.014692 9.768867 34 H 7.034640 8.314067 8.775295 8.060455 6.733586 35 H 8.154638 9.015172 8.924088 7.941367 6.953931 36 H 6.247198 7.302085 7.276832 6.174471 4.887849 37 H 2.919192 4.255559 5.296485 5.313935 4.313594 38 H 1.084680 2.130622 3.384378 3.863788 3.395055 39 H 2.146740 1.084321 2.152013 3.397831 3.865654 40 H 3.863597 3.397741 2.150857 1.084428 2.147119 41 H 3.383430 3.864295 3.394684 2.147468 1.083027 42 H 8.618450 9.721262 9.728219 8.620102 7.359235 43 H 8.434934 9.632723 9.856316 8.920730 7.614890 31 32 33 34 35 31 C 0.000000 32 H 15.079238 0.000000 33 H 13.453673 4.159201 0.000000 34 H 10.168848 5.637500 6.036721 0.000000 35 H 10.048801 8.207174 6.970057 4.185890 0.000000 36 H 8.589792 6.933835 4.901350 3.982417 5.097271 37 H 6.637346 9.740798 9.758741 5.071717 7.565459 38 H 4.582770 11.788328 11.289380 6.916566 8.500088 39 H 2.670802 14.074123 13.169154 9.091561 9.916649 40 H 2.672571 13.277996 11.188752 8.676514 8.123605 41 H 4.600102 10.797783 8.876668 6.331820 6.296117 42 H 11.027692 5.195575 2.580903 4.783089 6.207345 43 H 11.207016 4.781840 3.571865 4.777161 7.286375 36 37 38 39 40 36 H 0.000000 37 H 5.540314 0.000000 38 H 6.613475 2.252785 0.000000 39 H 8.307590 4.706712 2.455833 0.000000 40 H 6.483423 6.335976 4.948179 4.291346 0.000000 41 H 4.065709 4.781499 4.285693 4.948615 2.481947 42 H 2.512823 7.489285 8.870471 10.698910 8.866200 43 H 3.189031 6.905992 8.500659 10.516811 9.335872 41 42 43 41 H 0.000000 42 H 6.519748 0.000000 43 H 6.961177 1.779012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170987 0.0636209 0.0614694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.3994559787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3448 2671. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3291 2687. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11044289 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00293 -24.80076 -24.78847 -19.25317 -14.51751 Alpha occ. eigenvalues -- -14.45599 -14.42223 -14.41330 -14.41132 -10.37411 Alpha occ. eigenvalues -- -10.37008 -10.36000 -10.35086 -10.34563 -10.33687 Alpha occ. eigenvalues -- -10.32692 -10.32414 -10.31901 -10.31376 -10.31107 Alpha occ. eigenvalues -- -10.30715 -10.30407 -10.30233 -10.29710 -10.29048 Alpha occ. eigenvalues -- -10.28904 -10.28810 -10.28361 -10.27803 -10.25723 Alpha occ. eigenvalues -- -8.06444 -6.02943 -6.02541 -6.02249 -1.31602 Alpha occ. eigenvalues -- -1.30896 -1.18935 -1.15136 -1.06995 -1.00879 Alpha occ. eigenvalues -- -0.99633 -0.99395 -0.96541 -0.94720 -0.93445 Alpha occ. eigenvalues -- -0.89702 -0.89043 -0.84979 -0.84767 -0.84045 Alpha occ. eigenvalues -- -0.83353 -0.80237 -0.74234 -0.72784 -0.72279 Alpha occ. eigenvalues -- -0.70524 -0.70201 -0.69692 -0.68801 -0.65893 Alpha occ. eigenvalues -- -0.64494 -0.63650 -0.63501 -0.62540 -0.61389 Alpha occ. eigenvalues -- -0.60955 -0.59310 -0.58537 -0.56948 -0.56487 Alpha occ. eigenvalues -- -0.55753 -0.54747 -0.54223 -0.53909 -0.53471 Alpha occ. eigenvalues -- -0.52549 -0.51846 -0.51266 -0.50919 -0.50792 Alpha occ. eigenvalues -- -0.50536 -0.49487 -0.48668 -0.47768 -0.47567 Alpha occ. eigenvalues -- -0.47224 -0.45721 -0.44914 -0.44659 -0.43957 Alpha occ. eigenvalues -- -0.43792 -0.43176 -0.42489 -0.41935 -0.39985 Alpha occ. eigenvalues -- -0.39862 -0.39081 -0.36873 -0.36253 -0.35889 Alpha occ. eigenvalues -- -0.35500 -0.34734 -0.34405 -0.33566 -0.32806 Alpha occ. eigenvalues -- -0.30979 -0.28853 -0.27342 Alpha virt. eigenvalues -- -0.05492 -0.02110 0.01274 0.03232 0.04018 Alpha virt. eigenvalues -- 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2.53633 Alpha virt. eigenvalues -- 2.53847 2.55135 2.55868 2.56144 2.56499 Alpha virt. eigenvalues -- 2.57082 2.59566 2.60312 2.60763 2.63100 Alpha virt. eigenvalues -- 2.63939 2.64589 2.65708 2.66279 2.66449 Alpha virt. eigenvalues -- 2.66599 2.67635 2.68847 2.68898 2.69820 Alpha virt. eigenvalues -- 2.70442 2.71013 2.72646 2.73490 2.73932 Alpha virt. eigenvalues -- 2.74587 2.75322 2.76420 2.76712 2.80284 Alpha virt. eigenvalues -- 2.81011 2.83289 2.84257 2.84713 2.86191 Alpha virt. eigenvalues -- 2.87497 2.90144 2.90828 2.91854 2.92273 Alpha virt. eigenvalues -- 2.93172 2.94074 2.96013 2.97332 2.99510 Alpha virt. eigenvalues -- 3.01720 3.03084 3.04202 3.08798 3.10228 Alpha virt. eigenvalues -- 3.11826 3.12116 3.13257 3.15331 3.15891 Alpha virt. eigenvalues -- 3.19018 3.22642 3.25583 3.26089 3.26998 Alpha virt. eigenvalues -- 3.32150 3.33507 3.34359 3.36809 3.43500 Alpha virt. eigenvalues -- 3.47302 3.47697 3.49297 3.51763 3.54115 Alpha virt. eigenvalues -- 3.56048 3.58961 3.59116 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000283 0.000003 -0.000000 0.000000 -0.000000 -0.000016 22 C 0.011171 -0.000069 0.000002 0.000000 -0.000019 -0.000092 23 C -0.070729 -0.023004 0.000079 0.000005 -0.000258 0.013245 24 C 0.324211 -0.047131 0.006486 0.000674 0.006594 -0.037309 25 C 4.811330 0.542097 -0.021445 -0.024027 -0.025148 0.488048 26 C 0.542097 4.954391 0.506740 -0.035869 -0.049811 -0.070857 27 C -0.021445 0.506740 4.832562 0.542132 -0.027986 -0.049287 28 C -0.024027 -0.035869 0.542132 4.883025 0.538671 -0.032794 29 C -0.025148 -0.049811 -0.027986 0.538671 4.861489 0.480381 30 C 0.488048 -0.070857 -0.049287 -0.032794 0.480381 4.990703 31 C 0.001115 0.005161 -0.040688 0.215771 -0.040820 0.004725 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000023 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006906 0.002698 0.000116 -0.000000 0.000003 -0.000263 38 H -0.034729 0.369100 -0.034880 0.003561 0.000569 0.005201 39 H 0.002761 -0.029923 0.376200 -0.039977 0.004274 0.000635 40 H 0.002999 0.000603 0.004337 -0.041220 0.377065 -0.029872 41 H -0.039349 0.005008 0.000498 0.003674 -0.036760 0.373874 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001952 -0.000001 0.004074 2 F -0.000000 -0.000000 -0.000000 -0.001215 0.000385 0.000000 3 F 0.000000 0.000000 0.002398 -0.000011 -0.000009 0.000629 4 O 0.000000 0.000006 0.000001 0.006775 0.000000 0.001532 5 H -0.000000 -0.000045 -0.000018 0.000395 -0.000000 -0.000118 6 N 0.000000 -0.040422 -0.029643 0.000000 0.000000 0.000000 7 N 0.000000 -0.048481 0.003142 -0.000021 -0.000000 0.000007 8 N 0.000000 0.005002 -0.043618 0.000010 0.000000 0.000120 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000642 10 N 0.939673 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403085 0.005115 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005695 0.392718 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000126 0.000846 0.000215 0.000000 -0.004700 14 C -0.000000 0.000001 -0.000008 -0.003523 -0.000007 -0.028226 15 C 0.000000 0.000000 0.000085 -0.038676 0.000148 -0.021380 16 C 0.000000 0.000000 -0.000001 0.368699 0.003266 0.002407 17 C 0.000000 -0.000000 -0.000000 -0.026256 -0.044821 0.000111 18 C -0.000000 -0.000000 0.000000 0.005256 0.363544 0.000042 19 C -0.000000 0.000000 -0.000001 0.000629 -0.025666 0.000055 20 C 0.000000 0.000000 -0.000022 0.003696 0.003489 -0.008326 21 C -0.000000 0.000000 0.000004 -0.001239 0.000112 0.382883 22 C 0.000000 0.000000 0.000000 0.001308 -0.000006 -0.018990 23 C -0.000000 -0.000000 -0.000000 -0.000082 0.000000 0.000009 24 C -0.000003 0.000000 0.000000 -0.000004 0.000000 0.000456 25 C 0.001115 -0.000000 -0.000000 0.000000 -0.000000 -0.000023 26 C 0.005161 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040688 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C 0.215771 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040820 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004725 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.705190 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.533006 -0.000119 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000119 0.505068 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.536721 -0.000098 -0.000134 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.559420 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000134 -0.000002 0.518056 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000228 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006092 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006302 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000200 -0.000000 -0.000000 -0.000000 0.000000 0.000097 42 H 0.000000 0.000005 0.001617 -0.000013 0.000000 0.001810 43 H -0.000000 -0.000001 -0.000024 -0.000009 -0.000000 0.000706 37 38 39 40 41 42 1 S -0.028729 0.000008 -0.000000 -0.000000 0.000134 -0.000011 2 F 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.010635 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002931 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000068 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003703 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033537 9 N 0.004727 0.000003 0.000001 -0.000004 0.018740 -0.000003 10 N 0.000000 -0.000001 0.000555 0.000529 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000233 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002734 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.374415 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024103 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001870 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000210 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000126 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000429 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000048 0.000330 22 C 0.001898 -0.000002 -0.000000 0.000000 -0.000344 0.000225 23 C 0.356348 0.004819 0.000005 0.000001 0.000652 -0.000000 24 C -0.003218 -0.012346 -0.000180 -0.000181 -0.012511 0.000000 25 C -0.006906 -0.034729 0.002761 0.002999 -0.039349 0.000000 26 C 0.002698 0.369100 -0.029923 0.000603 0.005008 -0.000000 27 C 0.000116 -0.034880 0.376200 0.004337 0.000498 -0.000000 28 C -0.000000 0.003561 -0.039977 -0.041220 0.003674 0.000000 29 C 0.000003 0.000569 0.004274 0.377065 -0.036760 -0.000000 30 C -0.000263 0.005201 0.000635 -0.029872 0.373874 -0.000000 31 C 0.000000 -0.000228 -0.006092 -0.006302 -0.000200 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001617 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001810 37 H 0.512594 0.001971 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001971 0.590853 -0.004922 0.000015 -0.000143 0.000000 39 H -0.000001 -0.004922 0.566169 -0.000146 0.000015 0.000000 40 H 0.000000 0.000015 -0.000146 0.566572 -0.004750 -0.000000 41 H -0.000011 -0.000143 0.000015 -0.004750 0.560971 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.532694 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022033 43 1 S 0.000073 2 F -0.000000 3 F 0.000331 4 O -0.000005 5 H 0.000201 6 N -0.000163 7 N -0.000090 8 N -0.041690 9 N -0.000004 10 N 0.000000 11 C 0.000168 12 C 0.001468 13 C 0.378800 14 C -0.040046 15 C 0.005627 16 C -0.000082 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000100 21 C -0.004122 22 C -0.000050 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000024 34 H -0.000009 35 H -0.000000 36 H 0.000706 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022033 43 H 0.552011 Mulliken charges: 1 1 S 0.296802 2 F -0.286649 3 F -0.283833 4 O -0.566113 5 H 0.350413 6 N -0.472895 7 N -0.323552 8 N -0.248134 9 N -0.482082 10 N -0.472762 11 C 0.227736 12 C 0.283694 13 C -0.072329 14 C 0.312173 15 C -0.100497 16 C -0.123111 17 C 0.320688 18 C -0.139495 19 C -0.118180 20 C 0.318374 21 C -0.147027 22 C 0.110931 23 C -0.351850 24 C 0.261889 25 C 0.092828 26 C -0.134668 27 C -0.094803 28 C 0.086102 29 C -0.089096 30 C -0.124298 31 C 0.222697 32 H 0.142395 33 H 0.162460 34 H 0.145555 35 H 0.140248 36 H 0.169561 37 H 0.158847 38 H 0.111150 39 H 0.130627 40 H 0.130352 41 H 0.130452 42 H 0.156562 43 H 0.168832 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296802 2 F -0.286649 3 F -0.283833 4 O -0.215700 6 N -0.472895 7 N -0.323552 8 N -0.248134 9 N -0.482082 10 N -0.472762 11 C 0.370131 12 C 0.446155 13 C 0.253064 14 C 0.312173 15 C -0.100497 16 C 0.022444 17 C 0.320688 18 C 0.000753 19 C -0.118180 20 C 0.318374 21 C 0.022534 22 C 0.110931 23 C -0.193002 24 C 0.261889 25 C 0.092828 26 C -0.023518 27 C 0.035824 28 C 0.086102 29 C 0.041256 30 C 0.006155 31 C 0.222697 Electronic spatial extent (au): = 100023.5698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9109 Y= -3.9809 Z= -2.9785 Tot= 5.7613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.2623 YY= -232.9311 ZZ= -292.2618 XY= 24.2776 XZ= 28.7053 YZ= -65.0843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 68.8895 YY= -4.7794 ZZ= -64.1100 XY= 24.2776 XZ= 28.7053 YZ= -65.0843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -972.7028 YYY= -4638.7756 ZZZ= -6161.7592 XYY= -164.5863 XXY= -1183.7087 XXZ= -1083.3970 XZZ= -149.2426 YZZ= -2845.7163 YYZ= -2015.2736 XYZ= 276.8504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7639.2179 YYYY= -69490.6482 ZZZZ= -114481.8972 XXXY= -6904.0444 XXXZ= -3948.8725 YYYX= -6369.9016 YYYZ= -36421.0772 ZZZX= -2522.6639 ZZZY= -56683.4391 XXYY= -10515.1994 XXZZ= -12134.0394 YYZZ= -37945.3776 XXYZ= -8148.3154 YYXZ= 910.6591 ZZXY= -293.1535 N-N= 2.857399455979D+03 E-N=-9.820880847430D+03 KE= 1.741404674415D+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 -0.000250493 0.000558416 0.000710023 2 9 -0.001267843 -0.000531479 -0.000427110 3 9 -0.001089170 0.000280772 0.000389156 4 8 0.000293010 -0.000355071 -0.002902694 5 1 -0.000747056 0.000800847 0.002453889 6 7 -0.000222595 -0.000478488 -0.000797947 7 7 0.000440365 0.000737280 -0.000403294 8 7 -0.000086313 0.000193964 -0.001534868 9 7 0.000026214 0.000631556 0.000071644 10 7 -0.003438767 0.005426578 0.012701580 11 6 -0.000906501 -0.002195685 -0.000904147 12 6 0.000218566 0.001523549 0.003011568 13 6 0.000690128 0.000697767 0.000792727 14 6 0.001047237 -0.000845452 0.000674417 15 6 -0.000879758 0.000440295 -0.000760877 16 6 0.000242233 0.000121663 0.000128207 17 6 0.001618327 0.000969650 0.000625644 18 6 -0.001210536 -0.001110744 0.000505082 19 6 0.000450348 0.002199941 -0.000359951 20 6 0.000996096 -0.002162046 -0.000148591 21 6 0.000793493 0.000143308 0.000059335 22 6 0.000362163 0.000113200 -0.001202489 23 6 -0.000468646 -0.000637539 0.000706274 24 6 -0.000074955 -0.000606661 -0.000292488 25 6 -0.000068707 0.000144666 0.000196571 26 6 -0.000294723 -0.000898229 0.000042612 27 6 -0.000422426 -0.000466215 0.000630927 28 6 0.000245940 -0.000367803 -0.000895823 29 6 0.000260615 0.001112887 0.000288260 30 6 0.000056184 0.000254633 0.000010200 31 6 0.003490381 -0.005443284 -0.012849503 32 1 -0.000022282 -0.000000995 0.000192192 33 1 0.000115940 -0.000348058 0.000243075 34 1 0.000129511 0.000126800 0.000075968 35 1 0.000121177 -0.000052426 -0.000373126 36 1 -0.000009300 -0.000364172 -0.000333111 37 1 0.000197305 0.000101004 -0.000276635 38 1 0.000035930 0.000447147 0.000248224 39 1 0.000147377 -0.000056981 -0.000408279 40 1 0.000052254 -0.000244516 -0.000301883 41 1 -0.000133175 0.000077100 0.000424035 42 1 -0.000064395 -0.000450034 0.000113835 43 1 -0.000373150 0.000512855 -0.000122632 ------------------------------------------------------------------- Cartesian Forces: Max 0.012849503 RMS 0.001940616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014233891 RMS 0.001026878 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-3.28238672D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01286448 RMS(Int)= 0.00004579 Iteration 2 RMS(Cart)= 0.00007863 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00001 0.00000 -0.00008 -0.00008 3.29652 R2 3.24376 -0.00037 0.00000 -0.00123 -0.00123 3.24253 R3 2.53348 0.00144 0.00000 0.00252 0.00252 2.53600 R4 2.56236 -0.00107 0.00000 -0.00198 -0.00198 2.56038 R5 1.85964 -0.00269 0.00000 -0.00530 -0.00530 1.85434 R6 2.61040 -0.00025 0.00000 -0.00051 -0.00051 2.60990 R7 2.55500 0.00099 0.00000 0.00207 0.00207 2.55707 R8 2.48956 0.00222 0.00000 0.00370 0.00370 2.49326 R9 2.56177 0.00042 0.00000 0.00049 0.00049 2.56226 R10 2.49362 -0.00039 0.00000 -0.00062 -0.00062 2.49300 R11 2.53736 -0.00152 0.00000 -0.00282 -0.00282 2.53454 R12 2.74467 0.00023 0.00000 0.00060 0.00060 2.74528 R13 2.45291 0.00060 0.00000 0.00094 0.00094 2.45385 R14 2.60134 0.00097 0.00000 0.00203 0.00203 2.60337 R15 2.17597 0.01423 0.00000 0.01066 0.01066 2.18662 R16 2.04236 -0.00013 0.00000 -0.00036 -0.00036 2.04201 R17 2.04124 -0.00023 0.00000 -0.00063 -0.00063 2.04061 R18 2.86581 -0.00035 0.00000 -0.00113 -0.00113 2.86468 R19 2.05271 -0.00041 0.00000 -0.00117 -0.00117 2.05154 R20 2.06736 -0.00062 0.00000 -0.00180 -0.00180 2.06557 R21 2.93791 0.00070 0.00000 0.00249 0.00249 2.94040 R22 2.78352 -0.00044 0.00000 -0.00180 -0.00180 2.78172 R23 2.80795 -0.00062 0.00000 -0.00205 -0.00205 2.80590 R24 2.78903 -0.00043 0.00000 -0.00126 -0.00126 2.78777 R25 2.97505 0.00002 0.00000 0.00088 0.00089 2.97594 R26 2.53900 -0.00017 0.00000 -0.00041 -0.00042 2.53859 R27 2.04403 -0.00014 0.00000 -0.00039 -0.00039 2.04363 R28 2.74634 -0.00050 0.00000 -0.00129 -0.00129 2.74505 R29 2.53312 0.00104 0.00000 0.00196 0.00196 2.53508 R30 2.05682 -0.00023 0.00000 -0.00065 -0.00065 2.05617 R31 2.50450 0.00127 0.00000 0.00220 0.00221 2.50671 R32 2.79162 -0.00007 0.00000 -0.00021 -0.00021 2.79141 R33 2.05114 -0.00040 0.00000 -0.00114 -0.00114 2.05000 R34 2.57961 -0.00016 0.00000 -0.00031 -0.00031 2.57930 R35 2.04084 -0.00030 0.00000 -0.00082 -0.00082 2.04001 R36 2.78597 0.00009 0.00000 0.00026 0.00026 2.78622 R37 2.64283 0.00037 0.00000 0.00082 0.00082 2.64365 R38 2.64176 0.00046 0.00000 0.00100 0.00100 2.64276 R39 2.61467 -0.00040 0.00000 -0.00083 -0.00083 2.61384 R40 2.04975 -0.00048 0.00000 -0.00136 -0.00136 2.04838 R41 2.64148 0.00030 0.00000 0.00065 0.00065 2.64214 R42 2.04907 -0.00031 0.00000 -0.00088 -0.00088 2.04818 R43 2.63994 0.00014 0.00000 0.00030 0.00030 2.64023 R44 2.71081 -0.00015 0.00000 -0.00037 -0.00037 2.71044 R45 2.61644 -0.00043 0.00000 -0.00090 -0.00090 2.61553 R46 2.04927 -0.00029 0.00000 -0.00081 -0.00081 2.04847 R47 2.04662 -0.00031 0.00000 -0.00087 -0.00087 2.04576 A1 1.55008 0.00086 0.00000 0.00310 0.00309 1.55318 A2 1.87201 -0.00013 0.00000 -0.00082 -0.00082 1.87119 A3 1.79485 0.00064 0.00000 0.00411 0.00410 1.79895 A4 1.79321 0.00097 0.00000 0.00324 0.00324 1.79645 A5 1.90474 0.00054 0.00000 0.00152 0.00152 1.90626 A6 2.09243 -0.00015 0.00000 -0.00028 -0.00028 2.09216 A7 2.28587 -0.00039 0.00000 -0.00125 -0.00125 2.28463 A8 1.95623 -0.00016 0.00000 -0.00013 -0.00013 1.95611 A9 2.00251 -0.00132 0.00000 -0.00534 -0.00534 1.99717 A10 2.15567 0.00081 0.00000 0.00360 0.00360 2.15926 A11 2.12501 0.00051 0.00000 0.00174 0.00174 2.12675 A12 1.92942 -0.00083 0.00000 -0.00351 -0.00351 1.92591 A13 2.20869 0.00069 0.00000 0.00345 0.00345 2.21214 A14 2.14501 0.00015 0.00000 0.00009 0.00009 2.14510 A15 1.93584 -0.00115 0.00000 -0.00523 -0.00523 1.93060 A16 1.88597 0.00053 0.00000 0.00430 0.00430 1.89027 A17 1.89857 0.00035 0.00000 0.00045 0.00044 1.89901 A18 1.95796 0.00039 0.00000 0.00278 0.00279 1.96075 A19 1.87596 0.00012 0.00000 -0.00159 -0.00159 1.87437 A20 1.90879 -0.00023 0.00000 -0.00079 -0.00079 1.90800 A21 1.96701 0.00009 0.00000 0.00036 0.00035 1.96735 A22 2.01592 -0.00070 0.00000 -0.00634 -0.00633 2.00958 A23 1.99970 0.00000 0.00000 0.00360 0.00360 2.00330 A24 2.13084 0.00056 0.00000 0.00237 0.00237 2.13320 A25 2.10702 0.00001 0.00000 -0.00004 -0.00005 2.10697 A26 2.04038 -0.00014 0.00000 -0.00133 -0.00133 2.03905 A27 2.14737 0.00039 0.00000 0.00420 0.00420 2.15156 A28 1.93885 -0.00015 0.00000 -0.00070 -0.00070 1.93815 A29 2.08548 -0.00001 0.00000 -0.00179 -0.00179 2.08368 A30 2.10068 0.00019 0.00000 0.00086 0.00086 2.10154 A31 2.10407 0.00029 0.00000 0.00038 0.00038 2.10444 A32 2.08038 -0.00028 0.00000 -0.00099 -0.00099 2.07938 A33 2.09866 -0.00002 0.00000 0.00062 0.00062 2.09929 A34 2.11241 -0.00019 0.00000 -0.00042 -0.00042 2.11199 A35 2.07412 -0.00012 0.00000 -0.00009 -0.00010 2.07402 A36 2.08031 0.00031 0.00000 0.00085 0.00086 2.08117 A37 2.01144 0.00001 0.00000 0.00047 0.00046 2.01191 A38 2.06945 0.00002 0.00000 0.00066 0.00065 2.07010 A39 2.18061 0.00001 0.00000 0.00070 0.00069 2.18130 A40 2.16712 -0.00095 0.00000 -0.00337 -0.00336 2.16376 A41 2.05992 0.00040 0.00000 0.00206 0.00205 2.06197 A42 2.13004 -0.00089 0.00000 -0.00308 -0.00310 2.12694 A43 2.08042 0.00052 0.00000 0.00237 0.00236 2.08278 A44 2.18773 -0.00041 0.00000 -0.00026 -0.00025 2.18748 A45 2.03218 0.00011 0.00000 -0.00207 -0.00208 2.03011 A46 2.15947 -0.00080 0.00000 -0.00362 -0.00362 2.15585 A47 1.93429 0.00039 0.00000 0.00183 0.00183 1.93612 A48 1.93249 0.00031 0.00000 0.00214 0.00214 1.93463 A49 1.99077 -0.00061 0.00000 -0.00227 -0.00227 1.98850 A50 2.19675 -0.00003 0.00000 -0.00018 -0.00018 2.19658 A51 2.09545 0.00064 0.00000 0.00248 0.00248 2.09793 A52 1.93653 -0.00052 0.00000 -0.00250 -0.00250 1.93403 A53 2.10270 0.00006 0.00000 0.00003 0.00003 2.10273 A54 2.24394 0.00045 0.00000 0.00248 0.00248 2.24642 A55 1.99105 0.00042 0.00000 0.00187 0.00187 1.99292 A56 2.07586 0.00025 0.00000 0.00093 0.00093 2.07679 A57 2.21627 -0.00068 0.00000 -0.00280 -0.00280 2.21348 A58 2.12376 -0.00054 0.00000 -0.00221 -0.00221 2.12155 A59 2.08711 0.00022 0.00000 0.00084 0.00084 2.08795 A60 2.07232 0.00032 0.00000 0.00137 0.00137 2.07369 A61 2.11004 -0.00022 0.00000 -0.00089 -0.00089 2.10915 A62 2.09871 0.00029 0.00000 0.00153 0.00153 2.10024 A63 2.07444 -0.00006 0.00000 -0.00064 -0.00064 2.07380 A64 2.09282 -0.00033 0.00000 -0.00140 -0.00140 2.09142 A65 2.10135 -0.00015 0.00000 -0.00125 -0.00125 2.10010 A66 2.08901 0.00048 0.00000 0.00265 0.00265 2.09166 A67 2.08855 0.00077 0.00000 0.00314 0.00314 2.09169 A68 2.09586 -0.00032 0.00000 -0.00130 -0.00130 2.09456 A69 2.09878 -0.00045 0.00000 -0.00184 -0.00184 2.09694 A70 2.09457 -0.00053 0.00000 -0.00235 -0.00235 2.09223 A71 2.08818 0.00054 0.00000 0.00289 0.00289 2.09107 A72 2.10043 -0.00001 0.00000 -0.00054 -0.00054 2.09989 A73 2.10808 0.00001 0.00000 0.00013 0.00013 2.10821 A74 2.07216 0.00033 0.00000 0.00203 0.00203 2.07419 A75 2.10294 -0.00034 0.00000 -0.00215 -0.00215 2.10079 A76 3.14071 0.00001 0.00000 0.00067 0.00067 3.14137 A77 3.14207 -0.00000 0.00000 -0.00029 -0.00029 3.14178 D1 0.01317 -0.00009 0.00000 -0.00459 -0.00459 0.00857 D2 3.13232 -0.00005 0.00000 -0.00268 -0.00269 3.12963 D3 -0.01219 0.00007 0.00000 0.00393 0.00393 -0.00825 D4 3.13437 0.00004 0.00000 0.00214 0.00215 3.13652 D5 -0.79884 -0.00002 0.00000 0.00214 0.00213 -0.79671 D6 1.76476 0.00012 0.00000 -0.00239 -0.00237 1.76239 D7 2.98584 -0.00017 0.00000 -0.00298 -0.00299 2.98284 D8 -0.00885 0.00000 0.00000 -0.00025 -0.00024 -0.00909 D9 3.13327 0.00002 0.00000 0.00107 0.00107 3.13434 D10 0.00998 -0.00005 0.00000 -0.00191 -0.00191 0.00807 D11 -3.11978 -0.00012 0.00000 -0.00479 -0.00479 -3.12458 D12 0.00248 -0.00007 0.00000 -0.00328 -0.00328 -0.00081 D13 3.12806 -0.00008 0.00000 -0.00344 -0.00345 3.12461 D14 0.00405 0.00005 0.00000 0.00220 0.00220 0.00624 D15 -3.13805 0.00002 0.00000 0.00091 0.00091 -3.13715 D16 -0.00826 0.00008 0.00000 0.00343 0.00342 -0.00484 D17 3.12201 0.00016 0.00000 0.00621 0.00620 3.12821 D18 -3.13148 0.00008 0.00000 0.00360 0.00359 -3.12788 D19 -0.00120 0.00016 0.00000 0.00638 0.00637 0.00517 D20 -0.90290 0.00025 0.00000 0.01323 0.01322 -0.88968 D21 -3.05575 0.00015 0.00000 0.01022 0.01022 -3.04553 D22 1.15683 -0.00007 0.00000 0.00848 0.00848 1.16531 D23 2.21866 0.00025 0.00000 0.01305 0.01305 2.23171 D24 0.06581 0.00015 0.00000 0.01005 0.01005 0.07586 D25 -2.00479 -0.00007 0.00000 0.00831 0.00831 -1.99648 D26 -0.01030 0.00008 0.00000 0.00393 0.00392 -0.00638 D27 -3.13088 0.00005 0.00000 0.00217 0.00217 -3.12871 D28 0.00055 -0.00002 0.00000 -0.00077 -0.00077 -0.00022 D29 -3.13920 -0.00002 0.00000 -0.00133 -0.00133 -3.14053 D30 1.14356 -0.00030 0.00000 -0.01512 -0.01512 1.12844 D31 -1.37682 0.00003 0.00000 -0.00693 -0.00692 -1.38374 D32 -2.68525 -0.00015 0.00000 -0.00815 -0.00814 -2.69339 D33 -3.02876 -0.00017 0.00000 -0.01137 -0.01138 -3.04013 D34 0.73405 0.00016 0.00000 -0.00318 -0.00318 0.73087 D35 -0.57438 -0.00001 0.00000 -0.00440 -0.00440 -0.57878 D36 -0.92986 -0.00015 0.00000 -0.01172 -0.01172 -0.94158 D37 2.83294 0.00018 0.00000 -0.00352 -0.00353 2.82942 D38 1.52451 0.00001 0.00000 -0.00475 -0.00475 1.51976 D39 -0.05522 0.00028 0.00000 0.00876 0.00876 -0.04646 D40 -2.57233 0.00016 0.00000 0.00524 0.00523 -2.56710 D41 2.44923 0.00022 0.00000 0.00264 0.00264 2.45187 D42 -0.06788 0.00010 0.00000 -0.00089 -0.00089 -0.06877 D43 0.09698 0.00015 0.00000 0.00494 0.00494 0.10192 D44 2.65980 0.00027 0.00000 0.00517 0.00518 2.66497 D45 -2.34551 -0.00004 0.00000 -0.00094 -0.00095 -2.34645 D46 0.21731 0.00008 0.00000 -0.00071 -0.00071 0.21660 D47 -2.88317 -0.00027 0.00000 -0.00315 -0.00315 -2.88632 D48 0.27179 -0.00028 0.00000 -0.00388 -0.00388 0.26791 D49 -0.29469 0.00003 0.00000 0.00172 0.00171 -0.29298 D50 2.86028 0.00002 0.00000 0.00099 0.00099 2.86126 D51 2.27417 0.00014 0.00000 -0.00059 -0.00059 2.27358 D52 -0.85405 0.00013 0.00000 -0.00132 -0.00131 -0.85537 D53 0.09797 0.00000 0.00000 -0.00489 -0.00489 0.09309 D54 3.07180 0.00011 0.00000 0.00358 0.00358 3.07538 D55 -2.45067 -0.00010 0.00000 -0.00791 -0.00792 -2.45858 D56 0.52316 0.00001 0.00000 0.00056 0.00056 0.52372 D57 1.26934 -0.00014 0.00000 -0.00459 -0.00459 1.26475 D58 -2.04002 -0.00002 0.00000 0.00388 0.00388 -2.03613 D59 -0.19198 -0.00019 0.00000 -0.00253 -0.00253 -0.19451 D60 -2.55111 -0.00027 0.00000 -0.00423 -0.00423 -2.55534 D61 2.32350 -0.00019 0.00000 -0.00568 -0.00568 2.31783 D62 -0.03563 -0.00027 0.00000 -0.00737 -0.00737 -0.04301 D63 3.13934 -0.00013 0.00000 -0.00393 -0.00393 3.13541 D64 -0.19774 -0.00010 0.00000 -0.00193 -0.00193 -0.19966 D65 -0.01577 -0.00012 0.00000 -0.00321 -0.00321 -0.01897 D66 2.93034 -0.00009 0.00000 -0.00121 -0.00121 2.92914 D67 -2.82721 0.00005 0.00000 0.00238 0.00238 -2.82483 D68 0.52547 -0.00013 0.00000 -0.00651 -0.00651 0.51896 D69 0.50555 0.00003 0.00000 0.00046 0.00046 0.50601 D70 -2.42496 -0.00015 0.00000 -0.00842 -0.00843 -2.43339 D71 -0.28080 0.00009 0.00000 0.00181 0.00180 -0.27900 D72 2.63440 0.00028 0.00000 0.01133 0.01133 2.64573 D73 2.72176 0.00019 0.00000 0.00716 0.00715 2.72890 D74 -0.24506 -0.00006 0.00000 -0.00220 -0.00219 -0.24725 D75 -0.13723 0.00009 0.00000 0.00019 0.00019 -0.13704 D76 2.98069 0.00011 0.00000 0.00215 0.00215 2.98284 D77 1.19572 -0.00010 0.00000 -0.00048 -0.00048 1.19524 D78 -1.96954 -0.00007 0.00000 0.00148 0.00148 -1.96806 D79 -2.72765 0.00001 0.00000 0.00111 0.00111 -2.72654 D80 0.39027 0.00004 0.00000 0.00306 0.00306 0.39333 D81 0.00939 -0.00005 0.00000 -0.00271 -0.00271 0.00668 D82 -3.13421 -0.00004 0.00000 -0.00210 -0.00210 -3.13631 D83 -3.13768 -0.00001 0.00000 -0.00075 -0.00075 -3.13843 D84 0.00190 -0.00001 0.00000 -0.00014 -0.00014 0.00176 D85 -3.09607 -0.00001 0.00000 -0.00056 -0.00056 -3.09664 D86 0.04569 -0.00001 0.00000 -0.00064 -0.00064 0.04505 D87 0.04762 -0.00001 0.00000 -0.00120 -0.00120 0.04642 D88 -3.09380 -0.00001 0.00000 -0.00128 -0.00128 -3.09508 D89 -3.13964 0.00000 0.00000 0.00022 0.00022 -3.13942 D90 0.00532 -0.00000 0.00000 -0.00017 -0.00017 0.00515 D91 0.00178 0.00001 0.00000 0.00029 0.00029 0.00208 D92 -3.13644 -0.00000 0.00000 -0.00010 -0.00010 -3.13654 D93 3.14007 0.00000 0.00000 0.00005 0.00005 3.14012 D94 -0.00081 -0.00001 0.00000 -0.00037 -0.00037 -0.00118 D95 -0.00136 -0.00000 0.00000 -0.00002 -0.00002 -0.00138 D96 3.14094 -0.00001 0.00000 -0.00044 -0.00044 3.14050 D97 -0.00109 -0.00001 0.00000 -0.00027 -0.00027 -0.00135 D98 -3.14108 -0.00001 0.00000 -0.00027 -0.00027 -3.14135 D99 3.13719 0.00000 0.00000 0.00012 0.00012 3.13731 D100 -0.00280 0.00000 0.00000 0.00012 0.00012 -0.00268 D101 -0.00006 -0.00000 0.00000 -0.00003 -0.00003 -0.00009 D102 -3.14062 -0.00000 0.00000 -0.00004 -0.00004 -3.14066 D103 3.13994 -0.00000 0.00000 -0.00003 -0.00003 3.13991 D104 -0.00062 -0.00000 0.00000 -0.00004 -0.00004 -0.00065 D105 0.00048 0.00001 0.00000 0.00030 0.00030 0.00077 D106 3.14145 0.00001 0.00000 0.00026 0.00026 -3.14148 D107 3.14103 0.00001 0.00000 0.00031 0.00031 3.14134 D108 -0.00118 0.00001 0.00000 0.00027 0.00027 -0.00091 D109 0.00025 -0.00001 0.00000 -0.00027 -0.00027 -0.00002 D110 3.14112 0.00000 0.00000 0.00016 0.00016 3.14127 D111 -3.14072 -0.00001 0.00000 -0.00024 -0.00024 -3.14096 D112 0.00015 0.00000 0.00000 0.00019 0.00019 0.00034 Item Value Threshold Converged? Maximum Force 0.014234 0.000002 NO RMS Force 0.001027 0.000001 NO Maximum Displacement 0.060461 0.000006 NO RMS Displacement 0.012859 0.000004 NO Predicted change in Energy=-1.646266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.653862 5.315443 7.274254 2 9 0 -1.141687 7.909571 3.739552 3 9 0 3.804889 9.732118 3.874285 4 8 0 3.131755 5.701792 4.871410 5 1 0 3.402334 5.441200 3.964892 6 7 0 5.374201 7.327823 0.989082 7 7 0 4.562012 5.953573 2.570130 8 7 0 5.021352 7.098762 3.132259 9 7 0 1.997378 7.558609 8.464729 10 7 0 -0.377380 9.331786 15.475499 11 6 0 4.792098 6.142658 1.284945 12 6 0 5.496976 7.903057 2.170092 13 6 0 4.923769 7.289269 4.569141 14 6 0 3.511635 7.017705 5.048881 15 6 0 2.368341 8.062101 4.896476 16 6 0 1.029603 7.540354 4.521980 17 6 0 0.069018 8.372633 4.087001 18 6 0 0.258890 9.806633 4.219975 19 6 0 1.534564 10.220658 4.190293 20 6 0 2.578163 9.418928 4.356767 21 6 0 3.000814 7.647006 6.277656 22 6 0 2.249116 6.953715 7.343617 23 6 0 1.027755 5.507980 8.860174 24 6 0 1.303509 6.754744 9.342368 25 6 0 0.936052 7.291724 10.665433 26 6 0 0.278594 6.505630 11.617742 27 6 0 -0.061543 7.025261 12.853657 28 6 0 0.254695 8.352004 13.161211 29 6 0 0.912738 9.146330 12.218842 30 6 0 1.247994 8.617071 10.984675 31 6 0 -0.095176 8.894447 14.442058 32 1 0 4.532092 5.400514 0.543811 33 1 0 5.907183 8.881175 2.372770 34 1 0 0.832373 6.481112 4.614870 35 1 0 -0.588687 10.418644 4.521588 36 1 0 3.597900 8.454081 6.688676 37 1 0 0.500392 4.698944 9.342599 38 1 0 0.029161 5.473882 11.398094 39 1 0 -0.570632 6.408610 13.585304 40 1 0 1.157739 10.174857 12.457938 41 1 0 1.757670 9.225496 10.248466 42 1 0 5.252222 8.297360 4.802514 43 1 0 5.581265 6.570736 5.065294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.199876 0.000000 3 F 5.974422 5.273371 0.000000 4 O 2.847296 4.941426 4.206054 0.000000 5 H 3.744976 5.176075 4.310712 0.981273 0.000000 6 N 7.575882 7.096500 4.070353 4.769173 4.037704 7 N 5.567165 6.142122 4.068348 2.721198 1.884871 8 N 5.628173 6.245739 2.994152 2.923482 2.462115 9 N 2.562621 5.683678 5.391049 4.200776 5.167771 10 N 9.355072 11.846490 12.338550 11.744684 12.724660 11 C 6.812094 6.660096 4.534697 3.976661 3.099290 12 C 6.893311 6.821663 3.018757 4.211527 3.697239 13 C 4.680376 6.153272 2.775289 2.413041 2.468855 14 C 3.361741 4.915605 2.972156 1.381098 1.916337 15 C 3.702491 3.698923 2.428477 2.480824 2.967510 16 C 3.593736 2.337310 3.595212 2.814507 3.216620 17 C 4.692198 1.341996 3.981229 4.138725 4.440631 18 C 5.607616 2.406505 3.563588 5.052469 5.385472 19 C 5.795358 3.564633 2.343695 4.840980 5.136398 20 C 5.119048 4.061575 1.354892 3.793207 4.081071 21 C 2.871180 4.865309 3.281832 2.403857 3.221130 22 C 1.744441 5.039890 4.709163 2.908294 3.877293 23 C 1.715874 6.057631 7.100346 4.513825 5.441220 24 C 2.543901 6.221267 6.709813 4.943749 5.920111 25 C 3.990117 7.257173 7.765657 6.396850 7.375922 26 C 4.708906 8.127369 9.099786 7.368831 8.334079 27 C 6.082419 9.220392 10.144234 8.698562 9.670462 28 C 6.770128 9.534846 10.037708 9.166346 10.146561 29 C 6.298723 8.811844 8.850950 8.412706 9.383697 30 C 4.983242 7.661784 7.637976 7.029894 8.000293 31 C 8.200355 10.798556 11.295576 10.592612 11.572748 32 H 7.320540 6.978531 5.512138 4.558489 3.603027 33 H 7.404710 7.245597 2.719980 4.904557 4.543407 34 H 3.017606 2.589130 4.466918 2.441374 2.847558 35 H 6.216821 2.685673 4.493755 6.017704 6.404148 36 H 3.738079 5.608699 3.097905 3.330892 4.066288 37 H 2.447164 6.663233 8.133572 5.284061 6.155643 38 H 4.435179 8.121375 9.433790 7.230189 8.162834 39 H 6.780320 9.975862 11.157722 9.494167 10.453356 40 H 7.122544 9.296728 8.993471 9.025545 9.978855 41 H 4.913780 7.245957 6.714012 6.573989 7.517255 42 H 5.286731 6.493253 2.239400 3.352327 3.504475 43 H 4.677581 6.981988 3.816851 2.606292 2.689699 6 7 8 9 10 6 N 0.000000 7 N 2.246759 0.000000 8 N 2.184074 1.355891 0.000000 9 N 8.206186 6.625691 6.147447 0.000000 10 N 15.714733 14.225276 13.656071 7.611474 0.000000 11 C 1.353143 1.319239 2.092668 7.833560 15.435863 12 C 1.319376 2.198790 1.341221 7.210290 14.614485 13 C 3.608490 2.431254 1.452737 4.879745 12.297264 14 C 4.477421 2.894802 2.441158 3.775389 11.366344 15 C 4.984184 3.830140 3.328506 3.622643 11.003036 16 C 5.603755 4.336532 4.249751 4.059826 11.187869 17 C 6.231670 5.323509 5.201912 4.852392 11.437532 18 C 6.538316 6.007073 5.585403 5.108218 11.283490 19 C 5.775731 5.477078 4.798266 5.056827 11.480483 20 C 4.850964 4.374519 3.584935 4.546806 11.505174 21 C 5.805503 4.364723 3.778447 2.407900 9.942384 22 C 7.091279 5.397773 5.043993 1.298522 8.870243 23 C 9.173741 7.228705 7.161593 2.302526 7.769068 24 C 9.310013 7.557971 7.246113 1.377644 6.861620 25 C 10.645667 8.970627 8.571791 2.457791 5.387365 26 C 11.815652 10.025553 9.739044 3.742255 4.826982 27 C 13.054003 11.325930 10.970269 4.877121 3.506262 28 C 13.244584 11.682313 11.174592 5.071821 2.591413 29 C 12.219620 10.798543 10.180335 4.217898 3.507794 30 C 10.890345 9.427698 8.843298 2.834086 4.829096 31 C 14.606539 13.087430 12.542523 6.472381 1.157110 32 H 2.149868 2.100652 3.134244 8.592036 16.202257 33 H 2.147455 3.227892 2.130379 7.358514 14.538924 34 H 5.872943 4.285961 4.486331 4.164090 11.293498 35 H 7.588664 7.090470 6.665162 5.515060 11.009726 36 H 6.075284 4.913702 4.063398 2.553019 9.684084 37 H 10.022288 7.996073 8.047765 3.345042 7.736031 38 H 11.847113 9.935280 9.792151 4.101780 5.627960 39 H 13.958896 12.160803 11.874878 5.842727 3.486422 40 H 12.546666 11.277281 10.552637 4.847213 3.488988 41 H 10.120111 8.804923 8.112645 2.453098 5.647266 42 H 3.936641 3.309571 2.068741 4.954955 12.110948 43 H 4.151091 2.765069 2.080610 5.037489 12.308584 11 12 13 14 15 11 C 0.000000 12 C 2.092688 0.000000 13 C 3.481091 2.541798 0.000000 14 C 4.070934 3.607333 1.515922 0.000000 15 C 4.754158 4.152930 2.689727 1.555993 0.000000 16 C 5.156386 5.061655 3.902537 2.590612 1.484818 17 C 5.927207 5.775619 4.997474 3.822651 2.457350 18 C 6.526031 5.938280 5.312263 4.364121 2.819721 19 C 5.973496 5.015296 4.497030 3.860685 2.419348 20 C 5.007149 3.949542 3.175282 2.667632 1.475225 21 C 5.513522 4.813364 2.597067 1.472021 1.574797 22 C 6.620580 6.181845 3.868344 2.619898 2.689096 23 C 8.482758 8.394494 6.063405 4.793212 4.902205 24 C 8.801532 8.387212 6.014624 4.835183 4.754893 25 C 10.207006 9.661603 7.284687 6.185011 5.993813 26 C 11.281407 10.883124 8.477884 7.339258 7.208679 27 C 12.576641 12.075024 9.672447 8.583832 8.384277 28 C 12.904066 12.185555 9.836327 8.842958 8.535654 29 C 11.984221 11.114780 8.834872 7.917932 7.543962 30 C 10.619234 9.811245 7.512220 6.551006 6.215250 31 C 14.302706 13.522432 11.191108 10.235381 9.893425 32 H 1.080583 3.136640 4.463641 4.894108 5.541801 33 H 3.150595 1.079843 2.885362 4.046325 4.423051 34 H 5.184821 5.455033 4.170699 2.766720 2.222167 35 H 7.596892 6.992354 6.338961 5.353230 3.799717 36 H 5.997423 4.932313 2.758105 2.181638 2.208494 37 H 9.242772 9.310051 7.004424 5.734130 5.879461 38 H 11.198598 10.997905 8.595779 7.404290 7.378460 39 H 13.421193 13.013696 10.595055 9.481899 9.320264 40 H 12.421874 11.394289 9.205581 8.390623 7.943866 41 H 9.952705 8.999521 6.784386 5.914932 5.510917 42 H 4.150631 2.673018 1.085629 2.174363 2.894986 43 H 3.885495 3.188162 1.093050 2.117409 3.546203 16 17 18 19 20 16 C 0.000000 17 C 1.343361 0.000000 18 C 2.412722 1.452615 0.000000 19 C 2.747550 2.360867 1.341507 0.000000 20 C 2.440158 2.731907 2.355431 1.326493 0.000000 21 C 2.641864 3.731077 4.051690 3.623625 2.647292 22 C 3.129376 4.167938 4.675177 4.596406 3.886749 23 C 4.790665 5.648769 6.371893 6.653869 6.162788 24 C 4.891661 5.635638 6.053443 6.213680 5.794725 25 C 6.149193 6.722787 6.951780 7.131921 6.857170 26 C 7.210028 7.761551 8.100862 8.399159 8.154574 27 C 8.418596 8.870553 9.076297 9.370805 9.213839 28 C 8.711806 9.076133 9.058789 9.252421 9.168155 29 C 7.863491 8.212022 8.052663 8.123942 8.041155 30 C 6.555412 7.001974 6.939348 6.986932 6.807458 31 C 10.075050 10.369496 10.268809 10.464873 10.446766 32 H 5.715958 6.427031 7.154602 6.746540 5.874021 33 H 5.496152 6.105848 6.014304 4.921119 3.912518 34 H 1.081444 2.106943 3.397634 3.828516 3.427121 35 H 3.302033 2.192625 1.088079 2.158043 3.324987 36 H 3.482185 4.385015 4.367250 3.690537 2.721873 37 H 5.620679 6.426770 7.237961 7.622669 7.173137 38 H 7.249285 7.864885 8.387544 8.760736 8.464105 39 H 9.272833 9.720303 9.997202 10.355181 10.205038 40 H 8.362802 8.631681 8.295032 8.276355 8.259419 41 H 6.013520 6.445353 6.239132 6.143417 5.951701 42 H 4.299100 5.232899 5.248868 4.230232 2.933802 43 H 4.685400 5.881221 6.285958 5.519361 4.199146 21 22 23 24 25 21 C 0.000000 22 C 1.477151 0.000000 23 C 3.890732 2.425246 0.000000 24 C 3.615167 2.220082 1.364908 0.000000 25 C 4.862309 3.587874 2.539510 1.474405 0.000000 26 C 6.101617 4.727777 3.026669 2.507954 1.398959 27 C 7.280685 5.975349 4.408697 3.776995 2.419612 28 C 7.444563 6.306927 5.213925 4.270224 2.795953 29 C 6.473463 5.510107 4.952925 3.761181 2.419336 30 C 5.115606 4.126293 3.772063 2.483650 1.398488 31 C 8.820359 7.723342 6.624694 5.704515 4.230255 32 H 6.345748 7.339058 9.025177 9.469546 10.906668 33 H 5.021782 6.465747 8.790545 8.619213 9.798304 34 H 2.970909 3.110719 4.359790 4.758790 6.105501 35 H 4.863155 5.293648 6.749136 6.343855 7.060402 36 H 1.084813 2.121147 4.472199 3.897956 4.924541 37 H 4.933260 3.483957 1.079529 2.207104 2.943161 38 H 6.306510 4.853544 2.727524 2.736892 2.159582 39 H 8.227427 6.870718 5.068809 4.651313 3.402298 40 H 6.926965 6.141917 5.894111 4.628736 3.402158 41 H 4.450210 3.720303 4.034856 2.670560 2.142053 42 H 2.769086 4.157070 6.487786 6.211463 7.349452 43 H 3.047443 4.054707 6.022045 6.051977 7.311593 26 27 28 29 30 26 C 0.000000 27 C 1.383183 0.000000 28 C 2.406650 1.398158 0.000000 29 C 2.781502 2.418915 1.397152 0.000000 30 C 2.408048 2.782417 2.407118 1.384081 0.000000 31 C 3.717918 2.453163 1.434302 2.453982 3.719482 32 H 11.914087 13.239093 13.645739 12.784256 11.408031 33 H 11.081233 12.203241 12.191026 11.043547 9.795034 34 H 7.024776 8.304986 8.767776 8.057929 6.731231 35 H 8.149801 9.012008 8.923305 7.944858 6.956331 36 H 6.253794 7.310270 7.285681 6.186440 4.899411 37 H 2.913689 4.249123 5.290275 5.312442 4.313588 38 H 1.083959 2.129240 3.382755 3.865386 3.396485 39 H 2.145203 1.083852 2.153555 3.400399 3.866261 40 H 3.865495 3.400471 2.152411 1.084002 2.146008 41 H 3.385299 3.864918 3.392050 2.145357 1.082568 42 H 8.625230 9.730120 9.738895 8.634454 7.372595 43 H 8.429539 9.628420 9.853382 8.922000 7.616022 31 32 33 34 35 31 C 0.000000 32 H 15.059231 0.000000 33 H 13.479474 4.165449 0.000000 34 H 10.161602 5.606169 6.044916 0.000000 35 H 10.049002 8.199191 7.012672 4.187156 0.000000 36 H 8.599283 6.925052 4.913476 3.980127 5.107180 37 H 6.630342 9.703889 9.762324 5.063373 7.559312 38 H 4.580551 11.751478 11.296781 6.904476 8.492275 39 H 2.671979 14.040462 13.183193 9.079777 9.911187 40 H 2.673196 13.271286 11.222364 8.675444 8.129889 41 H 4.596613 10.793898 8.908626 6.334447 6.302866 42 H 11.039565 5.200659 2.583306 4.782157 6.220529 43 H 11.204701 4.786856 3.562869 4.771047 7.291799 36 37 38 39 40 36 H 0.000000 37 H 5.544269 0.000000 38 H 6.617863 2.246697 0.000000 39 H 8.314090 4.697935 2.453030 0.000000 40 H 6.496141 6.334277 4.949356 4.294512 0.000000 41 H 4.080887 4.784456 4.287656 4.948770 2.478502 42 H 2.513752 7.492720 8.874349 10.705624 8.882303 43 H 3.180581 6.900306 8.493133 10.510123 9.338547 41 42 43 41 H 0.000000 42 H 6.536951 0.000000 43 H 6.966556 1.777232 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174547 0.0636601 0.0614866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.6753462477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.002956 0.001548 -0.000550 Rot= 1.000000 -0.000036 0.000007 -0.000128 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2888 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2239 2147. Error on total polarization charges = 0.00615 SCF Done: E(RCAM-B3LYP) = -1754.11056356 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000289893 -0.000291261 -0.000060966 2 9 -0.000444863 -0.000249768 -0.000024814 3 9 -0.000103982 -0.000542018 0.000057772 4 8 -0.000272358 0.000450399 0.001271821 5 1 0.000174578 -0.000251573 -0.000303426 6 7 0.000242100 0.000116263 -0.001045025 7 7 -0.000029288 0.000322462 0.000018691 8 7 0.000116317 -0.000390574 -0.000714996 9 7 -0.000002597 0.000035446 0.000404019 10 7 -0.000023454 0.000021372 0.000094578 11 6 0.000596065 0.001018206 0.000543518 12 6 -0.000699434 -0.000657969 0.000232014 13 6 -0.000136935 -0.000160277 0.000274792 14 6 -0.000220505 -0.000941410 0.000102977 15 6 -0.000278786 0.001336981 -0.000570469 16 6 0.000034894 -0.000296211 0.000042668 17 6 0.000543921 0.000732287 0.000236472 18 6 -0.000465623 -0.001068016 -0.000215784 19 6 0.000145252 0.001728748 -0.000106731 20 6 0.000485444 -0.001240839 0.000373489 21 6 0.000192315 -0.000471141 0.000192034 22 6 -0.000418249 -0.000157364 -0.000096142 23 6 -0.000066514 0.000216523 -0.000186300 24 6 0.000204675 0.000196210 -0.000101690 25 6 0.000066390 0.000199953 0.000013579 26 6 0.000030783 -0.000043204 -0.000141114 27 6 -0.000053471 0.000088679 0.000210793 28 6 -0.000021058 -0.000083107 0.000010967 29 6 -0.000040568 0.000180479 0.000216060 30 6 -0.000021649 -0.000321788 -0.000164750 31 6 0.000038632 -0.000019580 -0.000153346 32 1 0.000023797 0.000095249 0.000062435 33 1 0.000058864 -0.000016410 -0.000048132 34 1 0.000010190 0.000066337 -0.000055194 35 1 0.000024788 0.000028501 -0.000039785 36 1 0.000016455 0.000066259 -0.000108074 37 1 0.000018558 -0.000014035 -0.000125086 38 1 0.000000103 0.000033220 0.000014625 39 1 0.000013386 0.000026010 -0.000011197 40 1 -0.000010432 -0.000049488 -0.000008690 41 1 0.000011846 0.000016064 -0.000018471 42 1 -0.000153629 0.000187538 -0.000193958 43 1 0.000124148 0.000102848 0.000120835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728748 RMS 0.000388152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001844014 RMS 0.000341988 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-04 DEPred=-1.65D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 5.0454D-01 1.6609D-01 Trust test= 7.33D-01 RLast= 5.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00584 0.01002 0.01066 0.01106 0.01216 Eigenvalues --- 0.01434 0.01585 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01803 0.01805 0.01918 0.01940 Eigenvalues --- 0.02030 0.02115 0.02123 0.02125 0.02173 Eigenvalues --- 0.02178 0.02183 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02280 0.02397 0.02492 Eigenvalues --- 0.02509 0.02526 0.02556 0.02584 0.02655 Eigenvalues --- 0.02752 0.02847 0.04522 0.04579 0.04971 Eigenvalues --- 0.05692 0.09117 0.09220 0.11208 0.12632 Eigenvalues --- 0.14899 0.15723 0.15900 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.17456 0.19779 0.20478 0.21725 Eigenvalues --- 0.22057 0.22422 0.22690 0.22964 0.23303 Eigenvalues --- 0.23512 0.23852 0.23978 0.24285 0.24378 Eigenvalues --- 0.24574 0.24826 0.24942 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.29585 0.30317 0.30425 Eigenvalues --- 0.31205 0.32394 0.33266 0.33963 0.34478 Eigenvalues --- 0.34879 0.34998 0.35226 0.35283 0.35373 Eigenvalues --- 0.35440 0.35457 0.35477 0.35644 0.35789 Eigenvalues --- 0.35892 0.35972 0.35987 0.36471 0.37965 Eigenvalues --- 0.40345 0.42119 0.42727 0.45982 0.46030 Eigenvalues --- 0.47042 0.47479 0.47989 0.48462 0.48787 Eigenvalues --- 0.49837 0.50528 0.51762 0.52410 0.53668 Eigenvalues --- 0.55268 0.55280 0.56715 0.58824 0.59857 Eigenvalues --- 0.61926 0.64814 1.23276 RFO step: Lambda=-1.52235496D-04 EMin= 5.83932698D-03 Quartic linear search produced a step of -0.20913. Iteration 1 RMS(Cart)= 0.03026488 RMS(Int)= 0.00023795 Iteration 2 RMS(Cart)= 0.00049053 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29652 -0.00006 0.00002 -0.00018 -0.00016 3.29635 R2 3.24253 -0.00004 0.00026 -0.00093 -0.00067 3.24186 R3 2.53600 0.00049 -0.00053 0.00239 0.00186 2.53786 R4 2.56038 -0.00024 0.00041 -0.00169 -0.00128 2.55910 R5 1.85434 0.00040 0.00111 -0.00296 -0.00185 1.85248 R6 2.60990 -0.00029 0.00011 -0.00081 -0.00070 2.60920 R7 2.55707 -0.00045 -0.00043 0.00075 0.00032 2.55739 R8 2.49326 -0.00009 -0.00077 0.00238 0.00161 2.49486 R9 2.56226 -0.00078 -0.00010 -0.00082 -0.00093 2.56134 R10 2.49300 0.00029 0.00013 -0.00005 0.00008 2.49308 R11 2.53454 0.00004 0.00059 -0.00186 -0.00127 2.53327 R12 2.74528 0.00090 -0.00013 0.00228 0.00216 2.74743 R13 2.45385 0.00019 -0.00020 0.00086 0.00067 2.45452 R14 2.60337 -0.00036 -0.00043 0.00079 0.00036 2.60373 R15 2.18662 0.00010 -0.00223 0.00725 0.00503 2.19165 R16 2.04201 -0.00011 0.00007 -0.00049 -0.00042 2.04159 R17 2.04061 -0.00000 0.00013 -0.00043 -0.00030 2.04031 R18 2.86468 0.00048 0.00024 0.00047 0.00071 2.86539 R19 2.05154 0.00009 0.00024 -0.00059 -0.00035 2.05119 R20 2.06557 0.00006 0.00038 -0.00107 -0.00070 2.06487 R21 2.94040 -0.00023 -0.00052 0.00206 0.00154 2.94194 R22 2.78172 -0.00019 0.00038 -0.00168 -0.00130 2.78042 R23 2.80590 -0.00019 0.00043 -0.00201 -0.00158 2.80432 R24 2.78777 -0.00087 0.00026 -0.00289 -0.00263 2.78515 R25 2.97594 0.00056 -0.00019 0.00129 0.00109 2.97703 R26 2.53859 0.00001 0.00009 -0.00030 -0.00021 2.53837 R27 2.04363 -0.00007 0.00008 -0.00042 -0.00034 2.04329 R28 2.74505 -0.00027 0.00027 -0.00131 -0.00104 2.74401 R29 2.53508 0.00073 -0.00041 0.00243 0.00202 2.53710 R30 2.05617 -0.00001 0.00014 -0.00047 -0.00034 2.05584 R31 2.50671 0.00089 -0.00046 0.00267 0.00221 2.50892 R32 2.79141 -0.00010 0.00004 -0.00037 -0.00032 2.79109 R33 2.05000 0.00002 0.00024 -0.00073 -0.00049 2.04951 R34 2.57930 0.00014 0.00006 -0.00001 0.00005 2.57936 R35 2.04001 -0.00005 0.00017 -0.00068 -0.00050 2.03951 R36 2.78622 0.00008 -0.00005 0.00034 0.00029 2.78651 R37 2.64365 0.00003 -0.00017 0.00061 0.00043 2.64408 R38 2.64276 -0.00018 -0.00021 0.00036 0.00015 2.64291 R39 2.61384 0.00019 0.00017 -0.00025 -0.00008 2.61376 R40 2.04838 -0.00003 0.00029 -0.00100 -0.00071 2.04767 R41 2.64214 -0.00008 -0.00014 0.00031 0.00017 2.64230 R42 2.04818 -0.00003 0.00019 -0.00066 -0.00048 2.04771 R43 2.64023 -0.00002 -0.00006 0.00017 0.00011 2.64034 R44 2.71044 -0.00006 0.00008 -0.00036 -0.00028 2.71016 R45 2.61553 0.00022 0.00019 -0.00025 -0.00007 2.61547 R46 2.04847 -0.00005 0.00017 -0.00066 -0.00049 2.04798 R47 2.04576 0.00003 0.00018 -0.00053 -0.00034 2.04541 A1 1.55318 -0.00030 -0.00065 0.00116 0.00051 1.55369 A2 1.87119 0.00022 0.00017 0.00054 0.00071 1.87190 A3 1.79895 -0.00102 -0.00086 -0.00060 -0.00146 1.79749 A4 1.79645 -0.00030 -0.00068 0.00108 0.00040 1.79685 A5 1.90626 -0.00024 -0.00032 0.00013 -0.00019 1.90607 A6 2.09216 0.00134 0.00006 0.00411 0.00417 2.09632 A7 2.28463 -0.00110 0.00026 -0.00425 -0.00399 2.28064 A8 1.95611 -0.00015 0.00003 -0.00060 -0.00057 1.95554 A9 1.99717 0.00080 0.00112 -0.00083 0.00029 1.99746 A10 2.15926 -0.00042 -0.00075 0.00094 0.00018 2.15945 A11 2.12675 -0.00038 -0.00036 -0.00011 -0.00047 2.12628 A12 1.92591 0.00076 0.00073 0.00022 0.00095 1.92686 A13 2.21214 -0.00044 -0.00072 0.00077 0.00004 2.21219 A14 2.14510 -0.00032 -0.00002 -0.00094 -0.00097 2.14413 A15 1.93060 0.00184 0.00109 0.00342 0.00450 1.93511 A16 1.89027 -0.00106 -0.00090 -0.00534 -0.00624 1.88403 A17 1.89901 -0.00008 -0.00009 0.00536 0.00525 1.90425 A18 1.96075 -0.00067 -0.00058 -0.00381 -0.00439 1.95637 A19 1.87437 -0.00028 0.00033 0.00181 0.00211 1.87648 A20 1.90800 0.00026 0.00017 -0.00107 -0.00090 1.90710 A21 1.96735 0.00101 -0.00007 0.00525 0.00519 1.97254 A22 2.00958 0.00022 0.00132 -0.00074 0.00059 2.01017 A23 2.00330 -0.00045 -0.00075 -0.00097 -0.00172 2.00158 A24 2.13320 -0.00108 -0.00049 -0.00350 -0.00400 2.12920 A25 2.10697 -0.00051 0.00001 -0.00343 -0.00343 2.10354 A26 2.03905 0.00029 0.00028 0.00114 0.00141 2.04046 A27 2.15156 -0.00048 -0.00088 -0.00246 -0.00333 2.14824 A28 1.93815 0.00018 0.00015 0.00043 0.00057 1.93873 A29 2.08368 -0.00003 0.00037 -0.00113 -0.00076 2.08293 A30 2.10154 -0.00000 -0.00018 0.00241 0.00223 2.10377 A31 2.10444 -0.00019 -0.00008 -0.00086 -0.00094 2.10350 A32 2.07938 0.00011 0.00021 -0.00003 0.00018 2.07957 A33 2.09929 0.00008 -0.00013 0.00089 0.00076 2.10005 A34 2.11199 -0.00024 0.00009 -0.00102 -0.00094 2.11105 A35 2.07402 -0.00000 0.00002 -0.00005 -0.00003 2.07399 A36 2.08117 0.00026 -0.00018 0.00140 0.00122 2.08239 A37 2.01191 0.00028 -0.00010 0.00175 0.00165 2.01355 A38 2.07010 -0.00010 -0.00014 -0.00009 -0.00022 2.06988 A39 2.18130 -0.00018 -0.00014 -0.00042 -0.00057 2.18073 A40 2.16376 -0.00104 0.00070 -0.00512 -0.00442 2.15934 A41 2.06197 -0.00090 -0.00043 -0.00175 -0.00218 2.05979 A42 2.12694 0.00029 0.00065 -0.00149 -0.00084 2.12610 A43 2.08278 0.00060 -0.00049 0.00327 0.00277 2.08555 A44 2.18748 0.00032 0.00005 -0.00058 -0.00053 2.18695 A45 2.03011 -0.00037 0.00043 -0.00117 -0.00073 2.02937 A46 2.15585 0.00052 0.00076 -0.00191 -0.00115 2.15470 A47 1.93612 -0.00053 -0.00038 -0.00029 -0.00067 1.93545 A48 1.93463 0.00009 -0.00045 0.00205 0.00160 1.93623 A49 1.98850 0.00028 0.00047 -0.00064 -0.00016 1.98833 A50 2.19658 -0.00020 0.00004 -0.00079 -0.00075 2.19582 A51 2.09793 -0.00008 -0.00052 0.00138 0.00086 2.09879 A52 1.93403 0.00024 0.00052 -0.00092 -0.00040 1.93364 A53 2.10273 -0.00023 -0.00001 -0.00094 -0.00094 2.10179 A54 2.24642 -0.00001 -0.00052 0.00184 0.00132 2.24774 A55 1.99292 -0.00007 -0.00039 0.00094 0.00055 1.99347 A56 2.07679 -0.00004 -0.00019 0.00054 0.00035 2.07714 A57 2.21348 0.00012 0.00059 -0.00149 -0.00090 2.21258 A58 2.12155 0.00007 0.00046 -0.00127 -0.00081 2.12074 A59 2.08795 -0.00002 -0.00018 0.00050 0.00033 2.08828 A60 2.07369 -0.00004 -0.00029 0.00077 0.00048 2.07417 A61 2.10915 0.00003 0.00019 -0.00050 -0.00031 2.10883 A62 2.10024 -0.00000 -0.00032 0.00104 0.00071 2.10095 A63 2.07380 -0.00002 0.00013 -0.00053 -0.00040 2.07340 A64 2.09142 -0.00002 0.00029 -0.00100 -0.00071 2.09071 A65 2.10010 0.00002 0.00026 -0.00075 -0.00049 2.09961 A66 2.09166 -0.00000 -0.00055 0.00175 0.00120 2.09286 A67 2.09169 0.00000 -0.00066 0.00214 0.00149 2.09318 A68 2.09456 0.00001 0.00027 -0.00085 -0.00057 2.09398 A69 2.09694 -0.00002 0.00038 -0.00130 -0.00091 2.09603 A70 2.09223 -0.00002 0.00049 -0.00168 -0.00118 2.09104 A71 2.09107 0.00001 -0.00060 0.00198 0.00138 2.09245 A72 2.09989 0.00001 0.00011 -0.00031 -0.00020 2.09970 A73 2.10821 0.00006 -0.00003 0.00026 0.00024 2.10844 A74 2.07419 -0.00003 -0.00042 0.00128 0.00086 2.07505 A75 2.10079 -0.00003 0.00045 -0.00155 -0.00110 2.09969 A76 3.14137 -0.00003 -0.00014 -0.00118 -0.00132 3.14005 A77 3.14178 0.00001 0.00006 0.00046 0.00052 3.14230 D1 0.00857 0.00015 0.00096 0.00364 0.00460 0.01318 D2 3.12963 0.00008 0.00056 0.00099 0.00156 3.13119 D3 -0.00825 -0.00014 -0.00082 -0.00353 -0.00436 -0.01261 D4 3.13652 -0.00005 -0.00045 -0.00116 -0.00161 3.13491 D5 -0.79671 0.00009 -0.00045 0.00211 0.00166 -0.79505 D6 1.76239 -0.00008 0.00050 0.00239 0.00289 1.76528 D7 2.98284 0.00021 0.00063 0.00228 0.00291 2.98575 D8 -0.00909 0.00002 0.00005 0.00060 0.00065 -0.00844 D9 3.13434 -0.00004 -0.00022 -0.00072 -0.00095 3.13339 D10 0.00807 0.00005 0.00040 0.00044 0.00084 0.00891 D11 -3.12458 -0.00007 0.00100 -0.00522 -0.00422 -3.12880 D12 -0.00081 0.00011 0.00069 0.00154 0.00222 0.00142 D13 3.12461 0.00008 0.00072 0.00071 0.00143 3.12604 D14 0.00624 -0.00008 -0.00046 -0.00133 -0.00179 0.00446 D15 -3.13715 -0.00002 -0.00019 -0.00003 -0.00022 -3.13737 D16 -0.00484 -0.00010 -0.00072 -0.00129 -0.00201 -0.00685 D17 3.12821 0.00001 -0.00130 0.00413 0.00283 3.13104 D18 -3.12788 -0.00010 -0.00075 -0.00046 -0.00121 -3.12909 D19 0.00517 0.00001 -0.00133 0.00497 0.00363 0.00880 D20 -0.88968 -0.00037 -0.00277 0.00019 -0.00259 -0.89226 D21 -3.04553 -0.00002 -0.00214 0.00631 0.00417 -3.04136 D22 1.16531 0.00031 -0.00177 0.00762 0.00586 1.17117 D23 2.23171 -0.00039 -0.00273 -0.00077 -0.00351 2.22821 D24 0.07586 -0.00004 -0.00210 0.00535 0.00325 0.07911 D25 -1.99648 0.00029 -0.00174 0.00666 0.00494 -1.99155 D26 -0.00638 -0.00012 -0.00082 -0.00267 -0.00349 -0.00987 D27 -3.12871 -0.00005 -0.00045 -0.00016 -0.00061 -3.12933 D28 -0.00022 0.00001 0.00016 -0.00015 0.00001 -0.00021 D29 -3.14053 0.00004 0.00028 0.00096 0.00124 -3.13929 D30 1.12844 0.00081 0.00316 0.03393 0.03710 1.16554 D31 -1.38374 0.00042 0.00145 0.03227 0.03372 -1.35002 D32 -2.69339 0.00076 0.00170 0.03504 0.03674 -2.65666 D33 -3.04013 0.00030 0.00238 0.02689 0.02927 -3.01086 D34 0.73087 -0.00009 0.00066 0.02523 0.02590 0.75676 D35 -0.57878 0.00025 0.00092 0.02800 0.02891 -0.54987 D36 -0.94158 0.00004 0.00245 0.02446 0.02691 -0.91467 D37 2.82942 -0.00035 0.00074 0.02280 0.02353 2.85295 D38 1.51976 -0.00002 0.00099 0.02557 0.02655 1.54631 D39 -0.04646 -0.00028 -0.00183 0.00168 -0.00015 -0.04661 D40 -2.56710 -0.00034 -0.00109 0.00305 0.00196 -2.56514 D41 2.45187 0.00036 -0.00055 0.00531 0.00475 2.45663 D42 -0.06877 0.00030 0.00019 0.00668 0.00686 -0.06190 D43 0.10192 -0.00008 -0.00103 -0.00142 -0.00246 0.09947 D44 2.66497 -0.00000 -0.00108 -0.00019 -0.00127 2.66370 D45 -2.34645 -0.00055 0.00020 -0.00476 -0.00456 -2.35101 D46 0.21660 -0.00047 0.00015 -0.00352 -0.00337 0.21322 D47 -2.88632 0.00012 0.00066 0.00230 0.00296 -2.88337 D48 0.26791 0.00009 0.00081 0.00168 0.00249 0.27040 D49 -0.29298 -0.00006 -0.00036 0.00004 -0.00032 -0.29330 D50 2.86126 -0.00009 -0.00021 -0.00058 -0.00078 2.86048 D51 2.27358 0.00018 0.00012 0.00366 0.00378 2.27736 D52 -0.85537 0.00015 0.00027 0.00304 0.00332 -0.85205 D53 0.09309 0.00023 0.00102 -0.00059 0.00043 0.09352 D54 3.07538 0.00016 -0.00075 -0.00059 -0.00133 3.07405 D55 -2.45858 0.00012 0.00166 0.00042 0.00208 -2.45651 D56 0.52372 0.00006 -0.00012 0.00042 0.00031 0.52403 D57 1.26475 -0.00011 0.00096 -0.00191 -0.00095 1.26380 D58 -2.03613 -0.00018 -0.00081 -0.00190 -0.00272 -2.03886 D59 -0.19451 0.00016 0.00053 0.00131 0.00184 -0.19266 D60 -2.55534 0.00009 0.00088 0.00052 0.00140 -2.55394 D61 2.31783 0.00049 0.00119 0.00447 0.00566 2.32349 D62 -0.04301 0.00041 0.00154 0.00368 0.00522 -0.03779 D63 3.13541 0.00005 0.00082 -0.00080 0.00002 3.13543 D64 -0.19966 0.00012 0.00040 0.00113 0.00154 -0.19813 D65 -0.01897 0.00008 0.00067 -0.00018 0.00049 -0.01848 D66 2.92914 0.00015 0.00025 0.00175 0.00200 2.93114 D67 -2.82483 -0.00003 -0.00050 0.00016 -0.00034 -2.82516 D68 0.51896 -0.00002 0.00136 -0.00599 -0.00463 0.51433 D69 0.50601 -0.00007 -0.00010 -0.00162 -0.00171 0.50430 D70 -2.43339 -0.00006 0.00176 -0.00777 -0.00600 -2.43939 D71 -0.27900 0.00002 -0.00038 0.00182 0.00144 -0.27755 D72 2.64573 0.00002 -0.00237 0.00849 0.00612 2.65185 D73 2.72890 -0.00014 -0.00150 -0.00097 -0.00246 2.72644 D74 -0.24725 0.00004 0.00046 -0.00097 -0.00052 -0.24776 D75 -0.13704 -0.00002 -0.00004 0.00525 0.00521 -0.13183 D76 2.98284 -0.00009 -0.00045 0.00242 0.00197 2.98482 D77 1.19524 0.00020 0.00010 0.00500 0.00510 1.20034 D78 -1.96806 0.00012 -0.00031 0.00218 0.00187 -1.96619 D79 -2.72654 0.00004 -0.00023 0.00492 0.00469 -2.72186 D80 0.39333 -0.00003 -0.00064 0.00210 0.00145 0.39479 D81 0.00668 0.00010 0.00057 0.00289 0.00346 0.01014 D82 -3.13631 0.00008 0.00044 0.00167 0.00211 -3.13420 D83 -3.13843 0.00001 0.00016 0.00026 0.00041 -3.13802 D84 0.00176 -0.00002 0.00003 -0.00096 -0.00093 0.00083 D85 -3.09664 -0.00002 0.00012 -0.00185 -0.00173 -3.09837 D86 0.04505 -0.00002 0.00013 -0.00190 -0.00176 0.04329 D87 0.04642 0.00000 0.00025 -0.00058 -0.00033 0.04609 D88 -3.09508 0.00000 0.00027 -0.00063 -0.00036 -3.09544 D89 -3.13942 -0.00000 -0.00005 0.00008 0.00004 -3.13938 D90 0.00515 -0.00000 0.00004 -0.00016 -0.00012 0.00502 D91 0.00208 -0.00000 -0.00006 0.00013 0.00007 0.00215 D92 -3.13654 -0.00000 0.00002 -0.00011 -0.00009 -3.13663 D93 3.14012 -0.00000 -0.00001 -0.00002 -0.00003 3.14009 D94 -0.00118 0.00000 0.00008 -0.00021 -0.00013 -0.00132 D95 -0.00138 -0.00000 0.00000 -0.00007 -0.00006 -0.00144 D96 3.14050 0.00000 0.00009 -0.00026 -0.00017 3.14033 D97 -0.00135 0.00000 0.00006 -0.00007 -0.00002 -0.00137 D98 -3.14135 0.00000 0.00006 -0.00014 -0.00008 -3.14143 D99 3.13731 0.00000 -0.00003 0.00017 0.00014 3.13745 D100 -0.00268 0.00000 -0.00003 0.00010 0.00008 -0.00261 D101 -0.00009 -0.00000 0.00001 -0.00005 -0.00005 -0.00014 D102 -3.14066 -0.00000 0.00001 -0.00012 -0.00011 -3.14077 D103 3.13991 0.00000 0.00001 0.00001 0.00001 3.13993 D104 -0.00065 -0.00000 0.00001 -0.00006 -0.00005 -0.00071 D105 0.00077 -0.00000 -0.00006 0.00012 0.00006 0.00083 D106 -3.14148 0.00000 -0.00005 0.00019 0.00013 -3.14134 D107 3.14134 -0.00000 -0.00006 0.00019 0.00012 3.14146 D108 -0.00091 0.00000 -0.00006 0.00025 0.00020 -0.00071 D109 -0.00002 0.00000 0.00006 -0.00006 -0.00000 -0.00003 D110 3.14127 0.00000 -0.00003 0.00014 0.00011 3.14138 D111 -3.14096 0.00000 0.00005 -0.00013 -0.00008 -3.14104 D112 0.00034 -0.00000 -0.00004 0.00007 0.00003 0.00037 Item Value Threshold Converged? Maximum Force 0.001844 0.000002 NO RMS Force 0.000342 0.000001 NO Maximum Displacement 0.192370 0.000006 NO RMS Displacement 0.030280 0.000004 NO Predicted change in Energy=-8.579420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.656201 5.301814 7.289477 2 9 0 -1.141344 7.895360 3.748318 3 9 0 3.816163 9.682916 3.856839 4 8 0 3.126660 5.672974 4.886855 5 1 0 3.395732 5.403904 3.983432 6 7 0 5.367887 7.408889 0.992962 7 7 0 4.547463 5.988792 2.529159 8 7 0 5.015182 7.110879 3.128551 9 7 0 2.001156 7.551184 8.467915 10 7 0 -0.382121 9.356797 15.470355 11 6 0 4.778812 6.218089 1.250720 12 6 0 5.494023 7.943578 2.193459 13 6 0 4.923148 7.259257 4.571906 14 6 0 3.511227 6.988499 5.053912 15 6 0 2.370929 8.036763 4.897350 16 6 0 1.029185 7.519862 4.530285 17 6 0 0.073627 8.354712 4.089546 18 6 0 0.272680 9.788278 4.206868 19 6 0 1.551291 10.196239 4.171784 20 6 0 2.588535 9.385867 4.345300 21 6 0 3.004956 7.625689 6.279679 22 6 0 2.251598 6.940317 7.349346 23 6 0 1.025137 5.504563 8.871771 24 6 0 1.304424 6.752682 9.348477 25 6 0 0.936031 7.296153 10.668799 26 6 0 0.273814 6.515042 11.622248 27 6 0 -0.067404 7.040070 12.855535 28 6 0 0.252859 8.367045 13.158295 29 6 0 0.915644 9.156799 12.215324 30 6 0 1.251709 8.621678 10.983947 31 6 0 -0.098137 8.915240 14.436214 32 1 0 4.513181 5.502312 0.486334 33 1 0 5.913141 8.910246 2.429291 34 1 0 0.825834 6.462850 4.632780 35 1 0 -0.571723 10.409058 4.498666 36 1 0 3.605934 8.432526 6.684764 37 1 0 0.495177 4.698783 9.356198 38 1 0 0.021336 5.483700 11.406061 39 1 0 -0.580049 6.427377 13.587650 40 1 0 1.163751 10.185148 12.450784 41 1 0 1.765035 9.226314 10.247422 42 1 0 5.256770 8.260113 4.827197 43 1 0 5.579543 6.527642 5.049227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205051 0.000000 3 F 5.970134 5.271055 0.000000 4 O 2.841233 4.944809 4.197140 0.000000 5 H 3.737155 5.181476 4.301480 0.980291 0.000000 6 N 7.606739 7.085107 3.972511 4.816524 4.105152 7 N 5.611770 6.122408 3.993005 2.770767 1.945119 8 N 5.645244 6.237174 2.929748 2.953933 2.503439 9 N 2.562690 5.680524 5.394492 4.197431 5.163937 10 N 9.355448 11.837160 12.353368 11.742767 12.721908 11 C 6.859800 6.640745 4.441123 4.030910 3.169152 12 C 6.904868 6.815278 2.933828 4.244341 3.749236 13 C 4.678645 6.153129 2.758778 2.417200 2.474194 14 C 3.359134 4.916644 2.964094 1.380727 1.915779 15 C 3.703115 3.698153 2.425115 2.481681 2.969413 16 C 3.595279 2.337450 3.591598 2.817364 3.221316 17 C 4.697264 1.342980 3.978047 4.141067 4.444650 18 C 5.616492 2.406839 3.562288 5.054040 5.387590 19 C 5.804001 3.567023 2.343574 4.842835 5.138474 20 C 5.120246 4.060788 1.354217 3.790572 4.079037 21 C 2.870406 4.865421 3.280303 2.401638 3.218972 22 C 1.744355 5.039005 4.708218 2.904437 3.872853 23 C 1.715518 6.054694 7.099155 4.508250 5.433757 24 C 2.543274 6.216854 6.712167 4.938865 5.914092 25 C 3.989467 7.250351 7.771396 6.392531 7.370541 26 C 4.706997 8.118296 9.104133 7.362970 8.326615 27 C 6.080572 9.210118 10.151023 8.693151 9.663569 28 C 6.768163 9.524387 10.047176 9.161522 10.140807 29 C 6.298675 8.804125 8.863074 8.410238 9.380784 30 C 4.983395 7.655623 7.648420 7.027435 7.997382 31 C 8.198195 10.787009 11.306381 10.587818 11.567077 32 H 7.381415 6.952760 5.415126 4.616941 3.672610 33 H 7.400251 7.248144 2.651835 4.927882 4.587715 34 H 3.015884 2.589237 4.462396 2.445866 2.854364 35 H 6.231871 2.684431 4.493636 6.021563 6.407631 36 H 3.737445 5.607844 3.099166 3.328259 4.063734 37 H 2.446009 6.659176 8.131019 5.277194 6.146302 38 H 4.433072 8.112271 9.435299 7.223497 8.154038 39 H 6.777514 9.964059 11.163060 9.487500 10.444872 40 H 7.122398 9.289215 9.007965 9.023623 9.976878 41 H 4.915586 7.242709 6.727195 6.573883 7.517151 42 H 5.270527 6.498684 2.245286 3.351749 3.511885 43 H 4.681238 6.980927 3.806186 2.602587 2.677263 6 7 8 9 10 6 N 0.000000 7 N 2.247148 0.000000 8 N 2.184937 1.355401 0.000000 9 N 8.199393 6.647825 6.147116 0.000000 10 N 15.698785 14.251976 13.656323 7.614093 0.000000 11 C 1.353311 1.319282 2.092652 7.847320 15.449426 12 C 1.320226 2.197694 1.340549 7.191863 14.587743 13 C 3.609574 2.434756 1.453878 4.878744 12.301291 14 C 4.485001 2.906472 2.446196 3.775228 11.369665 15 C 4.961878 3.813111 3.313304 3.622355 11.005009 16 C 5.599045 4.327466 4.245033 4.055938 11.182631 17 C 6.205852 5.295998 5.185519 4.850891 11.433928 18 C 6.477023 5.960250 5.551808 5.113584 11.290753 19 C 5.695668 5.420136 4.754611 5.065120 11.493497 20 C 4.782406 4.321560 3.541845 4.550498 11.514882 21 C 5.794810 4.373232 3.773015 2.408639 9.946737 22 C 7.094677 5.423154 5.047931 1.298875 8.872803 23 C 9.195737 7.271175 7.175325 2.303122 7.769260 24 C 9.314342 7.589725 7.251587 1.377836 6.863181 25 C 10.643115 9.000299 8.574914 2.458338 5.388759 26 C 11.820756 10.061078 9.745691 3.742609 4.828432 27 C 13.053699 11.359412 10.975059 4.877642 3.507642 28 C 13.231663 11.708042 11.173784 5.071670 2.593922 29 C 12.199143 10.818881 10.176515 4.218935 3.509903 30 C 10.873526 9.448679 8.840447 2.835145 4.830906 31 C 14.589981 13.111967 12.540535 6.472116 1.159770 32 H 2.149938 2.100231 3.133816 8.614742 16.227813 33 H 2.148119 3.226444 2.129087 7.322271 14.487894 34 H 5.896907 4.301218 4.498143 4.156213 11.282159 35 H 7.521299 7.044414 6.630891 5.526489 11.023664 36 H 6.045571 4.911962 4.047145 2.555720 9.692547 37 H 10.051453 8.043234 8.064257 3.345626 7.736257 38 H 11.862740 9.976990 9.803233 4.102058 5.628690 39 H 13.963076 12.197294 11.881353 5.842709 3.487873 40 H 12.516552 11.291482 10.544605 4.847913 3.491947 41 H 10.095970 8.820150 8.106593 2.455292 5.648570 42 H 3.929159 3.308021 2.065068 4.935224 12.094487 43 H 4.156282 2.776021 2.085106 5.053704 12.334726 11 12 13 14 15 11 C 0.000000 12 C 2.092270 0.000000 13 C 3.483553 2.539922 0.000000 14 C 4.082227 3.609134 1.516299 0.000000 15 C 4.733222 4.132000 2.687797 1.556807 0.000000 16 C 5.148773 5.057180 3.902896 2.591730 1.483981 17 C 5.896004 5.757159 4.995052 3.822778 2.455858 18 C 6.464541 5.892297 5.306228 4.363993 2.819082 19 C 5.897049 4.953119 4.489474 3.861230 2.421072 20 C 4.940501 3.892618 3.166107 2.664744 1.473836 21 C 5.515281 4.795175 2.594267 1.471334 1.575375 22 C 6.640909 6.172765 3.866921 2.618779 2.688628 23 C 8.525234 8.397594 6.063191 4.791530 4.900941 24 C 8.827844 8.376471 6.013935 4.834137 4.753823 25 C 10.228852 9.644991 7.284955 6.184921 5.993085 26 C 11.311578 10.871677 8.478059 7.338123 7.206787 27 C 12.602905 12.059257 9.673271 8.583390 8.382815 28 C 12.918693 12.160459 9.836914 8.842985 8.534549 29 C 11.990940 11.084731 8.836436 7.919874 7.544872 30 C 10.627955 9.784158 7.513317 6.552711 6.216225 31 C 14.314906 13.494497 11.191969 10.235597 9.892318 32 H 1.080363 3.136257 4.466187 4.906672 5.519941 33 H 3.150149 1.079686 2.880390 4.043629 4.404719 34 H 5.208097 5.471274 4.174440 2.768572 2.221378 35 H 7.532702 6.941603 6.334052 5.355278 3.800780 36 H 5.983996 4.896506 2.752414 2.180335 2.208329 37 H 9.292825 9.317832 7.003743 5.731407 5.877234 38 H 11.238499 10.994241 8.595699 7.402267 7.375774 39 H 13.452177 13.000801 10.595322 9.480406 9.317710 40 H 12.419649 11.357316 9.207097 8.393029 7.945264 41 H 9.953538 8.967557 6.786345 5.918577 5.514110 42 H 4.146022 2.663280 1.085445 2.171480 2.895322 43 H 3.894310 3.188667 1.092681 2.119043 3.549045 16 17 18 19 20 16 C 0.000000 17 C 1.343249 0.000000 18 C 2.413009 1.452067 0.000000 19 C 2.750293 2.362515 1.342576 0.000000 20 C 2.438804 2.730101 2.354631 1.327662 0.000000 21 C 2.641069 3.731065 4.054464 3.628236 2.648293 22 C 3.126863 4.167778 4.679976 4.603082 3.888256 23 C 4.786433 5.647867 6.377910 6.661722 6.164225 24 C 4.886644 5.633624 6.059331 6.222314 5.797792 25 C 6.143295 6.719439 6.957534 7.141446 6.861801 26 C 7.202512 7.756679 8.105674 8.407888 8.158036 27 C 8.410856 8.865142 9.081176 9.380252 9.218508 28 C 8.704192 9.070529 9.063573 9.262250 9.174000 29 C 7.858262 8.208570 8.059004 8.135296 8.049120 30 C 6.550822 6.999423 6.946097 6.998183 6.814890 31 C 10.067043 10.363264 10.273229 10.474737 10.453050 32 H 5.706337 6.389754 7.084753 6.662453 5.803264 33 H 5.495486 6.096309 5.978756 4.869886 3.866563 34 H 1.081264 2.107145 3.397920 3.831058 3.425462 35 H 3.303234 2.191847 1.087901 2.158548 3.325308 36 H 3.480570 4.383881 4.369053 3.694228 2.723427 37 H 5.615433 6.425041 7.243485 7.629912 7.173563 38 H 7.241409 7.859824 8.391719 8.768327 8.465918 39 H 9.263855 9.713697 10.001094 10.363662 10.208508 40 H 8.358000 8.628394 8.301426 8.288074 8.268479 41 H 6.011581 6.445153 6.247497 6.156283 5.961430 42 H 4.302163 5.236225 5.249882 4.231870 2.935818 43 H 4.686103 5.879990 6.285230 5.518635 4.196557 21 22 23 24 25 21 C 0.000000 22 C 1.476981 0.000000 23 C 3.890733 2.425567 0.000000 24 C 3.615449 2.220106 1.364936 0.000000 25 C 4.863479 3.588329 2.539103 1.474559 0.000000 26 C 6.102108 4.727598 3.025009 2.507721 1.399189 27 C 7.281774 5.975436 4.407018 3.776766 2.419561 28 C 7.445738 6.306695 5.211958 4.269271 2.794839 29 C 6.476219 5.511380 4.952794 3.761615 2.419537 30 C 5.118204 4.127600 3.772139 2.484087 1.398566 31 C 8.821633 7.723036 6.622499 5.703412 4.228991 32 H 6.351875 7.367737 9.081960 9.507740 10.940588 33 H 4.993306 6.441619 8.774782 8.588974 9.760451 34 H 2.968677 3.104917 4.350526 4.748773 6.094264 35 H 4.869474 5.303742 6.762254 6.356861 7.073474 36 H 1.084553 2.121929 4.473978 3.900537 4.928718 37 H 4.932620 3.483812 1.079263 2.207587 2.943400 38 H 6.306338 4.853116 2.725927 2.736838 2.159909 39 H 8.227677 6.870063 5.066333 4.650554 3.401906 40 H 6.929893 6.143046 5.893762 4.628815 3.402002 41 H 4.454480 3.723086 4.036248 2.671914 2.142506 42 H 2.753700 4.139343 6.469803 6.191556 7.329551 43 H 3.057485 4.066456 6.033337 6.067193 7.330239 26 27 28 29 30 26 C 0.000000 27 C 1.383142 0.000000 28 C 2.406199 1.398247 0.000000 29 C 2.782547 2.420082 1.397208 0.000000 30 C 2.408656 2.782874 2.406310 1.384046 0.000000 31 C 3.717218 2.452704 1.434153 2.453254 3.718388 32 H 11.958529 13.279442 13.672441 12.801045 11.426615 33 H 11.047600 12.164335 12.142709 10.991006 9.746505 34 H 7.011427 8.291246 8.754351 8.047385 6.721550 35 H 8.162335 9.024504 8.935263 7.957840 6.969828 36 H 6.257676 7.315105 7.290679 6.192684 4.905215 37 H 2.912521 4.247762 5.288743 5.312749 4.314048 38 H 1.083581 2.128647 3.381953 3.866051 3.396896 39 H 2.144662 1.083600 2.154157 3.401488 3.866467 40 H 3.866282 3.401629 2.153089 1.083743 2.145643 41 H 3.385984 3.865198 3.390900 2.144514 1.082386 42 H 8.605106 9.710281 9.718938 8.615907 7.353694 43 H 8.447220 9.648266 9.874916 8.945243 7.637804 31 32 33 34 35 31 C 0.000000 32 H 15.083484 0.000000 33 H 13.427647 4.165211 0.000000 34 H 10.147673 5.631356 6.060181 0.000000 35 H 10.060350 8.125959 6.970094 4.188521 0.000000 36 H 8.604542 6.915908 4.864203 3.977338 5.112585 37 H 6.628507 9.770593 9.750527 5.052914 7.572392 38 H 4.579473 11.807516 11.271068 6.890811 8.504291 39 H 2.672408 14.086917 13.146677 9.064627 9.922877 40 H 2.673379 13.277639 11.162993 8.665500 8.142370 41 H 4.595015 10.802747 8.856063 6.327957 6.317239 42 H 11.019866 5.196296 2.569717 4.785515 6.220709 43 H 11.227298 4.796709 3.556986 4.772355 7.294284 36 37 38 39 40 36 H 0.000000 37 H 5.545647 0.000000 38 H 6.620843 2.245564 0.000000 39 H 8.318228 4.695672 2.451841 0.000000 40 H 6.502533 6.334324 4.949765 4.295829 0.000000 41 H 4.087975 4.785954 4.288368 4.948798 2.477037 42 H 2.491092 7.474470 8.854360 10.685173 8.864404 43 H 3.193540 6.909812 8.508397 10.528784 9.362672 41 42 43 41 H 0.000000 42 H 6.519555 0.000000 43 H 6.989602 1.776214 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3192717 0.0635791 0.0615131 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8400600777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.025247 -0.023314 0.015470 Rot= 0.999999 0.000519 -0.000137 -0.000989 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2623 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2144 1808. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11049004 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000094312 -0.000259003 -0.000338882 2 9 0.000213040 0.000096310 0.000184830 3 9 -0.000061537 0.000418374 0.000350356 4 8 0.001034984 -0.000441415 -0.000743861 5 1 -0.000473285 0.000396848 -0.000436323 6 7 0.000247585 0.000592614 0.000148934 7 7 -0.000685003 -0.000886908 0.001757531 8 7 -0.000020576 -0.001143772 -0.000144533 9 7 -0.000223781 -0.000228799 0.000113958 10 7 0.001573181 -0.002399116 -0.005723487 11 6 0.000287692 0.001011150 0.001105605 12 6 0.000361339 -0.000615082 -0.001156560 13 6 -0.000736256 0.000468938 -0.001062328 14 6 0.000186018 -0.000121668 -0.000009844 15 6 0.000147201 0.000519388 -0.000271941 16 6 0.000013595 -0.000357048 0.000002921 17 6 -0.000194492 0.000243224 -0.000086536 18 6 0.000157165 -0.000607111 -0.000277875 19 6 0.000151232 0.000544985 0.000107308 20 6 -0.000486696 -0.000153356 0.000171087 21 6 -0.000090787 -0.000184832 0.000379734 22 6 -0.000233997 -0.000201597 0.000479631 23 6 0.000431406 0.000296738 -0.000247147 24 6 0.000032779 0.000440447 -0.000004028 25 6 0.000052222 0.000097066 -0.000048679 26 6 0.000163083 0.000385154 -0.000122419 27 6 0.000149725 0.000269209 -0.000144388 28 6 -0.000110203 0.000170090 0.000369101 29 6 -0.000143544 -0.000382931 0.000030004 30 6 -0.000036099 -0.000376097 -0.000141694 31 6 -0.001597665 0.002353965 0.005782370 32 1 0.000013978 -0.000009923 -0.000074409 33 1 -0.000047323 0.000085669 -0.000252769 34 1 -0.000107962 -0.000049783 0.000011313 35 1 -0.000061622 0.000079237 0.000031008 36 1 0.000051709 0.000125555 0.000103019 37 1 -0.000054060 -0.000092714 0.000061644 38 1 -0.000019497 -0.000195254 -0.000107656 39 1 -0.000060841 0.000042016 0.000176835 40 1 -0.000029479 0.000079286 0.000125984 41 1 0.000067272 -0.000011171 -0.000203500 42 1 0.000062772 0.000256141 0.000200254 43 1 0.000171043 -0.000254825 -0.000094568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782370 RMS 0.000888806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006402074 RMS 0.000601697 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal 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= 7.35D-05 DEPred=-8.58D-05 R=-8.57D-01 Trust test=-8.57D-01 RLast= 9.63D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00900 0.00971 0.01062 0.01106 0.01209 Eigenvalues --- 0.01433 0.01590 0.01632 0.01633 0.01641 Eigenvalues --- 0.01713 0.01771 0.01803 0.01899 0.01981 Eigenvalues --- 0.02033 0.02115 0.02122 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02231 Eigenvalues --- 0.02235 0.02240 0.02280 0.02397 0.02475 Eigenvalues --- 0.02510 0.02541 0.02547 0.02578 0.02636 Eigenvalues --- 0.02752 0.02927 0.04559 0.04678 0.05382 Eigenvalues --- 0.06323 0.09164 0.09242 0.11478 0.12782 Eigenvalues --- 0.14585 0.15737 0.15845 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16074 0.17470 0.19502 0.20556 0.20840 Eigenvalues --- 0.22020 0.22487 0.22931 0.23170 0.23222 Eigenvalues --- 0.23511 0.23822 0.24146 0.24253 0.24547 Eigenvalues --- 0.24631 0.24930 0.24990 0.24997 0.25000 Eigenvalues --- 0.25000 0.27074 0.30157 0.30425 0.30616 Eigenvalues --- 0.31909 0.33239 0.33554 0.34330 0.34838 Eigenvalues --- 0.34981 0.35174 0.35271 0.35291 0.35309 Eigenvalues --- 0.35401 0.35455 0.35473 0.35626 0.35791 Eigenvalues --- 0.35875 0.35942 0.35995 0.36269 0.40338 Eigenvalues --- 0.40731 0.42114 0.42728 0.45796 0.46036 Eigenvalues --- 0.46275 0.47053 0.48009 0.48491 0.48665 Eigenvalues --- 0.49381 0.49886 0.51707 0.52434 0.53591 Eigenvalues --- 0.55179 0.55403 0.56623 0.58743 0.59899 Eigenvalues --- 0.62180 0.64785 1.22795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.38017080D-04. DidBck=T Rises=T En-DIIS coefs: 0.42433 0.57567 Iteration 1 RMS(Cart)= 0.02237797 RMS(Int)= 0.00013774 Iteration 2 RMS(Cart)= 0.00028967 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29635 -0.00000 0.00009 -0.00008 0.00001 3.29637 R2 3.24186 0.00014 0.00039 -0.00005 0.00033 3.24219 R3 2.53786 -0.00027 -0.00107 0.00056 -0.00051 2.53735 R4 2.55910 -0.00009 0.00074 -0.00047 0.00027 2.55937 R5 1.85248 0.00016 0.00107 0.00000 0.00107 1.85355 R6 2.60920 0.00003 0.00040 -0.00034 0.00007 2.60926 R7 2.55739 0.00016 -0.00018 -0.00016 -0.00035 2.55704 R8 2.49486 -0.00114 -0.00092 -0.00023 -0.00116 2.49371 R9 2.56134 -0.00084 0.00053 -0.00114 -0.00060 2.56073 R10 2.49308 0.00002 -0.00005 0.00019 0.00015 2.49323 R11 2.53327 0.00055 0.00073 0.00004 0.00077 2.53404 R12 2.74743 -0.00126 -0.00124 0.00038 -0.00086 2.74657 R13 2.45452 -0.00014 -0.00038 0.00018 -0.00021 2.45431 R14 2.60373 -0.00063 -0.00021 -0.00055 -0.00076 2.60297 R15 2.19165 -0.00640 -0.00289 -0.00028 -0.00317 2.18847 R16 2.04159 0.00006 0.00024 -0.00016 0.00008 2.04167 R17 2.04031 0.00000 0.00017 -0.00006 0.00011 2.04042 R18 2.86539 -0.00055 -0.00041 0.00022 -0.00018 2.86520 R19 2.05119 0.00030 0.00020 0.00025 0.00046 2.05165 R20 2.06487 0.00023 0.00040 0.00011 0.00051 2.06538 R21 2.94194 0.00080 -0.00089 0.00114 0.00025 2.94219 R22 2.78042 0.00061 0.00075 -0.00019 0.00055 2.78097 R23 2.80432 0.00013 0.00091 -0.00047 0.00044 2.80476 R24 2.78515 0.00023 0.00151 -0.00128 0.00023 2.78537 R25 2.97703 -0.00028 -0.00063 0.00064 0.00002 2.97704 R26 2.53837 0.00002 0.00012 -0.00003 0.00010 2.53847 R27 2.04329 0.00007 0.00020 -0.00009 0.00011 2.04340 R28 2.74401 -0.00024 0.00060 -0.00059 0.00001 2.74402 R29 2.53710 0.00004 -0.00116 0.00092 -0.00024 2.53686 R30 2.05584 0.00010 0.00019 -0.00000 0.00019 2.05603 R31 2.50892 0.00001 -0.00127 0.00098 -0.00030 2.50862 R32 2.79109 0.00011 0.00019 -0.00008 0.00011 2.79119 R33 2.04951 0.00016 0.00028 0.00004 0.00033 2.04983 R34 2.57936 0.00012 -0.00003 0.00016 0.00013 2.57948 R35 2.03951 0.00012 0.00029 -0.00006 0.00023 2.03974 R36 2.78651 0.00000 -0.00017 0.00014 -0.00003 2.78649 R37 2.64408 -0.00016 -0.00025 0.00001 -0.00024 2.64385 R38 2.64291 -0.00036 -0.00009 -0.00033 -0.00042 2.64249 R39 2.61376 0.00030 0.00004 0.00030 0.00034 2.61410 R40 2.04767 0.00021 0.00041 -0.00001 0.00040 2.04807 R41 2.64230 -0.00019 -0.00010 -0.00014 -0.00024 2.64207 R42 2.04771 0.00012 0.00027 -0.00003 0.00025 2.04795 R43 2.64034 -0.00008 -0.00006 -0.00004 -0.00010 2.64024 R44 2.71016 0.00004 0.00016 -0.00008 0.00008 2.71024 R45 2.61547 0.00035 0.00004 0.00035 0.00039 2.61586 R46 2.04798 0.00010 0.00028 -0.00008 0.00021 2.04818 R47 2.04541 0.00016 0.00020 0.00009 0.00028 2.04570 A1 1.55369 -0.00046 -0.00029 -0.00077 -0.00106 1.55262 A2 1.87190 -0.00047 -0.00041 -0.00016 -0.00057 1.87133 A3 1.79749 -0.00048 0.00084 -0.00243 -0.00159 1.79590 A4 1.79685 -0.00120 -0.00023 -0.00176 -0.00199 1.79486 A5 1.90607 0.00085 0.00011 0.00050 0.00061 1.90668 A6 2.09632 -0.00260 -0.00240 -0.00004 -0.00244 2.09388 A7 2.28064 0.00175 0.00230 -0.00045 0.00185 2.28248 A8 1.95554 0.00008 0.00033 -0.00032 0.00001 1.95554 A9 1.99746 0.00100 -0.00017 0.00253 0.00237 1.99982 A10 2.15945 -0.00055 -0.00011 -0.00134 -0.00144 2.15801 A11 2.12628 -0.00045 0.00027 -0.00120 -0.00092 2.12536 A12 1.92686 -0.00018 -0.00055 0.00115 0.00060 1.92746 A13 2.21219 -0.00017 -0.00003 -0.00104 -0.00106 2.21113 A14 2.14413 0.00034 0.00056 -0.00011 0.00045 2.14458 A15 1.93511 -0.00173 -0.00259 0.00184 -0.00074 1.93436 A16 1.88403 0.00146 0.00359 -0.00039 0.00320 1.88723 A17 1.90425 -0.00048 -0.00302 -0.00058 -0.00359 1.90066 A18 1.95637 0.00058 0.00253 -0.00090 0.00162 1.95799 A19 1.87648 0.00034 -0.00122 0.00011 -0.00110 1.87538 A20 1.90710 -0.00020 0.00052 -0.00010 0.00042 1.90752 A21 1.97254 -0.00143 -0.00299 0.00098 -0.00201 1.97053 A22 2.01017 0.00044 -0.00034 0.00158 0.00124 2.01141 A23 2.00158 0.00068 0.00099 -0.00104 -0.00005 2.00153 A24 2.12920 0.00073 0.00230 -0.00252 -0.00021 2.12899 A25 2.10354 0.00074 0.00197 0.00041 0.00238 2.10592 A26 2.04046 -0.00047 -0.00081 0.00005 -0.00077 2.03970 A27 2.14824 0.00049 0.00192 -0.00071 0.00121 2.14944 A28 1.93873 0.00008 -0.00033 0.00074 0.00041 1.93914 A29 2.08293 -0.00002 0.00044 0.00049 0.00093 2.08386 A30 2.10377 -0.00023 -0.00128 -0.00082 -0.00210 2.10167 A31 2.10350 -0.00017 0.00054 -0.00061 -0.00007 2.10343 A32 2.07957 0.00018 -0.00010 0.00045 0.00034 2.07991 A33 2.10005 -0.00001 -0.00044 0.00017 -0.00027 2.09978 A34 2.11105 -0.00005 0.00054 -0.00074 -0.00020 2.11085 A35 2.07399 -0.00005 0.00002 -0.00022 -0.00020 2.07379 A36 2.08239 0.00009 -0.00070 0.00087 0.00017 2.08256 A37 2.01355 0.00031 -0.00095 0.00148 0.00053 2.01409 A38 2.06988 -0.00015 0.00013 -0.00067 -0.00054 2.06934 A39 2.18073 -0.00019 0.00033 -0.00099 -0.00066 2.18007 A40 2.15934 -0.00029 0.00254 -0.00231 0.00023 2.15956 A41 2.05979 0.00036 0.00125 -0.00136 -0.00010 2.05969 A42 2.12610 -0.00042 0.00048 -0.00019 0.00029 2.12639 A43 2.08555 0.00010 -0.00160 0.00176 0.00016 2.08571 A44 2.18695 -0.00036 0.00030 0.00021 0.00051 2.18746 A45 2.02937 0.00039 0.00042 0.00004 0.00046 2.02984 A46 2.15470 -0.00021 0.00066 -0.00011 0.00056 2.15525 A47 1.93545 0.00012 0.00039 -0.00102 -0.00064 1.93482 A48 1.93623 -0.00006 -0.00092 0.00027 -0.00066 1.93557 A49 1.98833 0.00029 0.00009 0.00069 0.00079 1.98912 A50 2.19582 0.00019 0.00043 -0.00025 0.00018 2.19601 A51 2.09879 -0.00048 -0.00049 -0.00048 -0.00097 2.09782 A52 1.93364 0.00032 0.00023 0.00067 0.00090 1.93454 A53 2.10179 -0.00015 0.00054 -0.00082 -0.00028 2.10151 A54 2.24774 -0.00016 -0.00076 0.00014 -0.00062 2.24712 A55 1.99347 -0.00023 -0.00032 -0.00032 -0.00063 1.99284 A56 2.07714 -0.00013 -0.00020 -0.00009 -0.00029 2.07684 A57 2.21258 0.00035 0.00052 0.00041 0.00093 2.21350 A58 2.12074 0.00027 0.00047 0.00024 0.00071 2.12145 A59 2.08828 -0.00011 -0.00019 -0.00008 -0.00027 2.08801 A60 2.07417 -0.00015 -0.00028 -0.00016 -0.00044 2.07373 A61 2.10883 0.00011 0.00018 0.00011 0.00029 2.10912 A62 2.10095 -0.00013 -0.00041 -0.00005 -0.00046 2.10050 A63 2.07340 0.00002 0.00023 -0.00006 0.00017 2.07356 A64 2.09071 0.00013 0.00041 -0.00001 0.00040 2.09111 A65 2.09961 0.00008 0.00028 0.00012 0.00040 2.10002 A66 2.09286 -0.00022 -0.00069 -0.00011 -0.00080 2.09206 A67 2.09318 -0.00034 -0.00086 -0.00007 -0.00092 2.09225 A68 2.09398 0.00013 0.00033 0.00004 0.00037 2.09435 A69 2.09603 0.00021 0.00053 0.00003 0.00055 2.09658 A70 2.09104 0.00022 0.00068 -0.00002 0.00067 2.09171 A71 2.09245 -0.00023 -0.00079 -0.00004 -0.00084 2.09161 A72 2.09970 0.00001 0.00011 0.00006 0.00017 2.09987 A73 2.10844 0.00003 -0.00014 0.00015 0.00001 2.10845 A74 2.07505 -0.00015 -0.00049 -0.00012 -0.00061 2.07444 A75 2.09969 0.00013 0.00063 -0.00003 0.00060 2.10029 A76 3.14005 0.00009 0.00076 0.00044 0.00120 3.14126 A77 3.14230 -0.00002 -0.00030 0.00005 -0.00025 3.14205 D1 0.01318 -0.00008 -0.00265 0.00277 0.00012 0.01329 D2 3.13119 -0.00006 -0.00090 0.00086 -0.00004 3.13116 D3 -0.01261 0.00009 0.00251 -0.00234 0.00017 -0.01244 D4 3.13491 0.00002 0.00093 -0.00110 -0.00018 3.13474 D5 -0.79505 -0.00027 -0.00095 -0.00336 -0.00431 -0.79936 D6 1.76528 -0.00042 -0.00166 -0.00420 -0.00586 1.75941 D7 2.98575 -0.00054 -0.00167 -0.00400 -0.00567 2.98008 D8 -0.00844 -0.00001 -0.00037 0.00040 0.00002 -0.00842 D9 3.13339 0.00002 0.00055 -0.00056 -0.00002 3.13337 D10 0.00891 -0.00002 -0.00049 0.00063 0.00015 0.00906 D11 -3.12880 0.00006 0.00243 -0.00120 0.00123 -3.12757 D12 0.00142 -0.00005 -0.00128 0.00155 0.00027 0.00169 D13 3.12604 0.00002 -0.00082 0.00178 0.00096 3.12700 D14 0.00446 0.00004 0.00103 -0.00121 -0.00018 0.00427 D15 -3.13737 0.00000 0.00013 -0.00027 -0.00014 -3.13751 D16 -0.00685 0.00004 0.00116 -0.00144 -0.00028 -0.00713 D17 3.13104 -0.00004 -0.00163 0.00031 -0.00132 3.12972 D18 -3.12909 0.00002 0.00070 -0.00170 -0.00101 -3.13010 D19 0.00880 -0.00007 -0.00209 0.00004 -0.00205 0.00675 D20 -0.89226 0.00059 0.00149 0.00192 0.00341 -0.88885 D21 -3.04136 0.00000 -0.00240 0.00213 -0.00027 -3.04163 D22 1.17117 -0.00032 -0.00337 0.00279 -0.00059 1.17058 D23 2.22821 0.00065 0.00202 0.00222 0.00424 2.23245 D24 0.07911 0.00006 -0.00187 0.00242 0.00055 0.07966 D25 -1.99155 -0.00026 -0.00284 0.00309 0.00024 -1.99131 D26 -0.00987 0.00004 0.00201 -0.00239 -0.00038 -0.01025 D27 -3.12933 0.00002 0.00035 -0.00060 -0.00025 -3.12958 D28 -0.00021 0.00003 -0.00001 0.00052 0.00052 0.00030 D29 -3.13929 0.00000 -0.00071 0.00100 0.00028 -3.13901 D30 1.16554 -0.00158 -0.02136 -0.00745 -0.02881 1.13673 D31 -1.35002 -0.00124 -0.01941 -0.00820 -0.02762 -1.37764 D32 -2.65666 -0.00139 -0.02115 -0.00734 -0.02849 -2.68514 D33 -3.01086 -0.00053 -0.01685 -0.00728 -0.02413 -3.03499 D34 0.75676 -0.00019 -0.01491 -0.00803 -0.02294 0.73383 D35 -0.54987 -0.00035 -0.01664 -0.00716 -0.02380 -0.57368 D36 -0.91467 -0.00021 -0.01549 -0.00787 -0.02336 -0.93803 D37 2.85295 0.00013 -0.01355 -0.00862 -0.02216 2.83079 D38 1.54631 -0.00003 -0.01528 -0.00775 -0.02303 1.52328 D39 -0.04661 0.00020 0.00008 -0.00231 -0.00223 -0.04884 D40 -2.56514 0.00000 -0.00113 -0.00273 -0.00386 -2.56901 D41 2.45663 -0.00075 -0.00274 -0.00179 -0.00452 2.45210 D42 -0.06190 -0.00095 -0.00395 -0.00221 -0.00616 -0.06806 D43 0.09947 -0.00011 0.00141 -0.00229 -0.00087 0.09859 D44 2.66370 -0.00018 0.00073 -0.00117 -0.00043 2.66327 D45 -2.35101 0.00046 0.00262 -0.00315 -0.00052 -2.35154 D46 0.21322 0.00039 0.00194 -0.00203 -0.00008 0.21314 D47 -2.88337 -0.00012 -0.00170 0.00209 0.00038 -2.88299 D48 0.27040 -0.00011 -0.00143 0.00168 0.00024 0.27065 D49 -0.29330 0.00023 0.00018 0.00199 0.00217 -0.29113 D50 2.86048 0.00024 0.00045 0.00158 0.00203 2.86251 D51 2.27736 -0.00011 -0.00218 0.00239 0.00021 2.27757 D52 -0.85205 -0.00010 -0.00191 0.00198 0.00007 -0.85198 D53 0.09352 -0.00035 -0.00025 -0.00281 -0.00306 0.09046 D54 3.07405 -0.00013 0.00077 -0.00144 -0.00067 3.07338 D55 -2.45651 -0.00035 -0.00119 -0.00303 -0.00422 -2.46073 D56 0.52403 -0.00013 -0.00018 -0.00165 -0.00183 0.52219 D57 1.26380 -0.00010 0.00055 -0.00393 -0.00338 1.26042 D58 -2.03886 0.00012 0.00157 -0.00256 -0.00099 -2.03985 D59 -0.19266 -0.00028 -0.00106 -0.00083 -0.00189 -0.19455 D60 -2.55394 -0.00008 -0.00081 0.00020 -0.00060 -2.55454 D61 2.32349 -0.00053 -0.00326 0.00018 -0.00308 2.32041 D62 -0.03779 -0.00033 -0.00301 0.00121 -0.00179 -0.03958 D63 3.13543 0.00004 -0.00001 0.00103 0.00102 3.13645 D64 -0.19813 -0.00005 -0.00088 0.00046 -0.00042 -0.19855 D65 -0.01848 0.00003 -0.00028 0.00144 0.00116 -0.01732 D66 2.93114 -0.00006 -0.00115 0.00088 -0.00027 2.93087 D67 -2.82516 -0.00017 0.00019 -0.00337 -0.00317 -2.82834 D68 0.51433 -0.00003 0.00266 -0.00233 0.00034 0.51467 D69 0.50430 -0.00008 0.00099 -0.00275 -0.00176 0.50254 D70 -2.43939 0.00006 0.00346 -0.00171 0.00174 -2.43765 D71 -0.27755 0.00020 -0.00083 0.00301 0.00218 -0.27537 D72 2.65185 0.00006 -0.00352 0.00197 -0.00155 2.65029 D73 2.72644 0.00024 0.00142 0.00067 0.00209 2.72854 D74 -0.24776 -0.00007 0.00030 -0.00065 -0.00035 -0.24812 D75 -0.13183 0.00002 -0.00300 0.00395 0.00095 -0.13088 D76 2.98482 0.00005 -0.00114 0.00195 0.00081 2.98563 D77 1.20034 0.00008 -0.00294 0.00446 0.00152 1.20187 D78 -1.96619 0.00011 -0.00108 0.00246 0.00138 -1.96482 D79 -2.72186 -0.00005 -0.00270 0.00294 0.00024 -2.72161 D80 0.39479 -0.00002 -0.00084 0.00094 0.00010 0.39489 D81 0.01014 -0.00008 -0.00199 0.00157 -0.00042 0.00972 D82 -3.13420 -0.00006 -0.00122 0.00105 -0.00016 -3.13436 D83 -3.13802 -0.00001 -0.00024 0.00021 -0.00003 -3.13805 D84 0.00083 0.00002 0.00054 -0.00031 0.00023 0.00106 D85 -3.09837 0.00001 0.00099 -0.00088 0.00011 -3.09826 D86 0.04329 0.00001 0.00102 -0.00089 0.00013 0.04341 D87 0.04609 -0.00002 0.00019 -0.00035 -0.00016 0.04593 D88 -3.09544 -0.00002 0.00021 -0.00035 -0.00014 -3.09558 D89 -3.13938 -0.00000 -0.00002 -0.00005 -0.00007 -3.13946 D90 0.00502 0.00000 0.00007 -0.00004 0.00003 0.00506 D91 0.00215 -0.00000 -0.00004 -0.00005 -0.00009 0.00206 D92 -3.13663 0.00000 0.00005 -0.00003 0.00002 -3.13661 D93 3.14009 -0.00000 0.00001 -0.00003 -0.00001 3.14008 D94 -0.00132 0.00001 0.00008 0.00008 0.00015 -0.00116 D95 -0.00144 0.00000 0.00004 -0.00003 0.00000 -0.00144 D96 3.14033 0.00001 0.00010 0.00007 0.00017 3.14050 D97 -0.00137 0.00000 0.00001 0.00007 0.00008 -0.00129 D98 -3.14143 0.00000 0.00005 0.00003 0.00008 -3.14135 D99 3.13745 -0.00000 -0.00008 0.00005 -0.00003 3.13742 D100 -0.00261 -0.00000 -0.00004 0.00002 -0.00003 -0.00263 D101 -0.00014 0.00000 0.00003 -0.00001 0.00002 -0.00012 D102 -3.14077 0.00000 0.00006 -0.00005 0.00001 -3.14075 D103 3.13993 0.00000 -0.00001 0.00002 0.00002 3.13994 D104 -0.00071 0.00000 0.00003 -0.00002 0.00001 -0.00069 D105 0.00083 -0.00000 -0.00003 -0.00006 -0.00010 0.00073 D106 -3.14134 -0.00000 -0.00008 -0.00001 -0.00009 -3.14143 D107 3.14146 -0.00000 -0.00007 -0.00003 -0.00009 3.14136 D108 -0.00071 -0.00000 -0.00011 0.00002 -0.00009 -0.00080 D109 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D110 3.14138 -0.00000 -0.00006 -0.00002 -0.00008 3.14130 D111 -3.14104 0.00000 0.00005 0.00004 0.00008 -3.14096 D112 0.00037 -0.00000 -0.00002 -0.00007 -0.00009 0.00028 Item Value Threshold Converged? Maximum Force 0.006402 0.000002 NO RMS Force 0.000602 0.000001 NO Maximum Displacement 0.143885 0.000006 NO RMS Displacement 0.022356 0.000004 NO Predicted change in Energy=-1.197281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.661150 5.307472 7.281598 2 9 0 -1.142669 7.909819 3.746652 3 9 0 3.810595 9.714637 3.876079 4 8 0 3.130227 5.691950 4.878417 5 1 0 3.395130 5.429342 3.971255 6 7 0 5.373922 7.349871 0.985489 7 7 0 4.558626 5.961991 2.555851 8 7 0 5.017579 7.101827 3.127151 9 7 0 2.000446 7.554667 8.467020 10 7 0 -0.383443 9.341202 15.472094 11 6 0 4.792342 6.162392 1.272914 12 6 0 5.493078 7.914409 2.172281 13 6 0 4.920968 7.282713 4.566034 14 6 0 3.510750 7.008040 5.050499 15 6 0 2.368226 8.054828 4.899074 16 6 0 1.028119 7.536052 4.527750 17 6 0 0.070716 8.370667 4.090428 18 6 0 0.265268 9.804156 4.216019 19 6 0 1.542460 10.216603 4.187151 20 6 0 2.582060 9.408765 4.357154 21 6 0 3.003245 7.638741 6.279456 22 6 0 2.251887 6.947466 7.346807 23 6 0 1.030264 5.504936 8.864821 24 6 0 1.305973 6.752455 9.345361 25 6 0 0.936658 7.291999 10.667019 26 6 0 0.276643 6.507944 11.619394 27 6 0 -0.065220 7.029864 12.854024 28 6 0 0.251921 8.356791 13.159692 29 6 0 0.912431 9.149289 12.217507 30 6 0 1.249335 8.617390 10.984733 31 6 0 -0.099719 8.901679 14.438898 32 1 0 4.533594 5.426171 0.525715 33 1 0 5.904204 8.890071 2.384200 34 1 0 0.827316 6.477920 4.624146 35 1 0 -0.581405 10.420121 4.511791 36 1 0 3.601919 8.445749 6.688060 37 1 0 0.502336 4.696508 9.347320 38 1 0 0.026446 5.476266 11.401120 39 1 0 -0.576192 6.414848 13.585553 40 1 0 1.158128 10.177829 12.455150 41 1 0 1.760933 9.224346 10.248693 42 1 0 5.246505 8.291118 4.802378 43 1 0 5.582243 6.565093 5.058252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208594 0.000000 3 F 5.969990 5.273419 0.000000 4 O 2.842761 4.945450 4.201142 0.000000 5 H 3.738972 5.176373 4.306440 0.980857 0.000000 6 N 7.589273 7.099544 4.048657 4.789338 4.064339 7 N 5.581796 6.141401 4.047828 2.739993 1.908090 8 N 5.634248 6.243820 2.973967 2.935435 2.478317 9 N 2.563247 5.682181 5.386915 4.198118 5.164693 10 N 9.356045 11.836861 12.336814 11.742611 12.722011 11 C 6.829314 6.663126 4.512066 3.997949 3.125797 12 C 6.898181 6.819956 2.995747 4.224400 3.716617 13 C 4.679987 6.150800 2.761018 2.415546 2.473242 14 C 3.360172 4.916048 2.965609 1.380761 1.915835 15 C 3.704638 3.698039 2.425265 2.482794 2.967921 16 C 3.598746 2.337122 3.593477 2.818251 3.217243 17 C 4.700661 1.342708 3.979811 4.142108 4.440419 18 C 5.618401 2.406471 3.562712 5.055393 5.384695 19 C 5.804245 3.567241 2.343752 4.844723 5.137788 20 C 5.120649 4.061177 1.354360 3.793008 4.079927 21 C 2.870596 4.865920 3.276794 2.401881 3.219132 22 C 1.744363 5.040858 4.704547 2.905297 3.873765 23 C 1.715694 6.058115 7.095025 4.509572 5.435559 24 C 2.544257 6.219395 6.705274 4.940259 5.915760 25 C 3.990528 7.252364 7.761801 6.393732 7.372030 26 C 4.708978 8.121562 9.095638 7.365430 8.329609 27 C 6.082674 9.213004 10.140683 8.695470 9.666400 28 C 6.770248 9.526278 10.034609 9.163271 10.142835 29 C 6.299472 8.804266 8.848638 8.410354 9.380964 30 C 4.983810 7.655858 7.635245 7.027307 7.997310 31 C 8.200362 10.788681 11.292679 10.589509 11.569038 32 H 7.342137 6.983044 5.489864 4.581058 3.628754 33 H 7.404257 7.244003 2.699779 4.913658 4.559697 34 H 3.021139 2.588662 4.464963 2.446590 2.849465 35 H 6.232179 2.683667 4.493495 6.022144 6.404130 36 H 3.737332 5.608050 3.092064 3.328770 4.064788 37 H 2.446086 6.663249 8.127772 5.278997 6.148771 38 H 4.435224 8.116643 9.429200 7.226730 8.158010 39 H 6.780253 9.967938 11.153761 9.490750 10.448796 40 H 7.123135 9.288459 8.991696 9.023257 9.976412 41 H 4.914825 7.241230 6.712057 6.572111 7.515243 42 H 5.282371 6.487024 2.224022 3.352624 3.508292 43 H 4.679728 6.982337 3.802091 2.609042 2.693503 6 7 8 9 10 6 N 0.000000 7 N 2.248768 0.000000 8 N 2.185229 1.355082 0.000000 9 N 8.209482 6.634970 6.149988 0.000000 10 N 15.715419 14.236308 13.659556 7.612207 0.000000 11 C 1.353128 1.319360 2.090805 7.841446 15.443779 12 C 1.319613 2.198240 1.340957 7.207748 14.610074 13 C 3.609706 2.432372 1.453422 4.880687 12.301069 14 C 4.484704 2.900954 2.445117 3.775240 11.367411 15 C 4.984709 3.829950 3.326709 3.621556 11.000691 16 C 5.609660 4.339417 4.250414 4.057538 11.181670 17 C 6.229500 5.319585 5.197048 4.852244 11.431996 18 C 6.523663 5.995941 5.574287 5.112930 11.284254 19 C 5.757508 5.464442 4.785592 5.060922 11.481523 20 C 4.837527 4.362540 3.573041 4.546092 11.503942 21 C 5.807724 4.369891 3.779266 2.407926 9.943471 22 C 7.097563 5.407908 5.047611 1.298766 8.871033 23 C 9.184500 7.243021 7.167259 2.302368 7.769914 24 C 9.316253 7.569810 7.250118 1.377432 6.862405 25 C 10.650103 8.982128 8.575529 2.457770 5.388010 26 C 11.822481 10.038987 9.744094 3.742270 4.827666 27 C 13.059434 11.338989 10.975066 4.877314 3.506828 28 C 13.246132 11.692914 11.177581 5.071677 2.592288 29 C 12.218881 10.807461 10.182285 4.218145 3.508341 30 C 10.890533 9.436557 8.845236 2.834154 4.829728 31 C 14.606953 13.097662 12.545191 6.472129 1.158091 32 H 2.148992 2.099805 3.132018 8.603003 16.214160 33 H 2.147047 3.227026 2.129765 7.350056 14.526906 34 H 5.888272 4.297290 4.493168 4.159724 11.284605 35 H 7.571470 7.079586 6.654091 5.524547 11.015058 36 H 6.071266 4.915231 4.060824 2.554103 9.687322 37 H 10.034586 8.011179 8.053787 3.344897 7.737612 38 H 11.857119 9.950647 9.798592 4.101874 5.628372 39 H 13.965663 12.174800 11.880251 5.842741 3.487081 40 H 12.542863 11.284184 10.553138 4.847232 3.489747 41 H 10.118019 8.811916 8.113395 2.453477 5.647648 42 H 3.933297 3.308307 2.067174 4.950642 12.109576 43 H 4.152912 2.770115 2.082325 5.042641 12.318454 11 12 13 14 15 11 C 0.000000 12 C 2.090324 0.000000 13 C 3.480848 2.540944 0.000000 14 C 4.077714 3.610438 1.516201 0.000000 15 C 4.754649 4.149676 2.687669 1.556938 0.000000 16 C 5.162391 5.062336 3.901271 2.591432 1.484216 17 C 5.925252 5.769702 4.993474 3.822607 2.456057 18 C 6.512965 5.922668 5.306196 4.364375 2.819422 19 C 5.957444 4.996717 4.490610 3.861918 2.421156 20 C 4.993678 3.934564 3.167683 2.665834 1.473956 21 C 5.517784 4.810836 2.596196 1.471626 1.575383 22 C 6.630417 6.181910 3.868990 2.619434 2.689086 23 C 8.498385 8.397164 6.064457 4.791784 4.900944 24 C 8.812907 8.386599 6.015923 4.834480 4.753317 25 C 10.217217 9.659655 7.286757 6.184811 5.991702 26 C 11.294273 10.882889 8.480561 7.338933 7.206267 27 C 12.588508 12.073803 9.675577 8.583883 8.381733 28 C 12.912254 12.181487 9.838933 8.842969 8.532745 29 C 11.989970 11.109177 8.837280 7.918473 7.541661 30 C 10.625411 9.806266 7.514117 6.551270 6.213183 31 C 14.310105 13.517543 11.193829 10.235399 9.890205 32 H 1.080407 3.134186 4.463293 4.901244 5.543007 33 H 3.148242 1.079746 2.882837 4.047198 4.418750 34 H 5.201129 5.463009 4.172416 2.768325 2.221853 35 H 7.582594 6.975044 6.334222 5.355206 3.800647 36 H 5.996219 4.924537 2.756001 2.181038 2.208006 37 H 9.260076 9.313623 7.005245 5.732051 5.877649 38 H 11.214504 11.000003 8.598721 7.403857 7.376281 39 H 13.434506 13.013358 10.598286 9.481672 9.317406 40 H 12.424720 11.386494 9.207542 8.391141 7.941396 41 H 9.956385 8.992956 6.785895 5.915665 5.509537 42 H 4.146668 2.668355 1.085686 2.172716 2.889579 43 H 3.887788 3.187072 1.092951 2.118336 3.546062 16 17 18 19 20 16 C 0.000000 17 C 1.343300 0.000000 18 C 2.413174 1.452072 0.000000 19 C 2.750619 2.362809 1.342447 0.000000 20 C 2.439444 2.730501 2.354523 1.327506 0.000000 21 C 2.641995 3.731927 4.055035 3.627258 2.646814 22 C 3.129077 4.169773 4.680723 4.601518 3.886519 23 C 4.789115 5.650485 6.378078 6.659035 6.161738 24 C 4.888824 5.635494 6.058555 6.217988 5.793668 25 C 6.144799 6.720486 6.955365 7.135054 6.855833 26 C 7.205077 7.758703 8.104018 8.402064 8.152904 27 C 8.412993 8.866614 9.078604 9.373080 9.212169 28 C 8.705545 9.071085 9.060041 9.253695 9.166290 29 C 7.858007 8.207567 8.054284 8.125436 8.039910 30 C 6.550638 6.998676 6.942067 6.989315 6.806412 31 C 10.068158 10.363487 10.269126 10.465376 10.444647 32 H 5.723307 6.426081 7.141687 6.730620 5.860841 33 H 5.495850 6.100047 5.999058 4.902563 3.898490 34 H 1.081322 2.107081 3.397986 3.831468 3.426406 35 H 3.302828 2.191590 1.088002 2.158150 3.324795 36 H 3.481226 4.384373 4.369153 3.692133 2.720412 37 H 5.618515 6.428114 7.243930 7.627624 7.171637 38 H 7.244948 7.862934 8.391266 8.764156 8.462456 39 H 9.266860 9.716023 9.999181 10.357218 10.203011 40 H 8.357007 8.626522 8.295790 8.277018 8.258123 41 H 6.009703 6.442812 6.242303 6.146104 5.951344 42 H 4.294219 5.225130 5.238875 4.219709 2.923461 43 H 4.686602 5.879942 6.282603 5.514725 4.192744 21 22 23 24 25 21 C 0.000000 22 C 1.477037 0.000000 23 C 3.889716 2.424381 0.000000 24 C 3.614693 2.219685 1.365005 0.000000 25 C 4.862275 3.587804 2.539739 1.474545 0.000000 26 C 6.101475 4.727555 3.026821 2.508094 1.399064 27 C 7.280876 5.975384 4.408994 3.777280 2.419807 28 C 7.444664 6.306797 5.213905 4.270134 2.795723 29 C 6.474080 5.510526 4.953352 3.761505 2.419531 30 C 5.116013 4.126532 3.772186 2.483693 1.398346 31 C 8.820424 7.723131 6.624580 5.704319 4.229919 32 H 6.351612 7.351722 9.045453 9.484868 10.920866 33 H 5.015417 6.460696 8.787086 8.612252 9.789557 34 H 2.970223 3.108498 4.355596 4.753352 6.098442 35 H 4.869335 5.303224 6.760576 6.354319 7.069406 36 H 1.084726 2.121647 4.472145 3.898699 4.926141 37 H 4.931842 3.482785 1.079383 2.207432 2.943945 38 H 6.306272 4.853295 2.727871 2.737151 2.159693 39 H 8.227352 6.870492 5.068919 4.651425 3.402344 40 H 6.927526 6.142209 5.894297 4.628805 3.402129 41 H 4.451103 3.721043 4.035218 2.670813 2.142053 42 H 2.763977 4.152981 6.484053 6.207573 7.346226 43 H 3.048819 4.058937 6.027804 6.058126 7.319025 26 27 28 29 30 26 C 0.000000 27 C 1.383322 0.000000 28 C 2.406525 1.398122 0.000000 29 C 2.781846 2.419281 1.397154 0.000000 30 C 2.408046 2.782542 2.406905 1.384252 0.000000 31 C 3.717689 2.452897 1.434197 2.453637 3.719143 32 H 11.931538 13.255494 13.657915 12.793453 11.417587 33 H 11.073968 12.194736 12.179651 11.030817 9.783216 34 H 7.016954 8.296515 8.758812 8.050006 6.724025 35 H 8.158394 9.019598 8.929611 7.951391 6.964225 36 H 6.255446 7.312438 7.287827 6.188950 4.901583 37 H 2.914543 4.250134 5.290988 5.313512 4.314214 38 H 1.083791 2.129084 3.382430 3.865560 3.396394 39 H 2.145174 1.083730 2.153664 3.400693 3.866264 40 H 3.865690 3.400789 2.152619 1.083852 2.146023 41 H 3.385377 3.865014 3.391708 2.145185 1.082536 42 H 8.622699 9.728010 9.736266 8.631616 7.369215 43 H 8.438083 9.637630 9.861838 8.929734 7.622939 31 32 33 34 35 31 C 0.000000 32 H 15.070614 0.000000 33 H 13.467107 4.163069 0.000000 34 H 10.152013 5.624927 6.050671 0.000000 35 H 10.054111 8.184836 6.995056 4.187847 0.000000 36 H 8.601481 6.925343 4.901137 3.978758 5.112191 37 H 6.630995 9.726467 9.759671 5.058401 7.570771 38 H 4.580116 11.772482 11.291897 6.897252 8.501414 39 H 2.671994 14.058690 13.175452 9.070867 9.918437 40 H 2.673199 13.277178 11.207479 8.667375 8.135210 41 H 4.596081 10.800467 8.895430 6.328509 6.310980 42 H 11.037092 5.196731 2.576606 4.780029 6.211410 43 H 11.213423 4.789645 3.558052 4.775498 7.290433 36 37 38 39 40 36 H 0.000000 37 H 5.543995 0.000000 38 H 6.619272 2.247796 0.000000 39 H 8.316043 4.698780 2.452724 0.000000 40 H 6.498580 6.335105 4.949381 4.294846 0.000000 41 H 4.083325 4.785170 4.287730 4.948744 2.478096 42 H 2.506864 7.488982 8.872192 10.703660 8.879157 43 H 3.180381 6.906025 8.502024 10.519684 9.345521 41 42 43 41 H 0.000000 42 H 6.533182 0.000000 43 H 6.972425 1.776894 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179444 0.0636344 0.0614747 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.7978965452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.017383 0.016430 -0.010403 Rot= 1.000000 -0.000380 0.000118 0.000736 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2048 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1220 345. Error on total polarization charges = 0.00615 SCF Done: E(RCAM-B3LYP) = -1754.11060847 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108301 0.000029758 -0.000111408 2 9 -0.000010231 0.000004362 0.000033648 3 9 0.000024514 0.000216354 -0.000091755 4 8 0.000105773 0.000275810 0.000145936 5 1 0.000062958 -0.000143652 -0.000272559 6 7 -0.000057582 -0.000135328 0.000188067 7 7 0.000028390 0.000032637 -0.000011352 8 7 -0.000222251 -0.000004610 0.000270117 9 7 -0.000150574 -0.000066323 -0.000036187 10 7 0.000560754 -0.000885997 -0.002063123 11 6 -0.000061917 0.000052182 -0.000167023 12 6 0.000149627 0.000000002 0.000019346 13 6 0.000088563 0.000030976 0.000082018 14 6 -0.000003781 -0.000385145 -0.000021730 15 6 -0.000345976 0.000479511 -0.000311103 16 6 0.000163138 -0.000180302 0.000068394 17 6 -0.000033539 0.000376094 -0.000006782 18 6 -0.000012284 -0.000741744 0.000006519 19 6 0.000179294 0.000825458 -0.000083422 20 6 -0.000234741 -0.000578502 0.000160083 21 6 0.000281217 -0.000109640 0.000125089 22 6 0.000032516 -0.000113633 0.000105868 23 6 0.000194529 0.000048079 -0.000002590 24 6 -0.000024743 0.000135468 -0.000012909 25 6 0.000005587 0.000026795 -0.000001967 26 6 0.000048708 0.000134630 -0.000028508 27 6 0.000058703 0.000077464 -0.000082503 28 6 -0.000040841 0.000038651 0.000118986 29 6 -0.000044665 -0.000134648 0.000006552 30 6 -0.000010237 -0.000122987 -0.000044054 31 6 -0.000561562 0.000900276 0.002084877 32 1 -0.000007902 -0.000034313 -0.000061907 33 1 -0.000010442 0.000083700 -0.000025839 34 1 -0.000052652 -0.000023017 0.000042746 35 1 -0.000049319 0.000061285 -0.000056918 36 1 0.000022055 0.000075234 0.000014859 37 1 -0.000021125 -0.000050049 0.000033707 38 1 -0.000010582 -0.000075313 -0.000041408 39 1 -0.000022811 0.000008682 0.000059196 40 1 -0.000007225 0.000031216 0.000041108 41 1 0.000022207 0.000004154 -0.000064303 42 1 -0.000036064 -0.000064898 0.000006764 43 1 0.000112816 -0.000098677 -0.000014529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084877 RMS 0.000332453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314265 RMS 0.000175474 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-04 DEPred=-1.20D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 2.5227D-01 2.3362D-01 Trust test= 9.89D-01 RLast= 7.79D-02 DXMaxT set to 2.34D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00906 0.01049 0.01076 0.01106 0.01207 Eigenvalues --- 0.01440 0.01599 0.01632 0.01634 0.01643 Eigenvalues --- 0.01738 0.01781 0.01803 0.01899 0.02000 Eigenvalues --- 0.02056 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02229 0.02235 Eigenvalues --- 0.02240 0.02257 0.02304 0.02398 0.02484 Eigenvalues --- 0.02512 0.02549 0.02564 0.02593 0.02659 Eigenvalues --- 0.02744 0.02961 0.04570 0.04884 0.05490 Eigenvalues --- 0.06511 0.09164 0.09250 0.11456 0.12792 Eigenvalues --- 0.14677 0.15729 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16119 0.17515 0.19464 0.20417 0.20654 Eigenvalues --- 0.22005 0.22490 0.22977 0.23150 0.23363 Eigenvalues --- 0.23619 0.23784 0.24077 0.24212 0.24546 Eigenvalues --- 0.24625 0.24979 0.24996 0.25000 0.25000 Eigenvalues --- 0.25040 0.28948 0.30137 0.30418 0.30594 Eigenvalues --- 0.32300 0.33239 0.33562 0.34362 0.34855 Eigenvalues --- 0.34998 0.35214 0.35232 0.35358 0.35426 Eigenvalues --- 0.35453 0.35475 0.35555 0.35649 0.35808 Eigenvalues --- 0.35950 0.35977 0.35996 0.36098 0.40346 Eigenvalues --- 0.40698 0.42116 0.42729 0.45983 0.46012 Eigenvalues --- 0.47025 0.47465 0.47981 0.48408 0.48730 Eigenvalues --- 0.49833 0.50643 0.51854 0.52190 0.53758 Eigenvalues --- 0.55158 0.55368 0.56754 0.58849 0.59871 Eigenvalues --- 0.62293 0.64850 1.37756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.65337639D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79150 0.11572 0.09279 Iteration 1 RMS(Cart)= 0.00559308 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29637 -0.00003 0.00001 -0.00013 -0.00011 3.29626 R2 3.24219 0.00005 -0.00001 0.00010 0.00010 3.24229 R3 2.53735 0.00000 -0.00007 0.00028 0.00022 2.53757 R4 2.55937 0.00010 0.00006 -0.00008 -0.00002 2.55935 R5 1.85355 0.00031 -0.00005 0.00042 0.00037 1.85392 R6 2.60926 -0.00016 0.00005 -0.00043 -0.00038 2.60888 R7 2.55704 -0.00010 0.00004 -0.00019 -0.00014 2.55690 R8 2.49371 -0.00001 0.00009 -0.00009 0.00000 2.49371 R9 2.56073 0.00008 0.00021 -0.00038 -0.00017 2.56056 R10 2.49323 0.00006 -0.00004 0.00016 0.00012 2.49335 R11 2.53404 0.00002 -0.00004 0.00001 -0.00003 2.53401 R12 2.74657 -0.00022 -0.00002 -0.00039 -0.00041 2.74616 R13 2.45431 -0.00006 -0.00002 0.00001 -0.00001 2.45430 R14 2.60297 -0.00016 0.00013 -0.00051 -0.00038 2.60259 R15 2.18847 -0.00231 0.00020 -0.00149 -0.00129 2.18718 R16 2.04167 0.00007 0.00002 0.00009 0.00011 2.04178 R17 2.04042 0.00007 0.00000 0.00012 0.00012 2.04055 R18 2.86520 -0.00013 -0.00003 -0.00033 -0.00036 2.86485 R19 2.05165 -0.00007 -0.00006 -0.00006 -0.00012 2.05153 R20 2.06538 0.00013 -0.00004 0.00034 0.00030 2.06567 R21 2.94219 0.00038 -0.00019 0.00190 0.00170 2.94389 R22 2.78097 0.00004 0.00001 -0.00028 -0.00027 2.78070 R23 2.80476 -0.00008 0.00005 -0.00045 -0.00040 2.80437 R24 2.78537 0.00006 0.00020 -0.00040 -0.00020 2.78517 R25 2.97704 0.00016 -0.00010 0.00108 0.00097 2.97801 R26 2.53847 0.00005 -0.00000 0.00004 0.00004 2.53851 R27 2.04340 0.00004 0.00001 0.00005 0.00006 2.04346 R28 2.74402 -0.00030 0.00009 -0.00097 -0.00088 2.74314 R29 2.53686 0.00022 -0.00014 0.00078 0.00064 2.53750 R30 2.05603 0.00006 -0.00001 0.00013 0.00012 2.05615 R31 2.50862 0.00023 -0.00014 0.00080 0.00066 2.50928 R32 2.79119 0.00002 0.00001 0.00001 0.00002 2.79121 R33 2.04983 0.00007 -0.00002 0.00018 0.00016 2.05000 R34 2.57948 0.00002 -0.00003 0.00010 0.00007 2.57955 R35 2.03974 0.00006 -0.00000 0.00011 0.00011 2.03985 R36 2.78649 -0.00001 -0.00002 0.00004 0.00002 2.78650 R37 2.64385 -0.00006 0.00001 -0.00011 -0.00010 2.64375 R38 2.64249 -0.00012 0.00007 -0.00036 -0.00028 2.64221 R39 2.61410 0.00007 -0.00006 0.00025 0.00019 2.61429 R40 2.04807 0.00008 -0.00002 0.00018 0.00016 2.04823 R41 2.64207 -0.00005 0.00003 -0.00014 -0.00011 2.64196 R42 2.04795 0.00005 -0.00001 0.00009 0.00008 2.04803 R43 2.64024 -0.00003 0.00001 -0.00007 -0.00006 2.64018 R44 2.71024 0.00003 0.00001 0.00001 0.00002 2.71026 R45 2.61586 0.00010 -0.00007 0.00033 0.00026 2.61611 R46 2.04818 0.00004 0.00000 0.00005 0.00005 2.04823 R47 2.04570 0.00006 -0.00003 0.00016 0.00014 2.04583 A1 1.55262 -0.00008 0.00017 -0.00052 -0.00035 1.55227 A2 1.87133 0.00012 0.00005 0.00049 0.00054 1.87187 A3 1.79590 0.00016 0.00047 -0.00052 -0.00006 1.79584 A4 1.79486 0.00005 0.00038 -0.00055 -0.00018 1.79469 A5 1.90668 -0.00003 -0.00011 0.00027 0.00016 1.90684 A6 2.09388 0.00009 0.00012 0.00001 0.00014 2.09402 A7 2.28248 -0.00006 -0.00001 -0.00029 -0.00030 2.28218 A8 1.95554 0.00006 0.00005 0.00000 0.00005 1.95560 A9 1.99982 -0.00011 -0.00052 0.00065 0.00013 1.99995 A10 2.15801 0.00004 0.00028 -0.00046 -0.00017 2.15783 A11 2.12536 0.00008 0.00024 -0.00019 0.00005 2.12540 A12 1.92746 -0.00007 -0.00021 0.00016 -0.00006 1.92741 A13 2.21113 -0.00000 0.00022 -0.00048 -0.00026 2.21087 A14 2.14458 0.00007 -0.00000 0.00032 0.00031 2.14490 A15 1.93436 -0.00032 -0.00026 -0.00087 -0.00114 1.93323 A16 1.88723 0.00008 -0.00009 0.00028 0.00019 1.88742 A17 1.90066 0.00008 0.00026 -0.00033 -0.00006 1.90060 A18 1.95799 0.00009 0.00007 0.00015 0.00022 1.95821 A19 1.87538 0.00011 0.00003 0.00047 0.00050 1.87588 A20 1.90752 -0.00004 -0.00000 0.00029 0.00029 1.90781 A21 1.97053 -0.00014 -0.00006 -0.00049 -0.00056 1.96998 A22 2.01141 -0.00001 -0.00031 0.00014 -0.00017 2.01123 A23 2.00153 0.00014 0.00017 0.00081 0.00098 2.00251 A24 2.12899 0.00016 0.00042 0.00030 0.00071 2.12970 A25 2.10592 -0.00003 -0.00018 -0.00047 -0.00065 2.10527 A26 2.03970 -0.00011 0.00003 -0.00083 -0.00081 2.03889 A27 2.14944 0.00016 0.00006 0.00109 0.00115 2.15059 A28 1.93914 -0.00001 -0.00014 0.00048 0.00034 1.93948 A29 2.08386 -0.00001 -0.00012 -0.00048 -0.00060 2.08325 A30 2.10167 0.00003 0.00023 -0.00019 0.00004 2.10171 A31 2.10343 -0.00005 0.00010 -0.00048 -0.00038 2.10305 A32 2.07991 0.00006 -0.00009 0.00046 0.00038 2.08028 A33 2.09978 -0.00001 -0.00002 0.00001 -0.00000 2.09978 A34 2.11085 -0.00004 0.00013 -0.00050 -0.00037 2.11048 A35 2.07379 -0.00004 0.00004 -0.00029 -0.00025 2.07354 A36 2.08256 0.00008 -0.00015 0.00059 0.00045 2.08300 A37 2.01409 0.00025 -0.00026 0.00175 0.00149 2.01557 A38 2.06934 -0.00010 0.00013 -0.00064 -0.00050 2.06884 A39 2.18007 -0.00013 0.00019 -0.00093 -0.00074 2.17933 A40 2.15956 -0.00044 0.00036 -0.00249 -0.00212 2.15744 A41 2.05969 0.00017 0.00022 0.00005 0.00028 2.05996 A42 2.12639 -0.00037 0.00002 -0.00148 -0.00147 2.12492 A43 2.08571 0.00021 -0.00029 0.00168 0.00139 2.08710 A44 2.18746 -0.00012 -0.00006 0.00050 0.00044 2.18791 A45 2.02984 0.00010 -0.00003 0.00013 0.00011 2.02994 A46 2.15525 -0.00014 -0.00001 -0.00066 -0.00067 2.15458 A47 1.93482 0.00006 0.00019 -0.00070 -0.00051 1.93431 A48 1.93557 0.00002 -0.00001 0.00003 0.00002 1.93559 A49 1.98912 0.00004 -0.00015 0.00042 0.00027 1.98939 A50 2.19601 0.00009 0.00003 0.00022 0.00025 2.19626 A51 2.09782 -0.00013 0.00012 -0.00061 -0.00049 2.09733 A52 1.93454 0.00005 -0.00015 0.00050 0.00034 1.93488 A53 2.10151 -0.00002 0.00015 -0.00047 -0.00032 2.10119 A54 2.24712 -0.00003 0.00001 -0.00002 -0.00001 2.24711 A55 1.99284 -0.00006 0.00008 -0.00033 -0.00025 1.99258 A56 2.07684 -0.00003 0.00003 -0.00012 -0.00009 2.07676 A57 2.21350 0.00009 -0.00011 0.00045 0.00034 2.21385 A58 2.12145 0.00007 -0.00007 0.00032 0.00025 2.12169 A59 2.08801 -0.00003 0.00003 -0.00012 -0.00009 2.08792 A60 2.07373 -0.00004 0.00005 -0.00020 -0.00015 2.07357 A61 2.10912 0.00003 -0.00003 0.00013 0.00010 2.10922 A62 2.10050 -0.00004 0.00003 -0.00019 -0.00017 2.10033 A63 2.07356 0.00001 0.00000 0.00006 0.00006 2.07363 A64 2.09111 0.00005 -0.00002 0.00015 0.00014 2.09125 A65 2.10002 0.00002 -0.00004 0.00020 0.00016 2.10018 A66 2.09206 -0.00007 0.00006 -0.00035 -0.00030 2.09176 A67 2.09225 -0.00011 0.00005 -0.00038 -0.00032 2.09193 A68 2.09435 0.00005 -0.00002 0.00019 0.00016 2.09452 A69 2.09658 0.00006 -0.00003 0.00019 0.00016 2.09674 A70 2.09171 0.00007 -0.00003 0.00023 0.00020 2.09191 A71 2.09161 -0.00007 0.00005 -0.00032 -0.00027 2.09134 A72 2.09987 0.00000 -0.00002 0.00009 0.00007 2.09994 A73 2.10845 0.00000 -0.00002 0.00006 0.00004 2.10849 A74 2.07444 -0.00004 0.00005 -0.00023 -0.00018 2.07425 A75 2.10029 0.00004 -0.00002 0.00017 0.00014 2.10044 A76 3.14126 -0.00002 -0.00013 -0.00077 -0.00090 3.14035 A77 3.14205 -0.00000 0.00000 -0.00025 -0.00025 3.14180 D1 0.01329 -0.00009 -0.00045 -0.00325 -0.00370 0.00959 D2 3.13116 -0.00005 -0.00014 -0.00185 -0.00199 3.12917 D3 -0.01244 0.00009 0.00037 0.00335 0.00372 -0.00872 D4 3.13474 0.00003 0.00019 0.00116 0.00134 3.13608 D5 -0.79936 -0.00004 0.00074 -0.00217 -0.00143 -0.80079 D6 1.75941 0.00002 0.00095 -0.00216 -0.00121 1.75821 D7 2.98008 0.00003 0.00091 -0.00177 -0.00086 2.97922 D8 -0.00842 -0.00003 -0.00007 -0.00075 -0.00081 -0.00923 D9 3.13337 0.00001 0.00009 0.00004 0.00014 3.13351 D10 0.00906 0.00000 -0.00011 0.00033 0.00023 0.00928 D11 -3.12757 0.00005 0.00014 0.00100 0.00113 -3.12644 D12 0.00169 -0.00003 -0.00026 -0.00056 -0.00082 0.00087 D13 3.12700 -0.00004 -0.00033 -0.00088 -0.00121 3.12579 D14 0.00427 0.00004 0.00020 0.00082 0.00103 0.00530 D15 -3.13751 0.00000 0.00005 0.00005 0.00010 -3.13741 D16 -0.00713 0.00002 0.00025 0.00014 0.00038 -0.00675 D17 3.12972 -0.00002 0.00001 -0.00050 -0.00048 3.12924 D18 -3.13010 0.00003 0.00032 0.00049 0.00082 -3.12928 D19 0.00675 -0.00001 0.00009 -0.00014 -0.00005 0.00670 D20 -0.88885 0.00003 -0.00047 0.00483 0.00436 -0.88449 D21 -3.04163 0.00007 -0.00033 0.00501 0.00468 -3.03695 D22 1.17058 0.00002 -0.00042 0.00469 0.00426 1.17485 D23 2.23245 0.00002 -0.00056 0.00445 0.00389 2.23633 D24 0.07966 0.00006 -0.00042 0.00463 0.00421 0.08387 D25 -1.99131 0.00001 -0.00051 0.00430 0.00379 -1.98751 D26 -0.01025 0.00006 0.00040 0.00219 0.00259 -0.00765 D27 -3.12958 0.00003 0.00011 0.00087 0.00097 -3.12860 D28 0.00030 0.00000 -0.00011 0.00050 0.00039 0.00069 D29 -3.13901 -0.00001 -0.00017 -0.00050 -0.00068 -3.13969 D30 1.13673 0.00005 0.00257 0.00058 0.00314 1.13987 D31 -1.37764 0.00007 0.00263 0.00065 0.00328 -1.37436 D32 -2.68514 0.00005 0.00253 0.00067 0.00320 -2.68194 D33 -3.03499 -0.00000 0.00232 0.00043 0.00274 -3.03225 D34 0.73383 0.00001 0.00238 0.00050 0.00288 0.73671 D35 -0.57368 -0.00001 0.00228 0.00052 0.00280 -0.57088 D36 -0.93803 0.00007 0.00237 0.00119 0.00356 -0.93447 D37 2.83079 0.00009 0.00244 0.00126 0.00370 2.83448 D38 1.52328 0.00007 0.00234 0.00128 0.00362 1.52690 D39 -0.04884 0.00014 0.00048 0.00126 0.00174 -0.04710 D40 -2.56901 0.00008 0.00062 -0.00018 0.00044 -2.56856 D41 2.45210 0.00008 0.00050 0.00099 0.00149 2.45359 D42 -0.06806 0.00002 0.00065 -0.00046 0.00019 -0.06787 D43 0.09859 -0.00000 0.00041 -0.00052 -0.00011 0.09848 D44 2.66327 0.00001 0.00021 0.00082 0.00103 2.66430 D45 -2.35154 0.00010 0.00053 -0.00014 0.00040 -2.35114 D46 0.21314 0.00012 0.00033 0.00121 0.00154 0.21468 D47 -2.88299 -0.00007 -0.00035 0.00080 0.00045 -2.88254 D48 0.27065 -0.00006 -0.00028 0.00129 0.00100 0.27165 D49 -0.29113 0.00005 -0.00042 0.00236 0.00194 -0.28919 D50 2.86251 0.00006 -0.00035 0.00284 0.00249 2.86500 D51 2.27757 0.00007 -0.00039 0.00202 0.00162 2.27919 D52 -0.85198 0.00009 -0.00032 0.00250 0.00218 -0.84980 D53 0.09046 0.00001 0.00060 -0.00217 -0.00157 0.08889 D54 3.07338 0.00001 0.00026 -0.00058 -0.00031 3.07307 D55 -2.46073 -0.00001 0.00069 -0.00311 -0.00243 -2.46315 D56 0.52219 -0.00001 0.00035 -0.00152 -0.00117 0.52103 D57 1.26042 -0.00001 0.00079 -0.00266 -0.00186 1.25855 D58 -2.03985 -0.00001 0.00046 -0.00106 -0.00060 -2.04045 D59 -0.19455 -0.00011 0.00022 -0.00214 -0.00192 -0.19647 D60 -2.55454 -0.00006 -0.00000 -0.00047 -0.00047 -2.55501 D61 2.32041 -0.00010 0.00012 -0.00231 -0.00220 2.31821 D62 -0.03958 -0.00005 -0.00011 -0.00064 -0.00075 -0.04033 D63 3.13645 0.00002 -0.00021 0.00085 0.00064 3.13709 D64 -0.19855 0.00001 -0.00005 -0.00037 -0.00042 -0.19897 D65 -0.01732 0.00001 -0.00029 0.00037 0.00008 -0.01724 D66 2.93087 -0.00001 -0.00013 -0.00085 -0.00098 2.92988 D67 -2.82834 0.00000 0.00069 -0.00296 -0.00226 -2.83060 D68 0.51467 -0.00004 0.00036 -0.00378 -0.00342 0.51124 D69 0.50254 0.00001 0.00053 -0.00174 -0.00121 0.50133 D70 -2.43765 -0.00003 0.00019 -0.00256 -0.00237 -2.44002 D71 -0.27537 0.00003 -0.00059 0.00252 0.00193 -0.27344 D72 2.65029 0.00009 -0.00024 0.00348 0.00323 2.65353 D73 2.72854 0.00003 -0.00021 0.00104 0.00083 2.72937 D74 -0.24812 -0.00003 0.00012 -0.00077 -0.00065 -0.24877 D75 -0.13088 0.00001 -0.00068 0.00247 0.00179 -0.12909 D76 2.98563 0.00005 -0.00035 0.00396 0.00361 2.98923 D77 1.20187 0.00002 -0.00079 0.00311 0.00232 1.20419 D78 -1.96482 0.00006 -0.00046 0.00460 0.00414 -1.96067 D79 -2.72161 -0.00003 -0.00049 0.00116 0.00068 -2.72094 D80 0.39489 0.00001 -0.00016 0.00265 0.00250 0.39739 D81 0.00972 -0.00007 -0.00023 -0.00294 -0.00317 0.00655 D82 -3.13436 -0.00005 -0.00016 -0.00185 -0.00201 -3.13637 D83 -3.13805 -0.00001 -0.00003 -0.00051 -0.00054 -3.13859 D84 0.00106 0.00001 0.00004 0.00058 0.00062 0.00168 D85 -3.09826 0.00000 0.00014 -0.00016 -0.00003 -3.09828 D86 0.04341 0.00000 0.00014 -0.00020 -0.00006 0.04335 D87 0.04593 -0.00002 0.00006 -0.00130 -0.00124 0.04470 D88 -3.09558 -0.00002 0.00006 -0.00134 -0.00127 -3.09686 D89 -3.13946 -0.00000 0.00001 -0.00009 -0.00008 -3.13954 D90 0.00506 -0.00000 0.00000 -0.00008 -0.00008 0.00498 D91 0.00206 -0.00000 0.00001 -0.00006 -0.00005 0.00202 D92 -3.13661 -0.00000 0.00000 -0.00004 -0.00004 -3.13665 D93 3.14008 0.00000 0.00000 0.00007 0.00007 3.14015 D94 -0.00116 0.00000 -0.00002 0.00018 0.00016 -0.00100 D95 -0.00144 0.00000 0.00000 0.00003 0.00004 -0.00140 D96 3.14050 0.00000 -0.00002 0.00015 0.00013 3.14063 D97 -0.00129 0.00000 -0.00001 0.00003 0.00002 -0.00128 D98 -3.14135 0.00000 -0.00001 0.00003 0.00002 -3.14132 D99 3.13742 -0.00000 -0.00001 0.00002 0.00001 3.13743 D100 -0.00263 0.00000 -0.00000 0.00002 0.00002 -0.00261 D101 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D102 -3.14075 0.00000 0.00001 0.00000 0.00001 -3.14074 D103 3.13994 0.00000 -0.00000 0.00002 0.00002 3.13996 D104 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D105 0.00073 -0.00000 0.00002 -0.00005 -0.00003 0.00070 D106 -3.14143 -0.00000 0.00001 -0.00006 -0.00005 -3.14149 D107 3.14136 -0.00000 0.00001 -0.00003 -0.00002 3.14134 D108 -0.00080 -0.00000 0.00000 -0.00004 -0.00004 -0.00084 D109 0.00006 -0.00000 -0.00002 0.00002 0.00000 0.00006 D110 3.14130 -0.00000 0.00001 -0.00010 -0.00009 3.14121 D111 -3.14096 0.00000 -0.00001 0.00003 0.00002 -3.14093 D112 0.00028 -0.00000 0.00002 -0.00008 -0.00007 0.00021 Item Value Threshold Converged? Maximum Force 0.002314 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.031657 0.000006 NO RMS Displacement 0.005594 0.000004 NO Predicted change in Energy=-8.240288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662787 5.303737 7.282673 2 9 0 -1.141887 7.907762 3.750679 3 9 0 3.811095 9.715372 3.880718 4 8 0 3.130849 5.688923 4.876082 5 1 0 3.394697 5.427397 3.968091 6 7 0 5.372585 7.358432 0.986566 7 7 0 4.550169 5.968398 2.551418 8 7 0 5.017074 7.102534 3.127386 9 7 0 2.000525 7.552415 8.466076 10 7 0 -0.387338 9.347006 15.467183 11 6 0 4.783068 6.173772 1.269053 12 6 0 5.496962 7.916472 2.175895 13 6 0 4.922729 7.277853 4.566887 14 6 0 3.512165 7.004281 5.050370 15 6 0 2.369566 8.052501 4.900150 16 6 0 1.029412 7.533711 4.529853 17 6 0 0.072056 8.368621 4.092919 18 6 0 0.266342 9.801693 4.218326 19 6 0 1.543249 10.216207 4.190723 20 6 0 2.582506 9.407239 4.360176 21 6 0 3.005813 7.634381 6.279939 22 6 0 2.253859 6.943574 7.347186 23 6 0 1.034470 5.501697 8.866911 24 6 0 1.307016 6.750752 9.345362 25 6 0 0.936631 7.291991 10.666037 26 6 0 0.277429 6.508931 11.619715 27 6 0 -0.065314 7.032620 12.853464 28 6 0 0.250044 8.360396 13.157028 29 6 0 0.909699 9.151853 12.213416 30 6 0 1.247521 8.618180 10.981508 31 6 0 -0.102462 8.907116 14.435227 32 1 0 4.518519 5.442923 0.518534 33 1 0 5.914305 8.888725 2.391632 34 1 0 0.828103 6.475717 4.627036 35 1 0 -0.581278 10.417391 4.512175 36 1 0 3.604983 8.441085 6.688644 37 1 0 0.508173 4.692858 9.350633 38 1 0 0.028543 5.476493 11.403117 39 1 0 -0.575666 6.418359 13.586120 40 1 0 1.154009 10.181138 12.449375 41 1 0 1.758437 9.224443 10.244317 42 1 0 5.250594 8.284540 4.807008 43 1 0 5.582959 6.556506 5.055394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207890 0.000000 3 F 5.970850 5.274125 0.000000 4 O 2.845216 4.944295 4.203068 0.000000 5 H 3.741826 5.174946 4.309032 0.981050 0.000000 6 N 7.591136 7.097917 4.045928 4.789675 4.065764 7 N 5.582431 6.131791 4.043895 2.738000 1.906505 8 N 5.635009 6.242571 2.974697 2.934975 2.478906 9 N 2.563409 5.677675 5.383498 4.199797 5.166361 10 N 9.356134 11.828661 12.329181 11.744387 12.723845 11 C 6.830574 6.653592 4.506490 3.996945 3.125613 12 C 6.899744 6.823074 2.997434 4.225101 3.718465 13 C 4.679728 6.151630 2.765513 2.414775 2.473384 14 C 3.360837 4.915859 2.967737 1.380560 1.916166 15 C 3.705625 3.697639 2.425364 2.483271 2.968299 16 C 3.598884 2.336999 3.594270 2.817651 3.216630 17 C 4.700901 1.342824 3.979846 4.141297 4.439181 18 C 5.618887 2.405987 3.561840 5.054990 5.383650 19 C 5.805756 3.568264 2.343089 4.846287 5.139078 20 C 5.121094 4.060914 1.354348 3.793774 4.080751 21 C 2.870731 4.865728 3.276471 2.402344 3.219728 22 C 1.744303 5.039406 4.703643 2.906822 3.875382 23 C 1.715745 6.058177 7.094141 4.511827 5.438257 24 C 2.544624 6.215808 6.702367 4.942501 5.918169 25 C 3.990941 7.247178 7.757311 6.395936 7.374366 26 C 4.709739 8.117445 9.091763 7.368243 8.332732 27 C 6.083509 9.207908 10.135772 8.698253 9.669450 28 C 6.771045 9.519546 10.028309 9.165690 10.145338 29 C 6.299791 8.796288 8.841353 8.412007 9.382546 30 C 4.983910 7.648454 7.628694 7.028777 7.998717 31 C 8.201187 10.781404 11.285693 10.591898 11.571495 32 H 7.343579 6.968671 5.482567 4.579778 3.628038 33 H 7.406067 7.252527 2.706329 4.915166 4.562285 34 H 3.020371 2.588362 4.466609 2.446162 2.849664 35 H 6.233855 2.681864 4.492717 6.022519 6.403471 36 H 3.737372 5.607927 3.090428 3.329352 4.065457 37 H 2.445969 6.664668 8.127418 5.281305 6.151693 38 H 4.436063 8.114233 9.426680 7.229911 8.161680 39 H 6.781335 9.963676 11.149386 9.493951 10.452381 40 H 7.123391 9.279369 8.983259 9.024559 9.977520 41 H 4.914511 7.232763 6.704462 6.572774 7.515711 42 H 5.280764 6.490116 2.231021 3.351913 3.508761 43 H 4.679525 6.982244 3.807599 2.607240 2.691767 6 7 8 9 10 6 N 0.000000 7 N 2.248850 0.000000 8 N 2.185174 1.354992 0.000000 9 N 8.206795 6.632720 6.148461 0.000000 10 N 15.710487 14.234148 13.657083 7.611698 0.000000 11 C 1.353052 1.319424 2.090636 7.838389 15.439864 12 C 1.319614 2.198278 1.340941 7.205830 14.605812 13 C 3.609372 2.432199 1.453204 4.880403 12.300189 14 C 4.483425 2.897459 2.443824 3.775255 11.366814 15 C 4.981565 3.822964 3.324820 3.619683 10.997202 16 C 5.607919 4.331298 4.249033 4.054290 11.176780 17 C 6.226196 5.309500 5.195040 4.848679 11.425505 18 C 6.518245 5.985308 5.571810 5.109797 11.277004 19 C 5.753027 5.456443 4.784675 5.058016 11.473501 20 C 4.833570 4.355334 3.571914 4.542850 11.497356 21 C 5.804959 4.366051 3.777118 2.407596 9.942435 22 C 7.096200 5.405867 5.046517 1.298761 8.870556 23 C 9.185127 7.243164 7.167006 2.302038 7.769911 24 C 9.314913 7.568870 7.249242 1.377231 6.862074 25 C 10.647735 8.980902 8.574216 2.457544 5.387669 26 C 11.821427 10.039049 9.743524 3.742107 4.826965 27 C 13.057571 11.338757 10.974158 4.877197 3.505939 28 C 13.242527 11.691523 11.175890 5.071691 2.591616 29 C 12.213758 10.804704 10.179695 4.217898 3.508189 30 C 10.885862 9.433730 8.842734 2.833773 4.829620 31 C 14.602775 13.096104 12.543262 6.472135 1.157407 32 H 2.148874 2.099938 3.131928 8.599631 16.210225 33 H 2.146968 3.227183 2.129986 7.348623 14.522078 34 H 5.889357 4.291776 4.493253 4.155969 11.279645 35 H 7.565424 7.068936 6.651877 5.523326 11.008884 36 H 6.067146 4.911639 4.058113 2.554071 9.686179 37 H 10.036205 8.012120 8.053914 3.344641 7.737907 38 H 11.857699 9.951867 9.798836 4.101753 5.627651 39 H 13.964749 12.175439 11.879898 5.842748 3.485805 40 H 12.536349 11.280543 10.549908 4.847004 3.489798 41 H 10.111875 8.807740 8.109989 2.452840 5.647805 42 H 3.932981 3.307990 2.067076 4.948508 12.105967 43 H 4.152434 2.771718 2.082207 5.045634 12.322203 11 12 13 14 15 11 C 0.000000 12 C 2.090218 0.000000 13 C 3.480547 2.540556 0.000000 14 C 4.074715 3.610280 1.516011 0.000000 15 C 4.747576 4.149780 2.688826 1.557839 0.000000 16 C 5.154821 5.064250 3.901891 2.591389 1.484006 17 C 5.914830 5.771397 4.994342 3.822628 2.455627 18 C 6.500833 5.923256 5.307844 4.364994 2.819239 19 C 5.947593 4.998016 4.494031 3.864206 2.422336 20 C 4.985261 3.935420 3.170751 2.667366 1.473849 21 C 5.513709 4.809218 2.595424 1.471481 1.575897 22 C 6.628212 6.181141 3.868420 2.619614 2.689069 23 C 8.498890 8.397302 6.063291 4.791943 4.901457 24 C 8.811505 8.385452 6.015400 4.834657 4.752207 25 C 10.215126 9.657593 7.286207 6.184809 5.989753 26 C 11.293774 10.881656 8.480120 7.339290 7.205013 27 C 12.587414 12.071892 9.675126 8.584138 8.379976 28 C 12.909438 12.178362 9.838516 8.842985 8.530136 29 C 11.985451 11.104998 8.836611 7.917962 7.538147 30 C 10.621065 9.802498 7.513388 6.550700 6.209823 31 C 14.306911 13.513924 11.193354 10.235323 9.887314 32 H 1.080465 3.134109 4.463128 4.897767 5.534116 33 H 3.148151 1.079812 2.882684 4.048493 4.422342 34 H 5.197015 5.466453 4.172889 2.768172 2.221924 35 H 7.569832 6.975514 6.336702 5.356794 3.801409 36 H 5.991708 4.921353 2.755253 2.181046 2.208159 37 H 9.261737 9.314321 7.003908 5.732269 5.878673 38 H 11.215657 10.999943 8.598372 7.404536 7.375960 39 H 13.434508 13.012087 10.598002 9.482230 9.316163 40 H 12.418883 11.381316 9.206842 8.390387 7.937221 41 H 9.950394 8.988147 6.784922 5.914538 5.505184 42 H 4.146209 2.668132 1.085621 2.172654 2.891857 43 H 3.888790 3.185659 1.093108 2.118660 3.547957 16 17 18 19 20 16 C 0.000000 17 C 1.343323 0.000000 18 C 2.413103 1.451609 0.000000 19 C 2.752239 2.363799 1.342786 0.000000 20 C 2.439467 2.729929 2.353790 1.327855 0.000000 21 C 2.641798 3.732170 4.056130 3.629014 2.647206 22 C 3.128083 4.169086 4.680688 4.601995 3.885857 23 C 4.789487 5.651239 6.378819 6.659745 6.161196 24 C 4.886637 5.633008 6.056215 6.215745 5.791017 25 C 6.141644 6.716584 6.951322 7.130829 6.851792 26 C 7.202903 7.755855 8.100801 8.398579 8.149508 27 C 8.410233 8.862895 9.074324 9.368339 9.207914 28 C 8.701665 9.065860 9.054170 9.247218 9.160833 29 C 7.853016 8.201072 8.047215 8.117749 8.033485 30 C 6.545800 6.992615 6.935709 6.982543 6.800502 31 C 10.063986 10.357788 10.262619 10.458104 10.438669 32 H 5.712787 6.411471 7.125190 6.717249 5.849971 33 H 5.501839 6.107107 6.005815 4.909692 3.904473 34 H 1.081352 2.107125 3.397754 3.833153 3.426801 35 H 3.303066 2.190908 1.088068 2.158106 3.324611 36 H 3.480987 4.384588 4.370383 3.693429 2.720419 37 H 5.619792 6.430008 7.245637 7.629118 7.171674 38 H 7.244008 7.861635 8.389585 8.762297 8.460290 39 H 9.264787 9.713081 9.995574 10.353113 10.199289 40 H 8.351241 8.618944 8.287467 8.267894 8.250737 41 H 6.003761 6.435527 6.234752 6.138070 5.944376 42 H 4.296386 5.228216 5.243192 4.225583 2.928960 43 H 4.686781 5.880491 6.284771 5.519088 4.196753 21 22 23 24 25 21 C 0.000000 22 C 1.477046 0.000000 23 C 3.889340 2.423940 0.000000 24 C 3.614351 2.219550 1.365040 0.000000 25 C 4.861749 3.587653 2.539995 1.474553 0.000000 26 C 6.101142 4.727547 3.027467 2.508228 1.399011 27 C 7.280465 5.975415 4.409745 3.777501 2.419918 28 C 7.444173 6.306895 5.214651 4.270473 2.796056 29 C 6.473220 5.510305 4.953615 3.761500 2.419545 30 C 5.115096 4.126175 3.772184 2.483506 1.398196 31 C 8.819861 7.723216 6.625377 5.704670 4.230264 32 H 6.347011 7.349225 9.046405 9.483515 10.918827 33 H 5.015140 6.460650 8.787150 8.611179 9.787368 34 H 2.969345 3.106588 4.355209 4.750537 6.094884 35 H 4.872100 5.304970 6.763019 6.353707 7.066979 36 H 1.084811 2.121733 4.471285 3.898208 4.925461 37 H 4.931524 3.482376 1.079442 2.207511 2.944377 38 H 6.306154 4.853343 2.728528 2.737258 2.159616 39 H 8.227150 6.870689 5.069885 4.651775 3.402523 40 H 6.926550 6.141973 5.894531 4.628807 3.402164 41 H 4.449780 3.720373 4.034874 2.670402 2.141864 42 H 2.762476 4.151037 6.480952 6.204915 7.343272 43 H 3.050083 4.060177 6.027358 6.060136 7.321791 26 27 28 29 30 26 C 0.000000 27 C 1.383423 0.000000 28 C 2.406658 1.398066 0.000000 29 C 2.781597 2.418979 1.397123 0.000000 30 C 2.407762 2.782400 2.407135 1.384387 0.000000 31 C 3.717891 2.452975 1.434209 2.453733 3.719423 32 H 11.931447 13.254778 13.655147 12.788667 11.412953 33 H 11.072277 12.192247 12.176072 11.026457 9.779471 34 H 7.014407 8.293519 8.754823 8.044969 6.719031 35 H 8.156627 9.016651 8.925011 7.945673 6.959450 36 H 6.254702 7.311624 7.287120 6.188122 4.900783 37 H 2.915493 4.251258 5.292079 5.314074 4.314457 38 H 1.083876 2.129283 3.382626 3.865397 3.396153 39 H 2.145396 1.083772 2.153468 3.400385 3.866164 40 H 3.865466 3.400470 2.152446 1.083877 2.146210 41 H 3.385131 3.864945 3.392007 2.145455 1.082608 42 H 8.619637 9.724794 9.733143 8.628469 7.366163 43 H 8.440452 9.640517 9.865621 8.933782 7.626621 31 32 33 34 35 31 C 0.000000 32 H 15.067462 0.000000 33 H 13.462912 4.162964 0.000000 34 H 10.147820 5.618328 6.057152 0.000000 35 H 10.048739 8.167155 7.001866 4.187642 0.000000 36 H 8.600690 6.920533 4.898741 3.977934 5.115427 37 H 6.632189 9.728897 9.760085 5.058984 7.574158 38 H 4.580395 11.774343 11.291253 6.895870 8.501144 39 H 2.671856 14.059303 13.173420 9.068575 9.916087 40 H 2.673098 13.270854 11.202185 8.661717 8.128111 41 H 4.596451 10.793923 8.890928 6.322567 6.305144 42 H 11.033829 5.196319 2.576741 4.781491 6.216648 43 H 11.217426 4.791262 3.555934 4.774795 7.293788 36 37 38 39 40 36 H 0.000000 37 H 5.543069 0.000000 38 H 6.618608 2.248737 0.000000 39 H 8.315312 4.700150 2.453097 0.000000 40 H 6.497775 6.335655 4.949243 4.294469 0.000000 41 H 4.082424 4.785090 4.287479 4.948716 2.478484 42 H 2.504615 7.485670 8.869250 10.700502 8.876084 43 H 3.183007 6.904760 8.503620 10.522407 9.350108 41 42 43 41 H 0.000000 42 H 6.530153 0.000000 43 H 6.976373 1.777151 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180464 0.0636622 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.0525074506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.004553 -0.002424 0.001630 Rot= 1.000000 0.000050 0.000010 -0.000156 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3191 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2735 1271. Error on total polarization charges = 0.00615 SCF Done: E(RCAM-B3LYP) = -1754.11061665 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000205493 0.000010928 0.000091723 2 9 0.000038402 0.000028273 0.000009470 3 9 0.000159900 -0.000049229 0.000016102 4 8 -0.000005723 0.000102520 0.000262147 5 1 0.000003052 0.000060468 -0.000198509 6 7 -0.000145435 -0.000096671 0.000190220 7 7 0.000016192 0.000108800 -0.000161561 8 7 -0.000019871 0.000100846 0.000144370 9 7 0.000037842 -0.000066976 -0.000055182 10 7 0.000174113 -0.000223334 -0.000575277 11 6 0.000050420 -0.000155510 -0.000215488 12 6 0.000094318 0.000030201 -0.000001735 13 6 0.000008393 0.000050599 -0.000066876 14 6 -0.000039538 -0.000253546 0.000109215 15 6 -0.000113031 0.000379159 -0.000228359 16 6 0.000193333 -0.000145805 0.000050661 17 6 -0.000131897 0.000211257 0.000008567 18 6 -0.000004551 -0.000446993 0.000039686 19 6 0.000106741 0.000513254 -0.000060441 20 6 -0.000183827 -0.000410244 0.000082962 21 6 0.000070338 -0.000142436 0.000047452 22 6 -0.000143488 0.000104080 -0.000053051 23 6 -0.000158897 0.000029133 -0.000034874 24 6 0.000068234 -0.000041935 0.000046178 25 6 -0.000003117 -0.000045760 0.000014352 26 6 -0.000008802 0.000045849 0.000037925 27 6 0.000032881 -0.000016624 -0.000082476 28 6 0.000021657 0.000057327 0.000007724 29 6 -0.000008061 -0.000086375 -0.000055853 30 6 0.000008216 0.000053264 0.000024491 31 6 -0.000199466 0.000208671 0.000607394 32 1 -0.000005643 -0.000016557 -0.000021665 33 1 -0.000005203 0.000030209 0.000005009 34 1 -0.000028316 0.000006312 0.000024451 35 1 -0.000043501 0.000028170 -0.000048724 36 1 0.000020253 0.000001896 -0.000018232 37 1 -0.000031687 -0.000006174 0.000020581 38 1 -0.000010620 -0.000024812 -0.000015060 39 1 -0.000010533 -0.000005824 0.000016772 40 1 0.000003930 0.000021674 0.000010161 41 1 0.000003900 -0.000000785 -0.000005753 42 1 -0.000021091 0.000052901 -0.000003537 43 1 0.000004691 -0.000000203 0.000035041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607394 RMS 0.000140532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640666 RMS 0.000076049 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.18D-06 DEPred=-8.24D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 3.9290D-01 6.2831D-02 Trust test= 9.93D-01 RLast= 2.09D-02 DXMaxT set to 2.34D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00649 0.01042 0.01076 0.01105 0.01182 Eigenvalues --- 0.01447 0.01585 0.01632 0.01636 0.01646 Eigenvalues --- 0.01713 0.01802 0.01828 0.01876 0.01984 Eigenvalues --- 0.02100 0.02115 0.02123 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02226 0.02229 0.02235 Eigenvalues --- 0.02240 0.02269 0.02391 0.02406 0.02494 Eigenvalues --- 0.02523 0.02558 0.02567 0.02612 0.02701 Eigenvalues --- 0.02880 0.02936 0.04538 0.05236 0.05583 Eigenvalues --- 0.06492 0.09164 0.09248 0.11254 0.12585 Eigenvalues --- 0.13387 0.15738 0.15934 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16382 0.17571 0.18024 0.20232 0.20594 Eigenvalues --- 0.21992 0.22520 0.22917 0.23161 0.23366 Eigenvalues --- 0.23561 0.23907 0.24090 0.24450 0.24547 Eigenvalues --- 0.24836 0.24976 0.24994 0.25000 0.25000 Eigenvalues --- 0.26951 0.29689 0.30241 0.30405 0.30932 Eigenvalues --- 0.32210 0.33246 0.33636 0.34384 0.34878 Eigenvalues --- 0.34979 0.35222 0.35306 0.35359 0.35413 Eigenvalues --- 0.35458 0.35474 0.35601 0.35663 0.35790 Eigenvalues --- 0.35898 0.35984 0.35991 0.36494 0.40346 Eigenvalues --- 0.42112 0.42722 0.43188 0.45985 0.46062 Eigenvalues --- 0.47039 0.47799 0.48008 0.48382 0.49102 Eigenvalues --- 0.49996 0.51025 0.51983 0.52049 0.53943 Eigenvalues --- 0.55044 0.55423 0.56789 0.58772 0.60207 Eigenvalues --- 0.62550 0.64887 1.24928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.17348914D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82365 -0.08977 -0.22513 -0.50876 Iteration 1 RMS(Cart)= 0.00631144 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 -0.00003 -0.00017 -0.00012 -0.00028 3.29597 R2 3.24229 0.00001 -0.00002 0.00007 0.00005 3.24234 R3 2.53757 -0.00005 0.00075 -0.00033 0.00042 2.53799 R4 2.55935 0.00013 -0.00047 0.00050 0.00003 2.55938 R5 1.85392 0.00017 0.00014 0.00024 0.00038 1.85429 R6 2.60888 -0.00016 -0.00062 -0.00028 -0.00090 2.60798 R7 2.55690 -0.00008 -0.00021 -0.00000 -0.00021 2.55669 R8 2.49371 0.00005 -0.00003 0.00034 0.00031 2.49402 R9 2.56056 0.00015 -0.00105 0.00105 -0.00000 2.56056 R10 2.49335 0.00001 0.00025 -0.00011 0.00014 2.49349 R11 2.53401 -0.00001 -0.00010 -0.00015 -0.00025 2.53376 R12 2.74616 0.00006 0.00013 -0.00022 -0.00009 2.74606 R13 2.45430 -0.00006 0.00018 -0.00020 -0.00002 2.45429 R14 2.60259 0.00004 -0.00069 0.00047 -0.00022 2.60236 R15 2.18718 -0.00064 -0.00084 -0.00031 -0.00114 2.18604 R16 2.04178 0.00003 -0.00006 0.00021 0.00015 2.04193 R17 2.04055 0.00003 0.00003 0.00012 0.00016 2.04071 R18 2.86485 0.00003 -0.00007 -0.00021 -0.00028 2.86456 R19 2.05153 0.00004 0.00006 -0.00006 -0.00000 2.05152 R20 2.06567 0.00002 0.00026 -0.00002 0.00025 2.06592 R21 2.94389 -0.00006 0.00237 -0.00049 0.00188 2.94577 R22 2.78070 -0.00002 -0.00048 -0.00019 -0.00068 2.78002 R23 2.80437 -0.00011 -0.00081 -0.00029 -0.00110 2.80327 R24 2.78517 -0.00023 -0.00134 -0.00006 -0.00139 2.78378 R25 2.97801 0.00012 0.00137 0.00051 0.00187 2.97989 R26 2.53851 0.00008 -0.00000 0.00019 0.00019 2.53870 R27 2.04346 0.00000 -0.00005 0.00006 0.00001 2.04347 R28 2.74314 -0.00015 -0.00124 -0.00029 -0.00153 2.74161 R29 2.53750 0.00019 0.00138 0.00003 0.00140 2.53890 R30 2.05615 0.00004 0.00007 0.00013 0.00021 2.05636 R31 2.50928 0.00016 0.00145 -0.00011 0.00134 2.51063 R32 2.79121 0.00000 -0.00007 0.00007 -0.00001 2.79121 R33 2.05000 0.00001 0.00012 -0.00002 0.00010 2.05010 R34 2.57955 -0.00002 0.00018 -0.00014 0.00004 2.57959 R35 2.03985 0.00003 0.00000 0.00014 0.00014 2.03999 R36 2.78650 -0.00002 0.00014 -0.00015 -0.00001 2.78649 R37 2.64375 -0.00002 -0.00003 -0.00006 -0.00009 2.64366 R38 2.64221 0.00002 -0.00046 0.00024 -0.00022 2.64198 R39 2.61429 -0.00005 0.00037 -0.00031 0.00006 2.61435 R40 2.04823 0.00003 0.00006 0.00010 0.00016 2.04839 R41 2.64196 0.00002 -0.00017 0.00013 -0.00004 2.64192 R42 2.04803 0.00002 0.00000 0.00007 0.00008 2.04811 R43 2.64018 -0.00000 -0.00007 0.00001 -0.00006 2.64012 R44 2.71026 0.00003 -0.00006 0.00013 0.00007 2.71033 R45 2.61611 -0.00004 0.00046 -0.00030 0.00017 2.61628 R46 2.04823 0.00002 -0.00006 0.00011 0.00006 2.04829 R47 2.04583 0.00001 0.00015 -0.00004 0.00011 2.04594 A1 1.55227 0.00006 -0.00081 0.00080 -0.00001 1.55226 A2 1.87187 -0.00016 0.00039 -0.00124 -0.00085 1.87102 A3 1.79584 0.00019 -0.00196 0.00262 0.00067 1.79651 A4 1.79469 0.00016 -0.00140 0.00200 0.00060 1.79529 A5 1.90684 -0.00011 0.00048 -0.00060 -0.00012 1.90672 A6 2.09402 0.00013 0.00044 0.00027 0.00071 2.09472 A7 2.28218 -0.00002 -0.00092 0.00034 -0.00058 2.28160 A8 1.95560 0.00003 -0.00024 0.00036 0.00012 1.95571 A9 1.99995 -0.00019 0.00199 -0.00281 -0.00082 1.99913 A10 2.15783 0.00009 -0.00111 0.00144 0.00033 2.15816 A11 2.12540 0.00010 -0.00088 0.00137 0.00049 2.12589 A12 1.92741 -0.00004 0.00088 -0.00119 -0.00031 1.92709 A13 2.21087 0.00002 -0.00097 0.00088 -0.00009 2.21077 A14 2.14490 0.00002 0.00010 0.00030 0.00040 2.14529 A15 1.93323 0.00009 0.00081 -0.00143 -0.00062 1.93260 A16 1.88742 -0.00004 -0.00067 0.00069 0.00002 1.88744 A17 1.90060 0.00000 -0.00002 0.00033 0.00031 1.90091 A18 1.95821 -0.00005 -0.00086 0.00042 -0.00044 1.95777 A19 1.87588 -0.00002 0.00068 -0.00017 0.00051 1.87639 A20 1.90781 0.00002 0.00009 0.00017 0.00026 1.90807 A21 1.96998 0.00010 0.00071 -0.00040 0.00031 1.97029 A22 2.01123 0.00003 0.00106 -0.00135 -0.00029 2.01094 A23 2.00251 -0.00004 -0.00010 0.00142 0.00132 2.00383 A24 2.12970 -0.00017 -0.00160 0.00013 -0.00148 2.12823 A25 2.10527 -0.00004 -0.00053 0.00032 -0.00021 2.10506 A26 2.03889 0.00001 -0.00051 -0.00029 -0.00080 2.03810 A27 2.15059 -0.00009 0.00014 -0.00043 -0.00029 2.15030 A28 1.93948 0.00008 0.00088 0.00017 0.00104 1.94052 A29 2.08325 -0.00004 -0.00020 -0.00047 -0.00067 2.08258 A30 2.10171 -0.00001 -0.00037 0.00093 0.00056 2.10228 A31 2.10305 -0.00008 -0.00084 -0.00020 -0.00105 2.10200 A32 2.08028 0.00006 0.00065 0.00017 0.00083 2.08111 A33 2.09978 0.00002 0.00019 0.00002 0.00022 2.10000 A34 2.11048 0.00000 -0.00093 0.00045 -0.00047 2.11001 A35 2.07354 -0.00003 -0.00037 -0.00003 -0.00040 2.07314 A36 2.08300 0.00003 0.00111 -0.00027 0.00084 2.08384 A37 2.01557 0.00015 0.00245 0.00044 0.00289 2.01846 A38 2.06884 -0.00008 -0.00093 -0.00007 -0.00099 2.06784 A39 2.17933 -0.00006 -0.00138 0.00024 -0.00114 2.17819 A40 2.15744 -0.00033 -0.00383 -0.00061 -0.00444 2.15300 A41 2.05996 -0.00021 -0.00096 0.00005 -0.00091 2.05906 A42 2.12492 0.00004 -0.00142 -0.00005 -0.00148 2.12345 A43 2.08710 0.00018 0.00267 0.00016 0.00283 2.08993 A44 2.18791 0.00005 0.00047 -0.00017 0.00030 2.18821 A45 2.02994 -0.00005 0.00005 -0.00002 0.00004 2.02998 A46 2.15458 0.00008 -0.00073 -0.00016 -0.00089 2.15369 A47 1.93431 -0.00008 -0.00123 0.00033 -0.00090 1.93341 A48 1.93559 0.00002 0.00035 0.00016 0.00051 1.93610 A49 1.98939 -0.00004 0.00072 -0.00074 -0.00003 1.98936 A50 2.19626 -0.00002 -0.00004 0.00012 0.00008 2.19634 A51 2.09733 0.00006 -0.00068 0.00059 -0.00009 2.09724 A52 1.93488 -0.00006 0.00074 -0.00077 -0.00003 1.93486 A53 2.10119 0.00005 -0.00095 0.00075 -0.00020 2.10099 A54 2.24711 0.00001 0.00021 0.00000 0.00021 2.24733 A55 1.99258 0.00001 -0.00039 0.00029 -0.00010 1.99248 A56 2.07676 0.00001 -0.00011 0.00011 0.00000 2.07676 A57 2.21385 -0.00002 0.00051 -0.00041 0.00010 2.21394 A58 2.12169 -0.00001 0.00031 -0.00022 0.00008 2.12178 A59 2.08792 -0.00000 -0.00010 0.00006 -0.00005 2.08787 A60 2.07357 0.00001 -0.00020 0.00017 -0.00004 2.07354 A61 2.10922 -0.00000 0.00014 -0.00010 0.00004 2.10926 A62 2.10033 -0.00001 -0.00011 0.00000 -0.00011 2.10023 A63 2.07363 0.00001 -0.00003 0.00010 0.00007 2.07370 A64 2.09125 0.00001 0.00004 0.00006 0.00010 2.09135 A65 2.10018 -0.00000 0.00018 -0.00007 0.00010 2.10028 A66 2.09176 -0.00001 -0.00022 0.00002 -0.00021 2.09156 A67 2.09193 -0.00003 -0.00019 -0.00004 -0.00023 2.09170 A68 2.09452 -0.00000 0.00012 -0.00005 0.00006 2.09458 A69 2.09674 0.00003 0.00007 0.00010 0.00017 2.09691 A70 2.09191 0.00002 0.00005 0.00010 0.00016 2.09206 A71 2.09134 -0.00002 -0.00014 -0.00004 -0.00017 2.09116 A72 2.09994 -0.00001 0.00009 -0.00007 0.00002 2.09996 A73 2.10849 -0.00002 0.00016 -0.00019 -0.00003 2.10846 A74 2.07425 0.00001 -0.00016 0.00013 -0.00004 2.07422 A75 2.10044 0.00001 0.00000 0.00006 0.00006 2.10050 A76 3.14035 0.00006 -0.00053 0.00407 0.00354 3.14389 A77 3.14180 0.00001 -0.00012 0.00084 0.00071 3.14251 D1 0.00959 0.00010 -0.00062 0.00393 0.00331 0.01290 D2 3.12917 0.00006 -0.00087 0.00244 0.00156 3.13073 D3 -0.00872 -0.00010 0.00098 -0.00432 -0.00334 -0.01206 D4 3.13608 -0.00003 0.00016 -0.00142 -0.00126 3.13482 D5 -0.80079 -0.00001 -0.00350 -0.00028 -0.00378 -0.80457 D6 1.75821 -0.00011 -0.00383 -0.00265 -0.00647 1.75173 D7 2.97922 -0.00003 -0.00339 -0.00220 -0.00559 2.97363 D8 -0.00923 0.00004 -0.00032 0.00180 0.00148 -0.00775 D9 3.13351 0.00000 -0.00038 0.00063 0.00025 3.13375 D10 0.00928 -0.00003 0.00072 -0.00207 -0.00135 0.00794 D11 -3.12644 -0.00001 -0.00031 0.00046 0.00014 -3.12629 D12 0.00087 0.00002 0.00065 -0.00059 0.00006 0.00093 D13 3.12579 0.00002 0.00044 -0.00003 0.00040 3.12620 D14 0.00530 -0.00004 -0.00020 -0.00078 -0.00097 0.00432 D15 -3.13741 0.00000 -0.00014 0.00037 0.00023 -3.13718 D16 -0.00675 0.00001 -0.00091 0.00177 0.00086 -0.00589 D17 3.12924 -0.00001 0.00007 -0.00064 -0.00057 3.12867 D18 -3.12928 -0.00000 -0.00068 0.00114 0.00045 -3.12883 D19 0.00670 -0.00002 0.00030 -0.00128 -0.00097 0.00573 D20 -0.88449 -0.00003 0.00478 -0.00074 0.00404 -0.88045 D21 -3.03695 0.00000 0.00578 -0.00080 0.00498 -3.03197 D22 1.17485 -0.00000 0.00606 -0.00158 0.00448 1.17933 D23 2.23633 -0.00002 0.00453 -0.00005 0.00448 2.24081 D24 0.08387 0.00001 0.00553 -0.00012 0.00541 0.08928 D25 -1.98751 0.00001 0.00581 -0.00089 0.00492 -1.98260 D26 -0.00765 -0.00007 0.00008 -0.00238 -0.00230 -0.00996 D27 -3.12860 -0.00003 0.00031 -0.00098 -0.00067 -3.12927 D28 0.00069 -0.00001 0.00070 -0.00108 -0.00037 0.00032 D29 -3.13969 0.00001 0.00028 0.00043 0.00071 -3.13898 D30 1.13987 -0.00000 0.00032 -0.00128 -0.00097 1.13891 D31 -1.37436 0.00002 -0.00041 0.00184 0.00143 -1.37293 D32 -2.68194 0.00003 0.00042 0.00118 0.00160 -2.68034 D33 -3.03225 -0.00002 -0.00056 -0.00112 -0.00168 -3.03393 D34 0.73671 0.00000 -0.00129 0.00200 0.00072 0.73742 D35 -0.57088 0.00001 -0.00045 0.00134 0.00088 -0.56999 D36 -0.93447 -0.00004 -0.00052 -0.00077 -0.00129 -0.93576 D37 2.83448 -0.00002 -0.00125 0.00235 0.00110 2.83558 D38 1.52690 -0.00001 -0.00042 0.00169 0.00127 1.52817 D39 -0.04710 0.00002 -0.00028 0.00279 0.00251 -0.04458 D40 -2.56856 -0.00001 -0.00147 0.00373 0.00226 -2.56630 D41 2.45359 0.00002 0.00032 -0.00007 0.00025 2.45384 D42 -0.06787 -0.00001 -0.00087 0.00087 -0.00001 -0.06788 D43 0.09848 -0.00001 -0.00199 0.00174 -0.00025 0.09823 D44 2.66430 0.00001 -0.00012 0.00175 0.00164 2.66593 D45 -2.35114 -0.00010 -0.00238 -0.00010 -0.00248 -2.35362 D46 0.21468 -0.00007 -0.00051 -0.00009 -0.00060 0.21408 D47 -2.88254 0.00003 0.00215 0.00090 0.00305 -2.87948 D48 0.27165 0.00003 0.00227 0.00144 0.00371 0.27536 D49 -0.28919 0.00000 0.00303 -0.00012 0.00291 -0.28628 D50 2.86500 0.00000 0.00314 0.00043 0.00357 2.86857 D51 2.27919 0.00006 0.00341 0.00124 0.00465 2.28385 D52 -0.84980 0.00006 0.00353 0.00178 0.00531 -0.84449 D53 0.08889 -0.00000 -0.00332 -0.00197 -0.00529 0.08360 D54 3.07307 0.00003 -0.00143 -0.00086 -0.00228 3.07079 D55 -2.46315 -0.00001 -0.00404 -0.00095 -0.00499 -2.46814 D56 0.52103 0.00002 -0.00215 0.00017 -0.00198 0.51905 D57 1.25855 -0.00006 -0.00450 -0.00179 -0.00630 1.25225 D58 -2.04045 -0.00003 -0.00261 -0.00068 -0.00329 -2.04374 D59 -0.19647 0.00001 -0.00203 0.00014 -0.00188 -0.19835 D60 -2.55501 -0.00001 -0.00012 -0.00037 -0.00049 -2.55550 D61 2.31821 0.00010 -0.00119 0.00132 0.00013 2.31834 D62 -0.04033 0.00008 0.00072 0.00081 0.00152 -0.03881 D63 3.13709 -0.00000 0.00128 -0.00110 0.00018 3.13726 D64 -0.19897 0.00003 0.00012 -0.00022 -0.00010 -0.19907 D65 -0.01724 -0.00000 0.00117 -0.00165 -0.00049 -0.01773 D66 2.92988 0.00003 0.00001 -0.00077 -0.00076 2.92912 D67 -2.83060 0.00002 -0.00436 0.00173 -0.00264 -2.83324 D68 0.51124 -0.00002 -0.00493 -0.00143 -0.00636 0.50488 D69 0.50133 -0.00001 -0.00316 0.00081 -0.00236 0.49897 D70 -2.44002 -0.00005 -0.00373 -0.00235 -0.00608 -2.44610 D71 -0.27344 -0.00001 0.00393 -0.00088 0.00305 -0.27039 D72 2.65353 0.00005 0.00463 0.00248 0.00710 2.66063 D73 2.72937 0.00002 0.00097 0.00157 0.00254 2.73191 D74 -0.24877 0.00001 -0.00106 0.00040 -0.00066 -0.24942 D75 -0.12909 0.00004 0.00482 0.00253 0.00734 -0.12175 D76 2.98923 0.00000 0.00457 0.00093 0.00550 2.99474 D77 1.20419 0.00005 0.00562 0.00198 0.00761 1.21179 D78 -1.96067 0.00001 0.00538 0.00039 0.00577 -1.95491 D79 -2.72094 0.00004 0.00312 0.00256 0.00568 -2.71526 D80 0.39739 -0.00000 0.00287 0.00096 0.00384 0.40122 D81 0.00655 0.00008 -0.00116 0.00402 0.00286 0.00941 D82 -3.13637 0.00006 -0.00070 0.00237 0.00168 -3.13470 D83 -3.13859 0.00001 -0.00026 0.00081 0.00055 -3.13803 D84 0.00168 -0.00001 0.00020 -0.00083 -0.00063 0.00105 D85 -3.09828 -0.00002 -0.00082 -0.00164 -0.00246 -3.10074 D86 0.04335 -0.00002 -0.00086 -0.00145 -0.00231 0.04105 D87 0.04470 0.00000 -0.00130 0.00008 -0.00123 0.04347 D88 -3.09686 0.00001 -0.00134 0.00027 -0.00107 -3.09793 D89 -3.13954 0.00000 -0.00010 0.00005 -0.00005 -3.13958 D90 0.00498 -0.00000 -0.00010 -0.00006 -0.00017 0.00482 D91 0.00202 -0.00000 -0.00006 -0.00014 -0.00020 0.00181 D92 -3.13665 -0.00000 -0.00006 -0.00025 -0.00032 -3.13697 D93 3.14015 -0.00000 0.00004 -0.00005 -0.00002 3.14013 D94 -0.00100 -0.00000 0.00018 -0.00016 0.00002 -0.00098 D95 -0.00140 0.00000 0.00000 0.00013 0.00014 -0.00127 D96 3.14063 0.00000 0.00014 0.00003 0.00017 3.14080 D97 -0.00128 0.00000 0.00006 0.00007 0.00013 -0.00115 D98 -3.14132 0.00000 0.00004 -0.00001 0.00002 -3.14130 D99 3.13743 0.00000 0.00006 0.00018 0.00024 3.13768 D100 -0.00261 0.00000 0.00004 0.00010 0.00014 -0.00248 D101 -0.00010 -0.00000 0.00001 0.00001 0.00002 -0.00008 D102 -3.14074 -0.00000 -0.00004 -0.00001 -0.00005 -3.14080 D103 3.13996 0.00000 0.00003 0.00009 0.00012 3.14008 D104 -0.00069 0.00000 -0.00001 0.00006 0.00005 -0.00064 D105 0.00070 -0.00000 -0.00007 -0.00002 -0.00008 0.00062 D106 -3.14149 -0.00000 -0.00004 -0.00002 -0.00006 -3.14155 D107 3.14134 -0.00000 -0.00002 0.00001 -0.00001 3.14133 D108 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D109 0.00006 0.00000 0.00006 -0.00006 0.00001 0.00007 D110 3.14121 0.00000 -0.00008 0.00005 -0.00003 3.14117 D111 -3.14093 -0.00000 0.00004 -0.00006 -0.00002 -3.14095 D112 0.00021 0.00000 -0.00010 0.00005 -0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.000641 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.030161 0.000006 NO RMS Displacement 0.006311 0.000004 NO Predicted change in Energy=-5.849119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675425 5.297181 7.288590 2 9 0 -1.139532 7.907467 3.757919 3 9 0 3.815396 9.713242 3.888831 4 8 0 3.132958 5.687045 4.874387 5 1 0 3.391272 5.429917 3.963337 6 7 0 5.364298 7.364148 0.983779 7 7 0 4.541207 5.973208 2.546571 8 7 0 5.013815 7.103883 3.124685 9 7 0 2.004364 7.549307 8.467558 10 7 0 -0.396607 9.355863 15.459831 11 6 0 4.771850 6.180550 1.264040 12 6 0 5.494697 7.918428 2.174402 13 6 0 4.924168 7.276245 4.564793 14 6 0 3.515110 7.001295 5.051407 15 6 0 2.372154 8.050970 4.903749 16 6 0 1.031878 7.532265 4.536119 17 6 0 0.075483 8.367784 4.097943 18 6 0 0.270928 9.800212 4.219466 19 6 0 1.547827 10.217238 4.193190 20 6 0 2.585241 9.405091 4.364292 21 6 0 3.011617 7.630145 6.282361 22 6 0 2.260246 6.939218 7.349938 23 6 0 1.041119 5.497790 8.870137 24 6 0 1.311211 6.747928 9.347199 25 6 0 0.937418 7.290960 10.666170 26 6 0 0.275782 6.509313 11.619251 27 6 0 -0.070076 7.034732 12.851428 28 6 0 0.244369 8.362919 13.154028 29 6 0 0.906289 9.152942 12.210845 30 6 0 1.247322 8.617530 10.980479 31 6 0 -0.111448 8.911401 14.430595 32 1 0 4.502558 5.452814 0.512073 33 1 0 5.915981 8.888800 2.391361 34 1 0 0.828960 6.474871 4.636522 35 1 0 -0.578127 10.417217 4.506764 36 1 0 3.611610 8.436641 6.690413 37 1 0 0.515153 4.688754 9.354053 38 1 0 0.027316 5.476546 11.403322 39 1 0 -0.582318 6.421561 13.583740 40 1 0 1.149877 10.182615 12.445988 41 1 0 1.760018 9.222803 10.243627 42 1 0 5.251749 8.282807 4.805816 43 1 0 5.586442 6.554349 5.050003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215670 0.000000 3 F 5.969878 5.275346 0.000000 4 O 2.846889 4.942768 4.200870 0.000000 5 H 3.744203 5.168040 4.304917 0.981251 0.000000 6 N 7.591495 7.091605 4.044338 4.788360 4.063478 7 N 5.581798 6.122052 4.039346 2.735650 1.903876 8 N 5.634459 6.237821 2.971344 2.933686 2.477528 9 N 2.563248 5.673893 5.378401 4.201502 5.167526 10 N 9.356035 11.814590 12.318958 11.746049 12.725189 11 C 6.831061 6.644254 4.503804 3.995513 3.123404 12 C 6.900196 6.820604 2.996778 4.224548 3.717173 13 C 4.678686 6.149630 2.761387 2.414506 2.473954 14 C 3.360571 4.915277 2.965875 1.380084 1.915323 15 C 3.708943 3.696682 2.424078 2.483512 2.965281 16 C 3.603589 2.336962 3.594944 2.816701 3.211649 17 C 4.708360 1.343045 3.980068 4.139732 4.432114 18 C 5.627560 2.405183 3.560918 5.053542 5.376023 19 C 5.814185 3.570210 2.342759 4.847610 5.135130 20 C 5.123887 4.060111 1.354364 3.792632 4.075838 21 C 2.870650 4.866390 3.273277 2.402655 3.219163 22 C 1.744152 5.039702 4.700315 2.908250 3.876374 23 C 1.715773 6.057768 7.090844 4.514158 5.441002 24 C 2.544639 6.212143 6.697598 4.944722 5.920285 25 C 3.990971 7.240009 7.751292 6.398256 7.376506 26 C 4.709871 8.109161 9.085892 7.371076 8.335729 27 C 6.083669 9.197680 10.129140 8.701085 9.672359 28 C 6.771265 9.508391 10.020953 9.168244 10.147625 29 C 6.299766 8.785702 8.833616 8.413924 9.383893 30 C 4.983777 7.639806 7.621487 7.030485 7.999854 31 C 8.201447 10.768976 11.277936 10.594515 11.573817 32 H 7.344255 6.956581 5.479592 4.578259 3.625838 33 H 7.407084 7.253328 2.708243 4.915473 4.561703 34 H 3.022734 2.588289 4.468209 2.446560 2.847902 35 H 6.247545 2.678579 4.492267 6.023440 6.397233 36 H 3.736689 5.608289 3.085466 3.329765 4.065203 37 H 2.445925 6.664444 8.124391 5.283643 6.154770 38 H 4.436153 8.106978 9.421609 7.233002 8.165277 39 H 6.781633 9.953149 11.142994 9.497138 10.455856 40 H 7.123371 9.268238 8.974979 9.026179 9.978344 41 H 4.914256 7.225089 6.696905 6.573833 7.515917 42 H 5.279037 6.487484 2.224886 3.351412 3.508579 43 H 4.678440 6.981342 3.803095 2.608187 2.695173 6 7 8 9 10 6 N 0.000000 7 N 2.248225 0.000000 8 N 2.184961 1.354990 0.000000 9 N 8.205510 6.631571 6.148291 0.000000 10 N 15.707038 14.232942 13.656497 7.610532 0.000000 11 C 1.352940 1.319497 2.091193 7.837292 15.437488 12 C 1.319778 2.198075 1.340809 7.205726 14.603983 13 C 3.609031 2.432649 1.453154 4.881741 12.301924 14 C 4.482941 2.895521 2.443133 3.775282 11.365773 15 C 4.979038 3.818137 3.322712 3.617688 10.990889 16 C 5.605110 4.324853 4.246349 4.049967 11.166627 17 C 6.219073 5.299381 5.189585 4.846032 11.414538 18 C 6.507419 5.973258 5.564504 5.110544 11.268933 19 C 5.745076 5.448253 4.779932 5.059299 11.465600 20 C 4.828714 4.348302 3.567934 4.540720 11.489335 21 C 5.803520 4.363624 3.775800 2.407525 9.940827 22 C 7.095329 5.404469 5.045990 1.298752 8.869578 23 C 9.185195 7.243212 7.167431 2.301876 7.770190 24 C 9.314185 7.568461 7.249528 1.377112 6.861650 25 C 10.646658 8.980626 8.574731 2.457440 5.387266 26 C 11.821041 10.039660 9.744748 3.742025 4.827527 27 C 13.056878 11.339350 10.975440 4.877132 3.506856 28 C 13.241080 11.691522 11.176785 5.071741 2.591045 29 C 12.211497 10.803774 10.179819 4.217774 3.506369 30 C 10.883679 9.432545 8.842573 2.833546 4.828274 31 C 14.601186 13.096190 12.544283 6.472231 1.156802 32 H 2.149023 2.100354 3.132595 8.598022 16.207130 33 H 2.147139 3.227192 2.130163 7.349500 14.520737 34 H 5.890895 4.289561 4.493808 4.148833 11.267038 35 H 7.552818 7.056851 6.645158 5.530105 11.005867 36 H 6.065297 4.909590 4.056703 2.555161 9.685736 37 H 10.036604 8.012536 8.054553 3.344605 7.739105 38 H 11.858048 9.953086 9.800471 4.101679 5.628861 39 H 13.964589 12.176643 11.881671 5.842778 3.487740 40 H 12.533449 11.279126 10.549659 4.846892 3.486887 41 H 10.108918 8.805654 8.109029 2.452492 5.646019 42 H 3.932502 3.308067 2.067046 4.948928 12.106338 43 H 4.152024 2.774421 2.082484 5.049842 12.329228 11 12 13 14 15 11 C 0.000000 12 C 2.090810 0.000000 13 C 3.481195 2.540053 0.000000 14 C 4.073963 3.610687 1.515862 0.000000 15 C 4.743890 4.149359 2.688469 1.558835 0.000000 16 C 5.149857 5.063950 3.900807 2.591118 1.483424 17 C 5.905155 5.767999 4.991909 3.821965 2.454464 18 C 6.488050 5.917023 5.304932 4.364720 2.818376 19 C 5.938779 4.993778 4.493018 3.866397 2.424278 20 C 4.979005 3.933284 3.169033 2.667399 1.473113 21 C 5.512104 4.808755 2.594830 1.471123 1.576889 22 C 6.627359 6.181157 3.868734 2.619500 2.689304 23 C 8.499248 8.398018 6.064401 4.792061 4.901287 24 C 8.811095 8.385741 6.016975 4.834789 4.750554 25 C 10.214496 9.657776 7.288429 6.184978 5.986784 26 C 11.293941 10.882456 8.482986 7.339745 7.202045 27 C 12.587353 12.072552 9.678282 8.584580 8.376326 28 C 12.908627 12.178494 9.841562 8.843315 8.525954 29 C 11.983748 11.104400 8.838974 7.917896 7.533708 30 C 10.619339 9.801833 7.515269 6.550493 6.205875 31 C 14.306023 13.514034 11.196661 10.235701 9.882784 32 H 1.080542 3.134793 4.463988 4.896775 5.529543 33 H 3.148731 1.079895 2.882331 4.050025 4.424111 34 H 5.196791 5.469460 4.173496 2.768510 2.221924 35 H 7.555584 6.968719 6.335955 5.359080 3.802746 36 H 5.990127 4.920255 2.754558 2.180795 2.208430 37 H 9.262463 9.315258 7.005108 5.732394 5.878618 38 H 11.216562 11.001273 8.601370 7.405159 7.373627 39 H 13.435037 13.013214 10.601570 9.482917 9.312686 40 H 12.416568 11.380223 9.208990 8.390169 7.932417 41 H 9.947834 8.986746 6.786022 5.913931 5.501109 42 H 4.146561 2.667609 1.085620 2.172212 2.890572 43 H 3.890604 3.184056 1.093238 2.119005 3.548649 16 17 18 19 20 16 C 0.000000 17 C 1.343421 0.000000 18 C 2.413068 1.450799 0.000000 19 C 2.755518 2.365872 1.343529 0.000000 20 C 2.439250 2.728706 2.352263 1.328566 0.000000 21 C 2.641649 3.733186 4.059077 3.633231 2.647870 22 C 3.127006 4.170067 4.684285 4.606301 3.885901 23 C 4.787785 5.651828 6.382223 6.663616 6.160678 24 C 4.882592 5.630776 6.057414 6.217387 5.789043 25 C 6.135526 6.711489 6.949860 7.129879 6.848250 26 C 7.196448 7.750104 8.098572 8.397213 8.145769 27 C 8.402751 8.855604 9.070554 9.365418 9.203303 28 C 8.693591 9.057662 9.049471 9.243058 9.155614 29 C 7.844985 8.193040 8.042685 8.113390 8.028129 30 C 6.538654 6.986049 6.932776 6.979732 6.795896 31 C 10.055340 10.348631 10.256869 10.452888 10.432943 32 H 5.706372 6.399570 7.109945 6.706772 5.842618 33 H 5.504057 6.106988 6.003271 4.908371 3.905489 34 H 1.081359 2.107347 3.397533 3.836485 3.427071 35 H 3.303925 2.189638 1.088177 2.158240 3.324394 36 H 3.480503 4.385184 4.373221 3.696735 2.720692 37 H 5.618278 6.430805 7.249181 7.633155 7.171248 38 H 7.238343 7.856853 8.388160 8.761970 8.457209 39 H 9.257362 9.705712 9.991644 10.350223 10.194758 40 H 8.342920 8.610331 8.282177 8.262460 8.244915 41 H 5.996979 6.429475 6.232279 6.135284 5.939764 42 H 4.294574 5.225135 5.239743 4.223313 2.926556 43 H 4.686625 5.879254 6.283320 5.519176 4.195728 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889265 2.423838 0.000000 24 C 3.614266 2.219529 1.365058 0.000000 25 C 4.861597 3.587616 2.540069 1.474547 0.000000 26 C 6.101102 4.727573 3.027631 2.508240 1.398963 27 C 7.280384 5.975443 4.409947 3.777544 2.419928 28 C 7.444087 6.306992 5.214931 4.270632 2.796221 29 C 6.472885 5.510190 4.953650 3.761452 2.419497 30 C 5.114682 4.125963 3.772114 2.483364 1.398077 31 C 8.819799 7.723350 6.625696 5.704865 4.230466 32 H 6.345069 7.348044 9.046591 9.482693 10.917631 33 H 5.015917 6.461637 8.788502 8.612254 9.788342 34 H 2.967731 3.102711 4.350079 4.743163 6.085591 35 H 4.879219 5.313800 6.772130 6.361060 7.071679 36 H 1.084866 2.122130 4.471630 3.898987 4.926514 37 H 4.931470 3.482300 1.079515 2.207703 2.944729 38 H 6.306210 4.853381 2.728603 2.737232 2.159578 39 H 8.227222 6.870839 5.070203 4.651908 3.402597 40 H 6.926144 6.141846 5.894585 4.628779 3.402141 41 H 4.449122 3.720003 4.034726 2.670209 2.141783 42 H 2.761222 4.150528 6.481083 6.205470 7.344451 43 H 3.050536 4.062192 6.030729 6.064731 7.327847 26 27 28 29 30 26 C 0.000000 27 C 1.383454 0.000000 28 C 2.406738 1.398043 0.000000 29 C 2.781420 2.418770 1.397093 0.000000 30 C 2.407592 2.782308 2.407293 1.384475 0.000000 31 C 3.718014 2.453031 1.434245 2.453858 3.719666 32 H 11.931103 13.254099 13.653568 12.786139 11.410500 33 H 11.073741 12.193583 12.176975 11.026742 9.779719 34 H 7.004691 8.282898 8.743820 8.034202 6.709083 35 H 8.160168 9.018467 8.925907 7.946996 6.962767 36 H 6.255860 7.312885 7.288489 6.189267 4.901760 37 H 2.915965 4.251793 5.292695 5.314435 4.314697 38 H 1.083959 2.129423 3.382785 3.865303 3.396025 39 H 2.145520 1.083813 2.153354 3.400181 3.866113 40 H 3.865318 3.400270 2.152338 1.083907 2.146323 41 H 3.385015 3.864910 3.392201 2.145620 1.082666 42 H 8.621393 9.726839 9.735138 8.629867 7.367085 43 H 8.447493 9.648275 9.873393 8.940591 7.632511 31 32 33 34 35 31 C 0.000000 32 H 15.065726 0.000000 33 H 13.463786 4.163591 0.000000 34 H 10.136316 5.617028 6.061813 0.000000 35 H 10.048268 8.149614 6.998887 4.187937 0.000000 36 H 8.602150 6.918735 4.898613 3.976198 5.122978 37 H 6.632846 9.729531 9.761577 5.054086 7.583321 38 H 4.580596 11.774874 11.293152 6.886862 8.505251 39 H 2.671738 14.059264 13.175147 9.057994 9.917499 40 H 2.673123 13.267622 11.202019 8.650902 8.128488 41 H 4.596744 10.790620 8.890537 6.313289 6.309132 42 H 11.036094 5.196766 2.576436 4.781041 6.215512 43 H 11.225735 4.793849 3.553398 4.776077 7.295119 36 37 38 39 40 36 H 0.000000 37 H 5.543436 0.000000 38 H 6.619731 2.249023 0.000000 39 H 8.316703 4.700779 2.453351 0.000000 40 H 6.498862 6.336043 4.949179 4.294241 0.000000 41 H 4.083108 4.785251 4.287376 4.948723 2.478691 42 H 2.503083 7.485921 8.871127 10.702921 8.877322 43 H 3.183383 6.908202 8.510593 10.530712 9.356710 41 42 43 41 H 0.000000 42 H 6.530357 0.000000 43 H 6.981109 1.777418 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184065 0.0636910 0.0615336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3931615147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.009714 -0.005535 0.004329 Rot= 1.000000 0.000108 0.000021 -0.000274 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2766 1322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1875 5. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062046 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000117747 0.000086758 -0.000084335 2 9 0.000142476 0.000075372 0.000024643 3 9 0.000164491 0.000033384 -0.000016911 4 8 -0.000068731 -0.000049663 0.000299430 5 1 0.000048427 -0.000025109 -0.000097125 6 7 0.000167981 0.000019405 0.000076900 7 7 0.000006238 -0.000127862 -0.000063934 8 7 0.000051730 0.000067910 0.000002833 9 7 -0.000011411 0.000039204 -0.000111190 10 7 -0.000271664 0.000230157 0.000776580 11 6 -0.000040747 0.000165573 0.000072854 12 6 -0.000095024 -0.000007593 -0.000315910 13 6 0.000123860 -0.000075147 -0.000022109 14 6 -0.000134956 0.000057536 0.000065048 15 6 0.000022479 0.000036764 -0.000001826 16 6 0.000137451 0.000006202 0.000043798 17 6 -0.000268194 -0.000060297 -0.000072460 18 6 -0.000002457 0.000013950 0.000017031 19 6 0.000066695 -0.000041449 -0.000079664 20 6 -0.000241287 0.000000436 0.000130559 21 6 0.000014206 -0.000088849 -0.000087762 22 6 0.000078374 0.000091638 0.000058616 23 6 0.000096735 -0.000147640 0.000084059 24 6 -0.000109330 -0.000031562 -0.000015739 25 6 -0.000038756 -0.000076181 -0.000009096 26 6 -0.000039794 -0.000048059 0.000066671 27 6 0.000008972 -0.000057638 -0.000074862 28 6 -0.000049584 -0.000107107 -0.000018778 29 6 0.000028990 -0.000007811 -0.000064932 30 6 0.000025451 0.000168523 0.000088471 31 6 0.000336078 -0.000115533 -0.000789043 32 1 0.000007695 0.000018947 0.000043331 33 1 -0.000019246 -0.000037381 0.000002668 34 1 -0.000001350 0.000022708 0.000037230 35 1 -0.000012484 -0.000019692 0.000015775 36 1 0.000018988 -0.000047872 -0.000021970 37 1 0.000022078 0.000029492 0.000023290 38 1 0.000001915 0.000025950 0.000009663 39 1 0.000000673 -0.000011713 -0.000017764 40 1 0.000005451 0.000007254 -0.000008611 41 1 -0.000017452 -0.000009809 0.000033465 42 1 0.000039762 -0.000029499 -0.000012200 43 1 -0.000076983 0.000026304 0.000013306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789043 RMS 0.000134119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846335 RMS 0.000079405 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-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= -3.81D-06 DEPred=-5.85D-06 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 3.9290D-01 9.5179D-02 Trust test= 6.51D-01 RLast= 3.17D-02 DXMaxT set to 2.34D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00446 0.01038 0.01077 0.01105 0.01163 Eigenvalues --- 0.01447 0.01580 0.01632 0.01640 0.01655 Eigenvalues --- 0.01761 0.01803 0.01842 0.01922 0.01980 Eigenvalues --- 0.02115 0.02123 0.02143 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02229 0.02235 0.02240 Eigenvalues --- 0.02246 0.02298 0.02392 0.02406 0.02489 Eigenvalues --- 0.02524 0.02555 0.02574 0.02604 0.02761 Eigenvalues --- 0.02907 0.03659 0.04555 0.05256 0.05606 Eigenvalues --- 0.06497 0.09152 0.09236 0.11203 0.12764 Eigenvalues --- 0.12995 0.15750 0.15962 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16030 Eigenvalues --- 0.16351 0.17459 0.17859 0.20312 0.20840 Eigenvalues --- 0.21998 0.22706 0.22944 0.23192 0.23451 Eigenvalues --- 0.23814 0.24008 0.24157 0.24469 0.24598 Eigenvalues --- 0.24918 0.24991 0.24997 0.25000 0.25650 Eigenvalues --- 0.27341 0.29595 0.30401 0.30514 0.30847 Eigenvalues --- 0.32277 0.33235 0.33621 0.34403 0.34889 Eigenvalues --- 0.34986 0.35243 0.35284 0.35365 0.35427 Eigenvalues --- 0.35465 0.35475 0.35591 0.35650 0.35795 Eigenvalues --- 0.35913 0.35992 0.36025 0.36479 0.40354 Eigenvalues --- 0.42122 0.42729 0.43125 0.45987 0.46116 Eigenvalues --- 0.47053 0.47896 0.48100 0.48624 0.49061 Eigenvalues --- 0.49973 0.51609 0.51683 0.52109 0.54330 Eigenvalues --- 0.54855 0.55536 0.57337 0.58719 0.60132 Eigenvalues --- 0.62533 0.64952 1.34224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.66452518D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64697 0.85719 -0.12034 -0.10124 -0.28258 Iteration 1 RMS(Cart)= 0.00133144 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00001 0.00000 -0.00002 -0.00002 3.29595 R2 3.24234 -0.00001 -0.00003 0.00000 -0.00003 3.24231 R3 2.53799 -0.00016 0.00029 -0.00033 -0.00003 2.53795 R4 2.55938 0.00016 -0.00028 0.00036 0.00008 2.55946 R5 1.85429 0.00011 -0.00006 0.00008 0.00001 1.85431 R6 2.60798 0.00005 -0.00005 0.00001 -0.00004 2.60794 R7 2.55669 -0.00003 -0.00004 0.00003 -0.00001 2.55667 R8 2.49402 -0.00019 -0.00010 0.00005 -0.00005 2.49397 R9 2.56056 0.00002 -0.00058 0.00059 0.00001 2.56057 R10 2.49349 -0.00002 0.00009 -0.00011 -0.00002 2.49347 R11 2.53376 0.00015 0.00001 0.00004 0.00005 2.53381 R12 2.74606 0.00017 0.00010 0.00011 0.00022 2.74628 R13 2.45429 -0.00005 0.00011 -0.00013 -0.00001 2.45427 R14 2.60236 0.00011 -0.00030 0.00042 0.00011 2.60248 R15 2.18604 0.00085 -0.00005 0.00044 0.00040 2.18644 R16 2.04193 -0.00005 -0.00008 0.00003 -0.00006 2.04187 R17 2.04071 -0.00004 -0.00003 -0.00002 -0.00005 2.04065 R18 2.86456 0.00022 0.00005 0.00023 0.00028 2.86484 R19 2.05152 -0.00002 0.00001 -0.00004 -0.00002 2.05150 R20 2.06592 -0.00006 0.00006 -0.00016 -0.00009 2.06583 R21 2.94577 0.00005 0.00072 -0.00047 0.00025 2.94602 R22 2.78002 -0.00009 -0.00005 -0.00015 -0.00021 2.77981 R23 2.80327 -0.00005 -0.00009 -0.00010 -0.00019 2.80308 R24 2.78378 -0.00003 -0.00027 0.00005 -0.00022 2.78356 R25 2.97989 -0.00008 0.00014 -0.00012 0.00002 2.97991 R26 2.53870 0.00008 -0.00007 0.00014 0.00007 2.53877 R27 2.04347 -0.00002 -0.00003 -0.00000 -0.00003 2.04344 R28 2.74161 -0.00001 -0.00019 0.00004 -0.00015 2.74146 R29 2.53890 0.00004 0.00030 -0.00012 0.00018 2.53909 R30 2.05636 0.00000 -0.00003 0.00004 0.00001 2.05636 R31 2.51063 -0.00003 0.00037 -0.00024 0.00013 2.51076 R32 2.79121 -0.00005 -0.00004 -0.00002 -0.00006 2.79115 R33 2.05010 -0.00003 0.00003 -0.00009 -0.00006 2.05004 R34 2.57959 0.00000 0.00009 -0.00008 0.00000 2.57959 R35 2.03999 -0.00002 -0.00005 0.00001 -0.00003 2.03995 R36 2.78649 -0.00001 0.00008 -0.00008 -0.00000 2.78649 R37 2.64366 0.00002 0.00001 0.00001 0.00003 2.64368 R38 2.64198 0.00012 -0.00018 0.00030 0.00012 2.64210 R39 2.61435 -0.00010 0.00018 -0.00028 -0.00009 2.61426 R40 2.04839 -0.00003 -0.00002 -0.00003 -0.00005 2.04834 R41 2.64192 0.00005 -0.00008 0.00014 0.00006 2.64197 R42 2.04811 -0.00001 -0.00003 0.00001 -0.00002 2.04809 R43 2.64012 0.00000 -0.00002 0.00002 0.00000 2.64013 R44 2.71033 0.00002 -0.00006 0.00008 0.00001 2.71035 R45 2.61628 -0.00012 0.00020 -0.00031 -0.00011 2.61617 R46 2.04829 0.00001 -0.00006 0.00005 -0.00001 2.04828 R47 2.04594 -0.00004 0.00004 -0.00010 -0.00005 2.04589 A1 1.55226 0.00004 -0.00044 0.00056 0.00012 1.55238 A2 1.87102 -0.00002 0.00055 -0.00077 -0.00021 1.87081 A3 1.79651 -0.00006 -0.00129 0.00119 -0.00010 1.79641 A4 1.79529 -0.00007 -0.00095 0.00090 -0.00005 1.79524 A5 1.90672 -0.00006 0.00030 -0.00035 -0.00005 1.90667 A6 2.09472 0.00006 0.00006 0.00003 0.00009 2.09481 A7 2.28160 0.00001 -0.00037 0.00033 -0.00004 2.28156 A8 1.95571 -0.00003 -0.00017 0.00013 -0.00004 1.95567 A9 1.99913 0.00012 0.00134 -0.00124 0.00011 1.99924 A10 2.15816 -0.00004 -0.00070 0.00071 0.00000 2.15816 A11 2.12589 -0.00008 -0.00064 0.00053 -0.00011 2.12578 A12 1.92709 0.00008 0.00058 -0.00050 0.00008 1.92717 A13 2.21077 -0.00003 -0.00049 0.00049 -0.00000 2.21077 A14 2.14529 -0.00005 -0.00008 0.00001 -0.00007 2.14522 A15 1.93260 0.00028 0.00063 -0.00011 0.00053 1.93313 A16 1.88744 -0.00014 -0.00045 0.00025 -0.00020 1.88725 A17 1.90091 -0.00001 -0.00004 0.00018 0.00014 1.90105 A18 1.95777 -0.00003 -0.00035 0.00031 -0.00004 1.95773 A19 1.87639 -0.00012 0.00025 -0.00054 -0.00030 1.87610 A20 1.90807 0.00003 -0.00004 -0.00009 -0.00013 1.90793 A21 1.97029 0.00003 0.00031 -0.00013 0.00018 1.97046 A22 2.01094 -0.00001 0.00066 -0.00043 0.00023 2.01117 A23 2.00383 -0.00011 -0.00048 -0.00005 -0.00053 2.00330 A24 2.12823 0.00002 -0.00033 0.00020 -0.00013 2.12810 A25 2.10506 0.00006 -0.00031 0.00044 0.00013 2.10519 A26 2.03810 -0.00004 -0.00002 -0.00015 -0.00017 2.03793 A27 2.15030 0.00006 0.00020 -0.00006 0.00015 2.15044 A28 1.94052 -0.00000 0.00013 0.00004 0.00016 1.94069 A29 2.08258 -0.00007 0.00007 -0.00019 -0.00011 2.08247 A30 2.10228 0.00007 -0.00035 0.00029 -0.00007 2.10221 A31 2.10200 0.00004 -0.00011 0.00017 0.00005 2.10206 A32 2.08111 -0.00003 0.00008 -0.00012 -0.00004 2.08107 A33 2.10000 -0.00001 0.00004 -0.00005 -0.00002 2.09998 A34 2.11001 0.00006 -0.00036 0.00039 0.00003 2.11004 A35 2.07314 0.00000 -0.00007 0.00002 -0.00005 2.07309 A36 2.08384 -0.00005 0.00034 -0.00030 0.00003 2.08387 A37 2.01846 0.00000 0.00040 -0.00012 0.00028 2.01874 A38 2.06784 -0.00002 -0.00017 -0.00001 -0.00018 2.06766 A39 2.17819 0.00002 -0.00038 0.00032 -0.00007 2.17812 A40 2.15300 0.00001 -0.00066 0.00032 -0.00034 2.15266 A41 2.05906 -0.00003 -0.00020 0.00000 -0.00020 2.05886 A42 2.12345 0.00002 -0.00034 0.00024 -0.00011 2.12334 A43 2.08993 0.00002 0.00055 -0.00017 0.00037 2.09030 A44 2.18821 -0.00008 0.00016 -0.00036 -0.00019 2.18801 A45 2.02998 0.00001 0.00001 -0.00011 -0.00010 2.02988 A46 2.15369 -0.00006 -0.00013 -0.00014 -0.00028 2.15342 A47 1.93341 -0.00000 -0.00037 0.00046 0.00008 1.93349 A48 1.93610 0.00006 0.00003 0.00023 0.00026 1.93636 A49 1.98936 0.00000 0.00040 -0.00044 -0.00004 1.98933 A50 2.19634 -0.00014 -0.00004 -0.00020 -0.00025 2.19609 A51 2.09724 0.00014 -0.00035 0.00063 0.00029 2.09753 A52 1.93486 -0.00005 0.00042 -0.00054 -0.00012 1.93473 A53 2.10099 0.00006 -0.00047 0.00057 0.00011 2.10110 A54 2.24733 -0.00001 0.00006 -0.00003 0.00002 2.24735 A55 1.99248 0.00004 -0.00018 0.00028 0.00011 1.99258 A56 2.07676 0.00002 -0.00006 0.00009 0.00004 2.07680 A57 2.21394 -0.00005 0.00024 -0.00038 -0.00014 2.21381 A58 2.12178 -0.00004 0.00014 -0.00024 -0.00011 2.12167 A59 2.08787 0.00002 -0.00004 0.00008 0.00004 2.08791 A60 2.07354 0.00002 -0.00010 0.00017 0.00007 2.07361 A61 2.10926 -0.00003 0.00006 -0.00012 -0.00006 2.10920 A62 2.10023 0.00002 -0.00002 0.00008 0.00006 2.10029 A63 2.07370 0.00001 -0.00004 0.00004 -0.00000 2.07369 A64 2.09135 -0.00000 -0.00001 -0.00001 -0.00003 2.09132 A65 2.10028 -0.00002 0.00006 -0.00013 -0.00007 2.10021 A66 2.09156 0.00002 -0.00005 0.00014 0.00010 2.09165 A67 2.09170 0.00004 -0.00002 0.00012 0.00011 2.09180 A68 2.09458 0.00003 0.00004 -0.00001 0.00003 2.09461 A69 2.09691 -0.00007 -0.00002 -0.00011 -0.00014 2.09677 A70 2.09206 -0.00002 -0.00003 -0.00004 -0.00007 2.09199 A71 2.09116 0.00002 -0.00001 0.00010 0.00009 2.09126 A72 2.09996 -0.00000 0.00004 -0.00006 -0.00002 2.09994 A73 2.10846 -0.00001 0.00010 -0.00012 -0.00002 2.10844 A74 2.07422 0.00002 -0.00007 0.00016 0.00009 2.07430 A75 2.10050 -0.00001 -0.00003 -0.00004 -0.00006 2.10044 A76 3.14389 -0.00025 -0.00162 -0.00436 -0.00598 3.13792 A77 3.14251 -0.00003 -0.00033 -0.00044 -0.00077 3.14175 D1 0.01290 -0.00009 -0.00169 0.00021 -0.00148 0.01142 D2 3.13073 -0.00007 -0.00113 -0.00014 -0.00127 3.12947 D3 -0.01206 0.00009 0.00189 -0.00033 0.00156 -0.01050 D4 3.13482 0.00003 0.00060 0.00002 0.00062 3.13544 D5 -0.80457 -0.00001 -0.00057 -0.00009 -0.00067 -0.80523 D6 1.75173 0.00006 0.00024 -0.00054 -0.00030 1.75143 D7 2.97363 -0.00001 0.00018 -0.00060 -0.00041 2.97322 D8 -0.00775 -0.00007 -0.00074 -0.00012 -0.00086 -0.00861 D9 3.13375 -0.00001 -0.00029 0.00015 -0.00014 3.13361 D10 0.00794 0.00006 0.00089 -0.00004 0.00085 0.00878 D11 -3.12629 0.00001 -0.00020 0.00012 -0.00008 -3.12638 D12 0.00093 0.00000 0.00030 -0.00024 0.00006 0.00099 D13 3.12620 0.00001 0.00002 0.00045 0.00046 3.12666 D14 0.00432 0.00004 0.00029 0.00022 0.00051 0.00483 D15 -3.13718 -0.00001 -0.00015 -0.00005 -0.00019 -3.13738 D16 -0.00589 -0.00004 -0.00079 0.00018 -0.00060 -0.00649 D17 3.12867 0.00001 0.00025 0.00004 0.00029 3.12896 D18 -3.12883 -0.00006 -0.00048 -0.00059 -0.00107 -3.12990 D19 0.00573 -0.00001 0.00056 -0.00074 -0.00018 0.00555 D20 -0.88045 -0.00000 0.00135 -0.00143 -0.00008 -0.88052 D21 -3.03197 -0.00005 0.00168 -0.00191 -0.00024 -3.03221 D22 1.17933 0.00000 0.00200 -0.00204 -0.00004 1.17929 D23 2.24081 0.00001 0.00102 -0.00058 0.00043 2.24124 D24 0.08928 -0.00003 0.00134 -0.00107 0.00027 0.08956 D25 -1.98260 0.00002 0.00166 -0.00120 0.00047 -1.98213 D26 -0.00996 0.00006 0.00099 -0.00002 0.00096 -0.00899 D27 -3.12927 0.00005 0.00046 0.00031 0.00077 -3.12850 D28 0.00032 0.00001 0.00053 -0.00024 0.00029 0.00061 D29 -3.13898 -0.00001 -0.00013 -0.00014 -0.00027 -3.13925 D30 1.13891 0.00009 0.00135 -0.00031 0.00104 1.13995 D31 -1.37293 0.00003 0.00008 0.00042 0.00050 -1.37243 D32 -2.68034 0.00002 0.00050 0.00001 0.00051 -2.67983 D33 -3.03393 0.00008 0.00099 0.00015 0.00113 -3.03280 D34 0.73742 0.00002 -0.00029 0.00088 0.00059 0.73802 D35 -0.56999 0.00002 0.00013 0.00047 0.00060 -0.56939 D36 -0.93576 0.00002 0.00089 -0.00014 0.00075 -0.93501 D37 2.83558 -0.00004 -0.00038 0.00060 0.00021 2.83580 D38 1.52817 -0.00004 0.00004 0.00018 0.00022 1.52839 D39 -0.04458 -0.00006 -0.00091 0.00028 -0.00063 -0.04521 D40 -2.56630 -0.00009 -0.00150 0.00056 -0.00094 -2.56724 D41 2.45384 0.00001 0.00027 -0.00037 -0.00010 2.45374 D42 -0.06788 -0.00001 -0.00033 -0.00009 -0.00041 -0.06829 D43 0.09823 -0.00004 -0.00100 0.00031 -0.00069 0.09754 D44 2.66593 -0.00004 -0.00058 -0.00009 -0.00068 2.66526 D45 -2.35362 -0.00003 -0.00041 0.00000 -0.00041 -2.35403 D46 0.21408 -0.00002 0.00000 -0.00040 -0.00040 0.21369 D47 -2.87948 -0.00003 0.00013 0.00043 0.00056 -2.87892 D48 0.27536 -0.00002 -0.00001 0.00068 0.00067 0.27603 D49 -0.28628 0.00002 0.00069 0.00016 0.00085 -0.28543 D50 2.86857 0.00003 0.00056 0.00040 0.00095 2.86952 D51 2.28385 0.00004 0.00032 0.00049 0.00081 2.28466 D52 -0.84449 0.00005 0.00019 0.00073 0.00091 -0.84358 D53 0.08360 -0.00002 0.00002 -0.00128 -0.00126 0.08235 D54 3.07079 -0.00002 0.00001 -0.00077 -0.00076 3.07003 D55 -2.46814 -0.00004 -0.00050 -0.00095 -0.00145 -2.46959 D56 0.51905 -0.00003 -0.00051 -0.00045 -0.00095 0.51810 D57 1.25225 -0.00001 -0.00028 -0.00111 -0.00139 1.25086 D58 -2.04374 -0.00000 -0.00029 -0.00060 -0.00090 -2.04464 D59 -0.19835 0.00003 -0.00051 0.00040 -0.00011 -0.19845 D60 -2.55550 -0.00000 0.00010 -0.00042 -0.00033 -2.55583 D61 2.31834 0.00002 -0.00074 0.00066 -0.00007 2.31827 D62 -0.03881 -0.00001 -0.00013 -0.00016 -0.00029 -0.03910 D63 3.13726 -0.00001 0.00066 -0.00087 -0.00022 3.13704 D64 -0.19907 -0.00000 0.00009 -0.00023 -0.00014 -0.19921 D65 -0.01773 -0.00001 0.00080 -0.00112 -0.00033 -0.01805 D66 2.92912 -0.00000 0.00023 -0.00047 -0.00024 2.92888 D67 -2.83324 -0.00000 -0.00152 0.00116 -0.00037 -2.83360 D68 0.50488 0.00001 -0.00066 0.00016 -0.00050 0.50438 D69 0.49897 -0.00001 -0.00094 0.00049 -0.00046 0.49851 D70 -2.44610 -0.00001 -0.00007 -0.00051 -0.00059 -2.44669 D71 -0.27039 -0.00002 0.00114 -0.00084 0.00031 -0.27009 D72 2.66063 -0.00003 0.00025 0.00019 0.00043 2.66106 D73 2.73191 0.00002 -0.00037 0.00129 0.00093 2.73283 D74 -0.24942 0.00003 -0.00038 0.00079 0.00042 -0.24901 D75 -0.12175 -0.00001 0.00014 0.00036 0.00050 -0.12125 D76 2.99474 0.00001 0.00074 -0.00002 0.00072 2.99546 D77 1.21179 -0.00001 0.00051 -0.00008 0.00043 1.21222 D78 -1.95491 0.00001 0.00111 -0.00046 0.00065 -1.95426 D79 -2.71526 -0.00000 -0.00025 0.00083 0.00058 -2.71468 D80 0.40122 0.00002 0.00036 0.00045 0.00080 0.40202 D81 0.00941 -0.00008 -0.00179 0.00039 -0.00140 0.00801 D82 -3.13470 -0.00005 -0.00107 0.00028 -0.00079 -3.13548 D83 -3.13803 -0.00001 -0.00036 0.00000 -0.00036 -3.13839 D84 0.00105 0.00001 0.00036 -0.00010 0.00025 0.00130 D85 -3.10074 0.00001 0.00041 -0.00042 -0.00001 -3.10075 D86 0.04105 0.00001 0.00033 -0.00040 -0.00007 0.04098 D87 0.04347 -0.00002 -0.00034 -0.00031 -0.00065 0.04282 D88 -3.09793 -0.00002 -0.00042 -0.00029 -0.00071 -3.09864 D89 -3.13958 -0.00000 -0.00004 0.00000 -0.00004 -3.13962 D90 0.00482 -0.00000 -0.00000 -0.00008 -0.00008 0.00474 D91 0.00181 0.00000 0.00004 -0.00001 0.00002 0.00183 D92 -3.13697 0.00000 0.00007 -0.00009 -0.00002 -3.13699 D93 3.14013 0.00000 0.00003 0.00003 0.00006 3.14020 D94 -0.00098 0.00000 0.00010 -0.00006 0.00004 -0.00094 D95 -0.00127 -0.00000 -0.00005 0.00005 0.00000 -0.00126 D96 3.14080 -0.00000 0.00002 -0.00004 -0.00002 3.14079 D97 -0.00115 -0.00000 -0.00001 -0.00002 -0.00003 -0.00118 D98 -3.14130 -0.00000 0.00001 -0.00003 -0.00002 -3.14132 D99 3.13768 -0.00000 -0.00005 0.00006 0.00001 3.13768 D100 -0.00248 0.00000 -0.00003 0.00005 0.00002 -0.00246 D101 -0.00008 0.00000 -0.00000 0.00002 0.00002 -0.00006 D102 -3.14080 0.00000 -0.00000 0.00006 0.00005 -3.14074 D103 3.14008 -0.00000 -0.00003 0.00003 0.00001 3.14009 D104 -0.00064 0.00000 -0.00003 0.00007 0.00004 -0.00059 D105 0.00062 0.00000 -0.00001 0.00001 0.00000 0.00062 D106 -3.14155 -0.00000 -0.00000 0.00001 0.00000 -3.14154 D107 3.14133 -0.00000 -0.00001 -0.00002 -0.00003 3.14130 D108 -0.00083 -0.00000 -0.00000 -0.00003 -0.00003 -0.00086 D109 0.00007 -0.00000 0.00003 -0.00005 -0.00002 0.00005 D110 3.14117 0.00000 -0.00003 0.00004 0.00001 3.14118 D111 -3.14095 -0.00000 0.00003 -0.00004 -0.00002 -3.14097 D112 0.00015 0.00000 -0.00004 0.00005 0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.000846 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.010826 0.000006 NO RMS Displacement 0.001332 0.000004 NO Predicted change in Energy=-2.771815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675474 5.298031 7.288701 2 9 0 -1.139633 7.908039 3.758230 3 9 0 3.816075 9.713303 3.889952 4 8 0 3.132202 5.686875 4.875918 5 1 0 3.389631 5.429171 3.964774 6 7 0 5.365478 7.363436 0.983151 7 7 0 4.540481 5.972996 2.545475 8 7 0 5.013416 7.103386 3.123887 9 7 0 2.003958 7.550311 8.467408 10 7 0 -0.400269 9.350135 15.461713 11 6 0 4.771772 6.180397 1.263079 12 6 0 5.495018 7.917787 2.173805 13 6 0 4.923845 7.275539 4.564141 14 6 0 3.514776 7.001171 5.051518 15 6 0 2.372090 8.051331 4.903819 16 6 0 1.031676 7.532826 4.536813 17 6 0 0.075480 8.368270 4.097947 18 6 0 0.271272 9.800673 4.218252 19 6 0 1.548279 10.217693 4.192193 20 6 0 2.585390 9.405239 4.364224 21 6 0 3.011864 7.630544 6.282309 22 6 0 2.260300 6.940059 7.349991 23 6 0 1.042657 5.497918 8.870919 24 6 0 1.311465 6.748579 9.347342 25 6 0 0.937528 7.291531 10.666304 26 6 0 0.276568 6.509439 11.619511 27 6 0 -0.069413 7.034694 12.851668 28 6 0 0.244263 8.363131 13.154109 29 6 0 0.905510 9.153607 12.210831 30 6 0 1.246650 8.618379 10.980478 31 6 0 -0.111606 8.911520 14.430709 32 1 0 4.502568 5.452768 0.511020 33 1 0 5.916903 8.887797 2.391071 34 1 0 0.828385 6.475625 4.638303 35 1 0 -0.577880 10.418033 4.504510 36 1 0 3.612423 8.436771 6.689982 37 1 0 0.517706 4.688526 9.355300 38 1 0 0.028719 5.476529 11.403688 39 1 0 -0.581134 6.421190 13.584049 40 1 0 1.148492 10.183447 12.445860 41 1 0 1.758820 9.223983 10.243572 42 1 0 5.252000 8.281907 4.805148 43 1 0 5.585802 6.553411 5.049327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215476 0.000000 3 F 5.968944 5.275923 0.000000 4 O 2.845132 4.942810 4.201420 0.000000 5 H 3.742195 5.167367 4.305954 0.981257 0.000000 6 N 7.592232 7.093244 4.046234 4.790826 4.066378 7 N 5.582297 6.121998 4.040084 2.737898 1.906466 8 N 5.634434 6.237777 2.971892 2.935147 2.479268 9 N 2.563203 5.673314 5.377305 4.200490 5.166530 10 N 9.355553 11.815152 12.321327 11.745504 12.724657 11 C 6.831819 6.644940 4.505023 3.998045 3.126310 12 C 6.900304 6.821223 2.997980 4.226262 3.719333 13 C 4.678213 6.149415 2.761227 2.414755 2.474293 14 C 3.359868 4.915132 2.965750 1.380063 1.915165 15 C 3.708584 3.696634 2.423874 2.483787 2.965286 16 C 3.603009 2.336997 3.595245 2.816866 3.211316 17 C 4.708211 1.343026 3.980505 4.139887 4.431663 18 C 5.627897 2.405064 3.561045 5.053788 5.375728 19 C 5.814431 3.570391 2.342789 4.848155 5.135391 20 C 5.123443 4.060126 1.354409 3.793029 4.076210 21 C 2.870432 4.866509 3.272310 2.402138 3.218652 22 C 1.744143 5.039571 4.699275 2.907184 3.875289 23 C 1.715758 6.058933 7.090230 4.512420 5.439051 24 C 2.544522 6.212118 6.696698 4.943271 5.918754 25 C 3.990840 7.239901 7.750482 6.396880 7.375073 26 C 4.709603 8.109343 9.085094 7.369348 8.333855 27 C 6.083357 9.197756 10.128392 8.699399 9.670552 28 C 6.770982 9.508145 10.020250 9.166840 10.146198 29 C 6.299656 8.785244 8.832988 8.412926 9.382949 30 C 4.983755 7.639358 7.620785 7.029557 7.998970 31 C 8.201172 10.768733 11.277282 10.593141 11.572433 32 H 7.345296 6.957526 5.480931 4.580945 3.628720 33 H 7.406951 7.254223 2.709535 4.916801 4.563523 34 H 3.021407 2.588326 4.468654 2.446662 2.847576 35 H 6.248498 2.678165 4.492345 6.023828 6.396968 36 H 3.736566 5.608632 3.084019 3.329169 4.064733 37 H 2.445967 6.666276 8.123894 5.281775 6.152583 38 H 4.435852 8.107424 9.420751 7.231018 8.163052 39 H 6.781236 9.953359 11.142216 9.495242 10.453780 40 H 7.123291 9.267573 8.974442 9.025424 9.977708 41 H 4.914398 7.224431 6.696285 6.573357 7.515547 42 H 5.278550 6.487586 2.224491 3.351528 3.508953 43 H 4.677761 6.980932 3.802762 2.607894 2.695058 6 7 8 9 10 6 N 0.000000 7 N 2.248288 0.000000 8 N 2.185022 1.354994 0.000000 9 N 8.206633 6.632583 6.148967 0.000000 10 N 15.710492 14.235353 13.659349 7.611832 0.000000 11 C 1.352933 1.319489 2.091149 7.838355 15.440157 12 C 1.319751 2.198065 1.340837 7.206384 14.607345 13 C 3.609190 2.432817 1.453269 4.882287 12.304764 14 C 4.484187 2.896457 2.443794 3.775239 11.367382 15 C 4.980482 3.818793 3.323155 3.617418 10.992816 16 C 5.607053 4.325530 4.246767 4.049100 11.167207 17 C 6.220588 5.299409 5.189598 4.845644 11.416022 18 C 6.508221 5.972892 5.564254 5.110935 11.272505 19 C 5.745933 5.448156 4.779891 5.059647 11.469593 20 C 4.830062 4.348623 3.568231 4.540368 11.492235 21 C 5.804474 4.364409 3.776207 2.407689 9.942892 22 C 7.096339 5.405350 5.046413 1.298745 8.870576 23 C 9.186067 7.243737 7.167485 2.302007 7.769181 24 C 9.315189 7.569245 7.249946 1.377172 6.861753 25 C 10.647787 8.981518 8.575332 2.457516 5.387346 26 C 11.821948 10.040262 9.745057 3.742064 4.825990 27 C 13.057863 11.340015 10.975865 4.877137 3.504720 28 C 13.242297 11.692448 11.177528 5.071722 2.591262 29 C 12.212977 10.805017 10.180906 4.217862 3.508834 30 C 10.885135 9.433804 8.843628 2.833692 4.830039 31 C 14.602459 13.097161 12.545096 6.472207 1.157013 32 H 2.148994 2.100258 3.132504 8.599235 16.209581 33 H 2.147088 3.227142 2.130125 7.349957 14.524534 34 H 5.893517 4.290946 4.494666 4.147163 11.265816 35 H 7.553412 7.056471 6.644967 5.531209 11.010551 36 H 6.065737 4.910032 4.056813 2.555820 9.689128 37 H 10.037376 8.012884 8.054407 3.344713 7.737024 38 H 11.858710 9.953412 9.800458 4.101693 5.626403 39 H 13.965409 12.177107 11.881893 5.842742 3.483827 40 H 12.535115 11.280563 10.551000 4.846990 3.491195 41 H 10.110639 8.807228 8.110441 2.452760 5.648590 42 H 3.932445 3.308089 2.066996 4.949460 12.109980 43 H 4.151923 2.774680 2.082647 5.050415 12.331768 11 12 13 14 15 11 C 0.000000 12 C 2.090701 0.000000 13 C 3.481303 2.540163 0.000000 14 C 4.075043 3.611478 1.516010 0.000000 15 C 4.744876 4.150119 2.688621 1.558968 0.000000 16 C 5.151186 5.064921 3.900759 2.591016 1.483324 17 C 5.905795 5.768592 4.991797 3.821912 2.454444 18 C 6.487985 5.917140 5.304939 4.364844 2.818446 19 C 5.938887 4.994018 4.493224 3.866725 2.424500 20 C 4.979656 3.934004 3.169221 2.667522 1.472999 21 C 5.512973 4.809196 2.594957 1.471013 1.576899 22 C 6.628354 6.181606 3.868847 2.619242 2.689086 23 C 8.500077 8.398252 6.063984 4.791553 4.901551 24 C 8.812029 8.386226 6.017141 4.834510 4.750472 25 C 10.215512 9.658440 7.288853 6.184848 5.986778 26 C 11.294725 10.882878 8.483062 7.339368 7.202025 27 C 12.588181 12.073090 9.678519 8.584281 8.376324 28 C 12.909657 12.179320 9.842199 8.843256 8.525969 29 C 11.985042 11.105526 8.840024 7.918144 7.533810 30 C 10.620645 9.802906 7.516274 6.550751 6.205961 31 C 14.307092 13.514933 11.197382 10.235688 9.882829 32 H 1.080513 3.134666 4.464052 4.897898 5.530655 33 H 3.148604 1.079867 2.882321 4.050623 4.424847 34 H 5.198999 5.470927 4.173506 2.768328 2.221795 35 H 7.555343 6.968752 6.336229 5.359477 3.803031 36 H 5.990541 4.920301 2.754539 2.180607 2.208476 37 H 9.263196 9.315344 7.004420 5.731780 5.879021 38 H 11.217127 11.001405 8.601052 7.404539 7.373554 39 H 13.435694 13.013574 10.601578 9.482455 9.312642 40 H 12.418017 11.381591 9.210359 8.390618 7.932559 41 H 9.949400 8.988129 6.787471 5.914534 5.501289 42 H 4.146470 2.667510 1.085609 2.172309 2.890809 43 H 3.890688 3.184083 1.093188 2.118877 3.548645 16 17 18 19 20 16 C 0.000000 17 C 1.343458 0.000000 18 C 2.413053 1.450719 0.000000 19 C 2.755749 2.366090 1.343626 0.000000 20 C 2.439210 2.728709 2.352194 1.328636 0.000000 21 C 2.641487 3.733367 4.059635 3.633732 2.647730 22 C 3.126477 4.170013 4.684776 4.606685 3.885563 23 C 4.788053 5.652930 6.384046 6.665014 6.160965 24 C 4.882061 5.630915 6.058452 6.218231 5.788972 25 C 6.134961 6.711617 6.951048 7.130887 6.848316 26 C 7.195980 7.750459 8.100054 8.398419 8.145889 27 C 8.402223 8.855904 9.072077 9.366692 9.203487 28 C 8.692940 9.057735 9.050789 9.244230 9.155815 29 C 7.844322 8.192959 8.043771 8.114430 8.028359 30 C 6.538001 6.985945 6.933749 6.980659 6.796043 31 C 10.054703 10.348723 10.258238 10.454114 10.433200 32 H 5.707955 6.400415 7.109973 6.706965 5.843354 33 H 5.505052 6.107827 6.003756 4.908925 3.906412 34 H 1.081343 2.107357 3.397464 3.836709 3.427072 35 H 3.303956 2.189452 1.088180 2.158293 3.324411 36 H 3.480446 4.385578 4.374124 3.697475 2.720639 37 H 5.618899 6.432405 7.251485 7.634883 7.171718 38 H 7.237973 7.857366 8.389728 8.763182 8.457269 39 H 9.256855 9.706100 9.993280 10.351560 10.194930 40 H 8.342209 8.610102 8.283089 8.263414 8.245188 41 H 5.996320 6.429198 6.232965 6.136039 5.939934 42 H 4.294678 5.225318 5.240109 4.223805 2.926961 43 H 4.686362 5.878986 6.283281 5.519350 4.195803 21 22 23 24 25 21 C 0.000000 22 C 1.477011 0.000000 23 C 3.889315 2.423974 0.000000 24 C 3.614366 2.219541 1.365060 0.000000 25 C 4.861812 3.587644 2.539981 1.474546 0.000000 26 C 6.101184 4.727518 3.027346 2.508177 1.398978 27 C 7.280507 5.975363 4.409619 3.777432 2.419857 28 C 7.444321 6.306926 5.214651 4.270500 2.796089 29 C 6.473315 5.510264 4.953572 3.761453 2.419487 30 C 5.115133 4.126097 3.772152 2.483443 1.398138 31 C 8.820055 7.723287 6.625425 5.704740 4.230341 32 H 6.346077 7.349240 9.047704 9.483821 10.918808 33 H 5.016141 6.461835 8.788515 8.612550 9.788857 34 H 2.967183 3.101505 4.349353 4.741616 6.083947 35 H 4.880259 5.314915 6.774894 6.362981 7.073837 36 H 1.084836 2.122262 4.471806 3.899482 4.927249 37 H 4.931487 3.482427 1.079497 2.207699 2.944590 38 H 6.306144 4.853281 2.728268 2.737172 2.159606 39 H 8.227246 6.870695 5.069785 4.651753 3.402508 40 H 6.926675 6.141951 5.894538 4.628789 3.402132 41 H 4.449806 3.720296 4.034926 2.670389 2.141867 42 H 2.761247 4.150548 6.480714 6.205677 7.344975 43 H 3.050511 4.062206 6.029826 6.064732 7.328145 26 27 28 29 30 26 C 0.000000 27 C 1.383404 0.000000 28 C 2.406701 1.398072 0.000000 29 C 2.781520 2.418872 1.397095 0.000000 30 C 2.407707 2.782343 2.407197 1.384418 0.000000 31 C 3.717998 2.453085 1.434253 2.453771 3.719527 32 H 11.932067 13.255079 13.654709 12.787518 11.411909 33 H 11.074027 12.194017 12.177729 11.027801 9.780683 34 H 7.003065 8.281182 8.742015 8.032479 6.707423 35 H 8.162746 9.021117 8.928275 7.948999 6.964612 36 H 6.256420 7.313557 7.289366 6.190396 4.902879 37 H 2.915565 4.251329 5.292299 5.314263 4.314662 38 H 1.083933 2.129355 3.382735 3.865378 3.396128 39 H 2.145425 1.083803 2.153431 3.400286 3.866137 40 H 3.865416 3.400384 2.152393 1.083904 2.146256 41 H 3.385119 3.864917 3.392075 2.145506 1.082638 42 H 8.621607 9.727253 9.735972 8.631104 7.368225 43 H 8.447320 9.648296 9.873936 8.941660 7.633537 31 32 33 34 35 31 C 0.000000 32 H 15.066895 0.000000 33 H 13.464633 4.163456 0.000000 34 H 10.134514 5.619637 6.063138 0.000000 35 H 10.050691 8.149403 6.999318 4.187847 0.000000 36 H 8.603059 6.919263 4.898437 3.975719 5.124482 37 H 6.632457 9.730596 9.761439 5.053742 7.586680 38 H 4.580579 11.775658 11.293128 6.885354 8.507942 39 H 2.671897 14.060084 13.175409 9.056273 9.920322 40 H 2.673063 13.269121 11.203358 8.649183 8.130217 41 H 4.596546 10.792257 8.891819 6.311753 6.310527 42 H 11.037033 5.196654 2.576231 4.781093 6.216181 43 H 11.226374 4.793854 3.553211 4.775772 7.295416 36 37 38 39 40 36 H 0.000000 37 H 5.543513 0.000000 38 H 6.620045 2.248544 0.000000 39 H 8.317250 4.700201 2.453218 0.000000 40 H 6.500151 6.335898 4.949251 4.294375 0.000000 41 H 4.084551 4.785369 4.287485 4.948719 2.478536 42 H 2.502957 7.485306 8.870938 10.703122 8.878913 43 H 3.183240 6.906866 8.509921 10.530435 9.358183 41 42 43 41 H 0.000000 42 H 6.531942 0.000000 43 H 6.982688 1.777285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184760 0.0636838 0.0615231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3280122896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000270 0.000986 -0.000898 Rot= 1.000000 -0.000030 0.000016 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1221 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1770 1237. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062212 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011855 -0.000015698 -0.000018089 2 9 0.000135162 0.000061994 0.000030737 3 9 0.000141499 0.000027716 -0.000026074 4 8 -0.000003518 -0.000040237 0.000050640 5 1 0.000021432 -0.000038251 -0.000057500 6 7 0.000036716 0.000075617 0.000084734 7 7 -0.000057557 -0.000113589 0.000006438 8 7 -0.000024677 0.000060996 0.000071035 9 7 0.000010338 0.000004660 -0.000066254 10 7 -0.000024434 0.000227100 0.000262375 11 6 0.000034467 0.000072937 0.000082316 12 6 0.000023929 -0.000028180 -0.000259623 13 6 0.000074695 -0.000063658 -0.000045857 14 6 -0.000052864 0.000105575 0.000050785 15 6 -0.000016425 -0.000011094 0.000029183 16 6 0.000103712 0.000014202 0.000031826 17 6 -0.000231946 -0.000065957 -0.000093355 18 6 0.000028584 0.000015805 0.000028094 19 6 0.000059837 -0.000060394 -0.000074603 20 6 -0.000203633 0.000036978 0.000087584 21 6 0.000009107 -0.000020129 -0.000068108 22 6 -0.000007150 0.000069957 0.000058658 23 6 0.000012525 -0.000047769 -0.000006375 24 6 -0.000031556 -0.000020808 0.000021181 25 6 -0.000010800 -0.000042636 -0.000015283 26 6 -0.000019275 -0.000000231 0.000037124 27 6 -0.000005601 -0.000032252 -0.000008045 28 6 0.000073769 0.000140810 -0.000044907 29 6 0.000011533 -0.000055925 -0.000065465 30 6 0.000020492 0.000104769 0.000041932 31 6 -0.000042833 -0.000346339 -0.000221510 32 1 -0.000001098 0.000009586 0.000021365 33 1 -0.000017807 -0.000010716 0.000004222 34 1 -0.000009533 0.000010669 0.000025539 35 1 -0.000009364 -0.000012220 0.000022077 36 1 0.000005596 -0.000017580 -0.000001615 37 1 0.000003604 0.000024970 0.000016779 38 1 -0.000002479 0.000013433 0.000005601 39 1 -0.000001452 -0.000002008 -0.000001884 40 1 0.000003670 0.000006761 -0.000001761 41 1 -0.000007561 -0.000012083 0.000008706 42 1 0.000027086 -0.000021898 -0.000000543 43 1 -0.000044335 -0.000004882 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346339 RMS 0.000074968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325982 RMS 0.000039966 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.67D-06 DEPred=-2.77D-06 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-03 DXNew= 3.9290D-01 2.6768D-02 Trust test= 6.01D-01 RLast= 8.92D-03 DXMaxT set to 2.34D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00372 0.01037 0.01078 0.01104 0.01166 Eigenvalues --- 0.01447 0.01591 0.01633 0.01645 0.01698 Eigenvalues --- 0.01802 0.01821 0.01890 0.01980 0.02115 Eigenvalues --- 0.02123 0.02123 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02236 0.02241 Eigenvalues --- 0.02260 0.02388 0.02403 0.02474 0.02513 Eigenvalues --- 0.02554 0.02560 0.02591 0.02754 0.02831 Eigenvalues --- 0.02994 0.04536 0.05169 0.05598 0.06518 Eigenvalues --- 0.06811 0.09153 0.09235 0.11180 0.12800 Eigenvalues --- 0.13067 0.15746 0.15954 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16052 Eigenvalues --- 0.16502 0.17363 0.17822 0.20316 0.20851 Eigenvalues --- 0.22012 0.22790 0.22938 0.23208 0.23502 Eigenvalues --- 0.23771 0.23979 0.24165 0.24445 0.24579 Eigenvalues --- 0.24905 0.24990 0.25000 0.25064 0.25964 Eigenvalues --- 0.27388 0.29796 0.30404 0.30439 0.30929 Eigenvalues --- 0.32340 0.33243 0.33707 0.34393 0.34919 Eigenvalues --- 0.34982 0.35233 0.35311 0.35366 0.35417 Eigenvalues --- 0.35461 0.35474 0.35625 0.35650 0.35800 Eigenvalues --- 0.35923 0.35993 0.36017 0.36490 0.40349 Eigenvalues --- 0.42123 0.42732 0.43886 0.46001 0.46094 Eigenvalues --- 0.47052 0.47840 0.48066 0.48748 0.49053 Eigenvalues --- 0.49989 0.51199 0.51727 0.52034 0.53888 Eigenvalues --- 0.54677 0.55657 0.57122 0.58786 0.60132 Eigenvalues --- 0.62777 0.64890 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.88418565D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64954 0.17627 0.48573 -0.05456 -0.04541 RFO-DIIS coefs: -0.21158 Iteration 1 RMS(Cart)= 0.00077971 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29595 0.00003 -0.00001 0.00003 0.00002 3.29597 R2 3.24231 0.00000 -0.00003 0.00003 0.00000 3.24232 R3 2.53795 -0.00015 0.00027 -0.00037 -0.00010 2.53785 R4 2.55946 0.00014 -0.00024 0.00037 0.00013 2.55959 R5 1.85431 0.00007 -0.00007 0.00016 0.00009 1.85440 R6 2.60794 0.00007 -0.00008 0.00008 0.00001 2.60795 R7 2.55667 0.00001 -0.00002 0.00001 -0.00002 2.55665 R8 2.49397 -0.00017 0.00001 -0.00012 -0.00011 2.49385 R9 2.56057 0.00001 -0.00041 0.00043 0.00002 2.56059 R10 2.49347 -0.00002 0.00007 -0.00009 -0.00001 2.49346 R11 2.53381 0.00012 -0.00005 0.00015 0.00009 2.53391 R12 2.74628 -0.00002 0.00005 -0.00002 0.00003 2.74631 R13 2.45427 -0.00004 0.00009 -0.00013 -0.00003 2.45424 R14 2.60248 0.00004 -0.00024 0.00028 0.00004 2.60252 R15 2.18644 0.00033 -0.00010 0.00018 0.00009 2.18652 R16 2.04187 -0.00002 -0.00004 0.00001 -0.00003 2.04185 R17 2.04065 -0.00002 -0.00000 -0.00002 -0.00002 2.04063 R18 2.86484 0.00006 -0.00006 0.00019 0.00013 2.86497 R19 2.05150 -0.00001 0.00001 -0.00003 -0.00001 2.05149 R20 2.06583 -0.00003 0.00007 -0.00010 -0.00003 2.06580 R21 2.94602 0.00001 0.00050 -0.00036 0.00015 2.94617 R22 2.77981 -0.00001 -0.00003 -0.00007 -0.00010 2.77971 R23 2.80308 -0.00004 -0.00009 -0.00002 -0.00011 2.80297 R24 2.78356 -0.00000 -0.00024 0.00016 -0.00009 2.78348 R25 2.97991 -0.00005 0.00020 -0.00018 0.00003 2.97993 R26 2.53877 0.00005 -0.00006 0.00013 0.00006 2.53883 R27 2.04344 -0.00001 -0.00002 0.00001 -0.00001 2.04343 R28 2.74146 0.00000 -0.00017 0.00007 -0.00010 2.74136 R29 2.53909 0.00002 0.00026 -0.00016 0.00009 2.53918 R30 2.05636 0.00001 -0.00002 0.00004 0.00002 2.05638 R31 2.51076 -0.00006 0.00032 -0.00028 0.00004 2.51080 R32 2.79115 0.00001 -0.00001 0.00000 -0.00001 2.79114 R33 2.05004 -0.00001 0.00003 -0.00005 -0.00002 2.05003 R34 2.57959 0.00000 0.00006 -0.00005 0.00001 2.57960 R35 2.03995 -0.00001 -0.00003 0.00001 -0.00001 2.03994 R36 2.78649 -0.00000 0.00006 -0.00007 -0.00000 2.78648 R37 2.64368 0.00001 0.00001 0.00000 0.00001 2.64369 R38 2.64210 0.00006 -0.00017 0.00023 0.00006 2.64216 R39 2.61426 -0.00004 0.00015 -0.00021 -0.00005 2.61420 R40 2.04834 -0.00001 -0.00001 -0.00000 -0.00001 2.04833 R41 2.64197 0.00001 -0.00007 0.00009 0.00002 2.64199 R42 2.04809 0.00000 -0.00002 0.00002 0.00000 2.04809 R43 2.64013 0.00001 -0.00001 0.00002 0.00001 2.64013 R44 2.71035 0.00001 -0.00005 0.00006 0.00002 2.71036 R45 2.61617 -0.00006 0.00017 -0.00023 -0.00006 2.61611 R46 2.04828 0.00001 -0.00004 0.00006 0.00001 2.04829 R47 2.04589 -0.00002 0.00004 -0.00006 -0.00002 2.04587 A1 1.55238 0.00000 -0.00032 0.00034 0.00003 1.55241 A2 1.87081 0.00003 0.00039 -0.00042 -0.00003 1.87078 A3 1.79641 -0.00002 -0.00082 0.00076 -0.00006 1.79635 A4 1.79524 -0.00009 -0.00057 0.00047 -0.00010 1.79514 A5 1.90667 0.00000 0.00020 -0.00021 -0.00000 1.90667 A6 2.09481 -0.00007 0.00014 -0.00021 -0.00007 2.09474 A7 2.28156 0.00007 -0.00035 0.00043 0.00008 2.28164 A8 1.95567 -0.00000 -0.00011 0.00010 -0.00001 1.95566 A9 1.99924 0.00009 0.00082 -0.00069 0.00012 1.99936 A10 2.15816 -0.00004 -0.00044 0.00041 -0.00003 2.15813 A11 2.12578 -0.00006 -0.00037 0.00028 -0.00009 2.12569 A12 1.92717 0.00002 0.00036 -0.00033 0.00004 1.92721 A13 2.21077 -0.00000 -0.00033 0.00032 -0.00001 2.21076 A14 2.14522 -0.00002 -0.00004 0.00001 -0.00003 2.14520 A15 1.93313 -0.00002 0.00033 -0.00025 0.00008 1.93321 A16 1.88725 -0.00001 -0.00037 0.00034 -0.00003 1.88721 A17 1.90105 0.00003 0.00007 -0.00001 0.00006 1.90110 A18 1.95773 0.00003 -0.00035 0.00045 0.00010 1.95783 A19 1.87610 -0.00003 0.00034 -0.00052 -0.00018 1.87591 A20 1.90793 -0.00000 0.00001 -0.00003 -0.00002 1.90792 A21 1.97046 -0.00005 0.00029 -0.00037 -0.00007 1.97039 A22 2.01117 0.00001 0.00036 -0.00026 0.00010 2.01126 A23 2.00330 -0.00000 -0.00012 -0.00002 -0.00013 2.00317 A24 2.12810 0.00004 -0.00038 0.00040 0.00003 2.12812 A25 2.10519 0.00005 -0.00032 0.00045 0.00013 2.10532 A26 2.03793 -0.00002 0.00005 -0.00020 -0.00015 2.03778 A27 2.15044 0.00001 -0.00004 0.00011 0.00007 2.15052 A28 1.94069 0.00000 0.00010 0.00002 0.00012 1.94080 A29 2.08247 -0.00002 0.00005 -0.00012 -0.00007 2.08240 A30 2.10221 0.00002 -0.00013 0.00013 -0.00000 2.10221 A31 2.10206 0.00003 -0.00017 0.00023 0.00005 2.10210 A32 2.08107 -0.00001 0.00011 -0.00012 -0.00001 2.08106 A33 2.09998 -0.00001 0.00006 -0.00010 -0.00004 2.09994 A34 2.11004 0.00004 -0.00029 0.00033 0.00004 2.11008 A35 2.07309 0.00001 -0.00005 0.00003 -0.00002 2.07307 A36 2.08387 -0.00005 0.00028 -0.00032 -0.00004 2.08384 A37 2.01874 0.00001 0.00035 -0.00015 0.00020 2.01894 A38 2.06766 -0.00002 -0.00011 -0.00004 -0.00014 2.06751 A39 2.17812 0.00001 -0.00030 0.00025 -0.00005 2.17807 A40 2.15266 0.00001 -0.00064 0.00044 -0.00020 2.15246 A41 2.05886 -0.00002 -0.00017 0.00006 -0.00012 2.05874 A42 2.12334 0.00002 -0.00027 0.00018 -0.00008 2.12326 A43 2.09030 0.00000 0.00044 -0.00021 0.00023 2.09053 A44 2.18801 -0.00002 0.00017 -0.00023 -0.00006 2.18796 A45 2.02988 0.00000 0.00003 -0.00005 -0.00003 2.02985 A46 2.15342 -0.00003 -0.00006 -0.00009 -0.00014 2.15327 A47 1.93349 0.00001 -0.00034 0.00036 0.00002 1.93352 A48 1.93636 0.00001 -0.00000 0.00010 0.00010 1.93645 A49 1.98933 0.00001 0.00027 -0.00027 -0.00000 1.98933 A50 2.19609 -0.00004 0.00004 -0.00015 -0.00011 2.19598 A51 2.09753 0.00003 -0.00031 0.00042 0.00011 2.09764 A52 1.93473 -0.00001 0.00030 -0.00034 -0.00004 1.93470 A53 2.10110 0.00003 -0.00037 0.00047 0.00009 2.10119 A54 2.24735 -0.00002 0.00007 -0.00013 -0.00005 2.24729 A55 1.99258 0.00001 -0.00014 0.00017 0.00003 1.99261 A56 2.07680 0.00000 -0.00004 0.00005 0.00001 2.07680 A57 2.21381 -0.00001 0.00019 -0.00022 -0.00004 2.21377 A58 2.12167 -0.00001 0.00011 -0.00014 -0.00003 2.12164 A59 2.08791 0.00001 -0.00003 0.00004 0.00001 2.08792 A60 2.07361 0.00000 -0.00008 0.00010 0.00002 2.07363 A61 2.10920 0.00000 0.00005 -0.00006 -0.00001 2.10919 A62 2.10029 0.00000 -0.00002 0.00003 0.00001 2.10030 A63 2.07369 -0.00001 -0.00003 0.00003 -0.00001 2.07369 A64 2.09132 -0.00001 -0.00001 0.00001 -0.00001 2.09131 A65 2.10021 0.00000 0.00006 -0.00006 -0.00001 2.10020 A66 2.09165 0.00001 -0.00004 0.00006 0.00002 2.09167 A67 2.09180 0.00001 -0.00002 0.00003 0.00001 2.09181 A68 2.09461 -0.00006 0.00000 -0.00006 -0.00006 2.09455 A69 2.09677 0.00006 0.00002 0.00003 0.00005 2.09682 A70 2.09199 0.00001 -0.00002 0.00004 0.00002 2.09201 A71 2.09126 -0.00000 -0.00001 0.00001 0.00000 2.09126 A72 2.09994 -0.00001 0.00003 -0.00005 -0.00002 2.09992 A73 2.10844 -0.00002 0.00008 -0.00011 -0.00003 2.10841 A74 2.07430 0.00001 -0.00006 0.00007 0.00002 2.07432 A75 2.10044 0.00001 -0.00002 0.00004 0.00002 2.10045 A76 3.13792 0.00026 0.00123 0.00215 0.00338 3.14129 A77 3.14175 0.00002 0.00011 -0.00001 0.00011 3.14185 D1 0.01142 -0.00001 -0.00021 -0.00038 -0.00058 0.01084 D2 3.12947 -0.00001 -0.00013 -0.00039 -0.00052 3.12895 D3 -0.01050 0.00001 0.00032 0.00030 0.00062 -0.00987 D4 3.13544 0.00000 0.00003 0.00021 0.00025 3.13569 D5 -0.80523 0.00001 -0.00031 0.00003 -0.00028 -0.80551 D6 1.75143 0.00002 -0.00004 -0.00016 -0.00020 1.75123 D7 2.97322 -0.00000 0.00001 -0.00023 -0.00022 2.97300 D8 -0.00861 -0.00000 -0.00007 -0.00016 -0.00023 -0.00884 D9 3.13361 -0.00000 -0.00016 0.00008 -0.00008 3.13353 D10 0.00878 0.00000 0.00022 0.00002 0.00025 0.00903 D11 -3.12638 0.00000 -0.00022 0.00030 0.00008 -3.12630 D12 0.00099 0.00000 0.00025 -0.00020 0.00005 0.00103 D13 3.12666 0.00001 -0.00006 0.00033 0.00027 3.12693 D14 0.00483 -0.00000 -0.00011 0.00023 0.00011 0.00494 D15 -3.13738 0.00000 -0.00003 -0.00001 -0.00003 -3.13741 D16 -0.00649 -0.00000 -0.00032 0.00012 -0.00020 -0.00668 D17 3.12896 -0.00001 0.00011 -0.00014 -0.00004 3.12892 D18 -3.12990 -0.00001 0.00004 -0.00048 -0.00045 -3.13034 D19 0.00555 -0.00001 0.00046 -0.00075 -0.00029 0.00526 D20 -0.88052 0.00001 0.00101 -0.00097 0.00004 -0.88048 D21 -3.03221 -0.00001 0.00149 -0.00159 -0.00011 -3.03232 D22 1.17929 -0.00002 0.00165 -0.00175 -0.00010 1.17919 D23 2.24124 0.00002 0.00063 -0.00031 0.00031 2.24155 D24 0.08956 -0.00001 0.00110 -0.00094 0.00017 0.08972 D25 -1.98213 -0.00001 0.00127 -0.00110 0.00017 -1.98196 D26 -0.00899 0.00001 0.00003 0.00034 0.00037 -0.00862 D27 -3.12850 0.00001 -0.00004 0.00036 0.00032 -3.12819 D28 0.00061 0.00000 0.00022 -0.00009 0.00013 0.00073 D29 -3.13925 -0.00000 0.00010 -0.00020 -0.00010 -3.13935 D30 1.13995 0.00002 0.00123 -0.00052 0.00071 1.14066 D31 -1.37243 0.00002 0.00063 -0.00003 0.00061 -1.37182 D32 -2.67983 0.00000 0.00099 -0.00045 0.00054 -2.67930 D33 -3.03280 0.00001 0.00074 0.00005 0.00079 -3.03200 D34 0.73802 0.00002 0.00015 0.00054 0.00069 0.73870 D35 -0.56939 0.00000 0.00051 0.00011 0.00062 -0.56877 D36 -0.93501 0.00001 0.00076 -0.00005 0.00071 -0.93430 D37 2.83580 0.00001 0.00017 0.00044 0.00061 2.83640 D38 1.52839 -0.00000 0.00053 0.00001 0.00054 1.52893 D39 -0.04521 0.00001 -0.00028 0.00011 -0.00017 -0.04539 D40 -2.56724 0.00000 -0.00050 0.00023 -0.00027 -2.56751 D41 2.45374 -0.00001 0.00030 -0.00042 -0.00012 2.45362 D42 -0.06829 -0.00001 0.00007 -0.00029 -0.00022 -0.06851 D43 0.09754 -0.00002 -0.00049 0.00020 -0.00029 0.09725 D44 2.66526 -0.00002 -0.00011 -0.00013 -0.00024 2.66502 D45 -2.35403 0.00001 -0.00040 0.00026 -0.00014 -2.35416 D46 0.21369 0.00001 -0.00001 -0.00007 -0.00008 0.21361 D47 -2.87892 0.00001 0.00013 0.00039 0.00053 -2.87839 D48 0.27603 0.00001 0.00002 0.00063 0.00065 0.27668 D49 -0.28543 0.00001 0.00029 0.00032 0.00061 -0.28482 D50 2.86952 0.00002 0.00018 0.00056 0.00074 2.87026 D51 2.28466 0.00002 0.00026 0.00042 0.00069 2.28535 D52 -0.84358 0.00002 0.00015 0.00066 0.00081 -0.84277 D53 0.08235 -0.00002 0.00018 -0.00106 -0.00088 0.08147 D54 3.07003 -0.00002 0.00011 -0.00082 -0.00071 3.06933 D55 -2.46959 -0.00001 -0.00003 -0.00086 -0.00089 -2.47048 D56 0.51810 -0.00002 -0.00009 -0.00062 -0.00071 0.51738 D57 1.25086 -0.00000 -0.00007 -0.00087 -0.00094 1.24992 D58 -2.04464 -0.00001 -0.00013 -0.00063 -0.00076 -2.04540 D59 -0.19845 -0.00000 -0.00033 0.00013 -0.00019 -0.19865 D60 -2.55583 -0.00000 0.00019 -0.00041 -0.00021 -2.55604 D61 2.31827 -0.00000 -0.00027 0.00020 -0.00007 2.31819 D62 -0.03910 -0.00000 0.00025 -0.00034 -0.00010 -0.03920 D63 3.13704 0.00000 0.00051 -0.00058 -0.00007 3.13697 D64 -0.19921 -0.00000 0.00015 -0.00031 -0.00016 -0.19937 D65 -0.01805 -0.00000 0.00063 -0.00082 -0.00019 -0.01825 D66 2.92888 -0.00000 0.00026 -0.00055 -0.00029 2.92859 D67 -2.83360 0.00000 -0.00100 0.00075 -0.00026 -2.83386 D68 0.50438 0.00000 -0.00068 0.00040 -0.00028 0.50410 D69 0.49851 0.00000 -0.00062 0.00045 -0.00017 0.49834 D70 -2.44669 0.00000 -0.00029 0.00010 -0.00019 -2.44688 D71 -0.27009 -0.00003 0.00083 -0.00080 0.00003 -0.27006 D72 2.66106 -0.00003 0.00051 -0.00047 0.00004 2.66110 D73 2.73283 0.00001 -0.00049 0.00109 0.00060 2.73344 D74 -0.24901 0.00002 -0.00043 0.00086 0.00042 -0.24858 D75 -0.12125 0.00000 0.00045 0.00010 0.00055 -0.12070 D76 2.99546 0.00001 0.00054 0.00008 0.00061 2.99607 D77 1.21222 0.00001 0.00072 -0.00019 0.00053 1.21275 D78 -1.95426 0.00001 0.00081 -0.00021 0.00060 -1.95366 D79 -2.71468 0.00001 0.00007 0.00045 0.00053 -2.71416 D80 0.40202 0.00001 0.00016 0.00043 0.00059 0.40261 D81 0.00801 -0.00001 -0.00037 -0.00019 -0.00056 0.00745 D82 -3.13548 -0.00001 -0.00024 -0.00008 -0.00031 -3.13579 D83 -3.13839 -0.00000 -0.00006 -0.00009 -0.00015 -3.13854 D84 0.00130 0.00000 0.00008 0.00003 0.00010 0.00140 D85 -3.10075 -0.00000 0.00009 -0.00027 -0.00019 -3.10094 D86 0.04098 -0.00000 0.00007 -0.00028 -0.00021 0.04077 D87 0.04282 -0.00001 -0.00005 -0.00039 -0.00045 0.04237 D88 -3.09864 -0.00001 -0.00008 -0.00040 -0.00047 -3.09911 D89 -3.13962 -0.00000 -0.00001 -0.00002 -0.00003 -3.13965 D90 0.00474 -0.00000 0.00002 -0.00007 -0.00006 0.00468 D91 0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D92 -3.13699 -0.00000 0.00004 -0.00007 -0.00003 -3.13702 D93 3.14020 0.00000 -0.00001 0.00004 0.00004 3.14023 D94 -0.00094 0.00000 0.00004 -0.00002 0.00003 -0.00091 D95 -0.00126 0.00000 -0.00003 0.00004 0.00001 -0.00125 D96 3.14079 -0.00000 0.00002 -0.00002 0.00000 3.14079 D97 -0.00118 0.00000 0.00001 -0.00001 -0.00000 -0.00119 D98 -3.14132 -0.00000 0.00001 -0.00003 -0.00001 -3.14134 D99 3.13768 0.00000 -0.00002 0.00005 0.00003 3.13771 D100 -0.00246 0.00000 -0.00002 0.00003 0.00002 -0.00244 D101 -0.00006 -0.00000 -0.00001 0.00001 0.00000 -0.00006 D102 -3.14074 -0.00000 -0.00003 0.00003 0.00000 -3.14074 D103 3.14009 0.00000 -0.00001 0.00002 0.00001 3.14010 D104 -0.00059 -0.00000 -0.00003 0.00004 0.00001 -0.00058 D105 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00063 D106 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D107 3.14130 0.00000 0.00001 -0.00000 0.00000 3.14131 D108 -0.00086 0.00000 0.00001 -0.00002 -0.00000 -0.00087 D109 0.00005 -0.00000 0.00003 -0.00004 -0.00001 0.00004 D110 3.14118 -0.00000 -0.00002 0.00002 -0.00000 3.14118 D111 -3.14097 -0.00000 0.00002 -0.00002 -0.00000 -3.14097 D112 0.00016 0.00000 -0.00003 0.00004 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000326 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.005635 0.000006 NO RMS Displacement 0.000780 0.000004 NO Predicted change in Energy=-1.007175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676108 5.297885 7.288930 2 9 0 -1.139360 7.908014 3.758448 3 9 0 3.816690 9.713443 3.891180 4 8 0 3.132116 5.686688 4.876405 5 1 0 3.389126 5.428877 3.965121 6 7 0 5.365267 7.364044 0.982872 7 7 0 4.539440 5.973536 2.544805 8 7 0 5.013052 7.103493 3.123540 9 7 0 2.003860 7.550366 8.467437 10 7 0 -0.399784 9.353116 15.460593 11 6 0 4.770803 6.181325 1.262491 12 6 0 5.494998 7.917975 2.173635 13 6 0 4.923940 7.275009 4.563913 14 6 0 3.514868 7.000979 5.051680 15 6 0 2.372283 8.051387 4.904141 16 6 0 1.031854 7.532914 4.537381 17 6 0 0.075738 8.368239 4.098020 18 6 0 0.271635 9.800624 4.217746 19 6 0 1.548657 10.217771 4.191911 20 6 0 2.585640 9.405266 4.364621 21 6 0 3.012263 7.630423 6.282499 22 6 0 2.260614 6.940038 7.350179 23 6 0 1.043673 5.497479 8.871341 24 6 0 1.311679 6.748429 9.347466 25 6 0 0.937443 7.291378 10.666342 26 6 0 0.276597 6.509140 11.619515 27 6 0 -0.069643 7.034346 12.851590 28 6 0 0.243653 8.362889 13.153998 29 6 0 0.904782 9.153510 12.210754 30 6 0 1.246185 8.618359 10.980476 31 6 0 -0.112523 8.911174 14.430568 32 1 0 4.501174 5.454082 0.510229 33 1 0 5.917388 8.887690 2.391191 34 1 0 0.828370 6.475820 4.639542 35 1 0 -0.577642 10.418078 4.503469 36 1 0 3.613071 8.436495 6.690090 37 1 0 0.519214 4.687912 9.355949 38 1 0 0.029024 5.476167 11.403710 39 1 0 -0.581283 6.420730 13.583937 40 1 0 1.147462 10.183431 12.445765 41 1 0 1.758258 9.224066 10.243604 42 1 0 5.252704 8.281084 4.805281 43 1 0 5.585608 6.552329 5.048633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215738 0.000000 3 F 5.968580 5.276326 0.000000 4 O 2.844539 4.942633 4.201674 0.000000 5 H 3.741563 5.166819 4.306481 0.981305 0.000000 6 N 7.592448 7.092947 4.046729 4.791668 4.067409 7 N 5.582284 6.120776 4.040049 2.738467 1.907138 8 N 5.634348 6.237189 2.971934 2.935607 2.479865 9 N 2.563195 5.672946 5.376559 4.200211 5.166288 10 N 9.355763 11.814207 12.319083 11.744873 12.724047 11 C 6.831953 6.643891 4.505130 3.998792 3.127207 12 C 6.900365 6.821029 2.998397 4.226916 3.720179 13 C 4.677942 6.149233 2.761255 2.414756 2.474350 14 C 3.359591 4.914977 2.965690 1.380066 1.915183 15 C 3.708591 3.696594 2.423805 2.483932 2.965348 16 C 3.602976 2.337008 3.595497 2.816840 3.211104 17 C 4.708521 1.342974 3.980839 4.139813 4.431259 18 C 5.628443 2.404960 3.561133 5.053776 5.375383 19 C 5.814899 3.570476 2.342811 4.848360 5.135394 20 C 5.123418 4.060151 1.354476 3.793202 4.076379 21 C 2.870356 4.866607 3.271771 2.401993 3.218551 22 C 1.744151 5.039576 4.698705 2.906881 3.875018 23 C 1.715761 6.059536 7.089850 4.511863 5.438460 24 C 2.544495 6.212032 6.696077 4.942840 5.918331 25 C 3.990808 7.239637 7.749792 6.396482 7.374687 26 C 4.709537 8.109140 9.084436 7.368850 8.333340 27 C 6.083266 9.197435 10.127689 8.698909 9.670054 28 C 6.770908 9.507681 10.019501 9.166451 10.145831 29 C 6.299613 8.784716 8.832216 8.412641 9.382713 30 C 4.983763 7.638920 7.620028 7.029304 7.998762 31 C 8.201100 10.768234 11.276571 10.592781 11.572100 32 H 7.345487 6.956171 5.481012 4.581694 3.629540 33 H 7.406956 7.254436 2.710122 4.917361 4.564291 34 H 3.020835 2.588332 4.469039 2.446647 2.847526 35 H 6.249364 2.677873 4.492390 6.023906 6.396655 36 H 3.736482 5.608869 3.083173 3.328995 4.064649 37 H 2.446025 6.667228 8.123608 5.281205 6.151947 38 H 4.435773 8.107344 9.420140 7.230436 8.162422 39 H 6.781128 9.953074 11.141529 9.494696 10.453207 40 H 7.123270 9.266960 8.973661 9.025229 9.977583 41 H 4.914442 7.223948 6.695516 6.573230 7.515487 42 H 5.278260 6.487952 2.224717 3.351543 3.509113 43 H 4.677259 6.980519 3.802816 2.607416 2.694564 6 7 8 9 10 6 N 0.000000 7 N 2.248363 0.000000 8 N 2.185040 1.355007 0.000000 9 N 8.206856 6.632732 6.149160 0.000000 10 N 15.709762 14.234995 13.658787 7.611283 0.000000 11 C 1.352922 1.319483 2.091072 7.838463 15.439603 12 C 1.319691 2.198114 1.340886 7.206604 14.606551 13 C 3.609231 2.432791 1.453284 4.882642 12.304397 14 C 4.484528 2.896517 2.443928 3.775231 11.366728 15 C 4.980637 3.818443 3.323056 3.617159 10.991702 16 C 5.607274 4.324949 4.246562 4.048511 11.165987 17 C 6.220263 5.298275 5.189052 4.845450 11.415085 18 C 6.507413 5.971558 5.563527 5.111178 11.271764 19 C 5.745276 5.447135 4.779349 5.059880 11.468533 20 C 4.830025 4.348085 3.568020 4.540069 11.490695 21 C 5.804621 4.364390 3.776219 2.407746 9.942190 22 C 7.096566 5.405441 5.046494 1.298726 8.870145 23 C 9.186304 7.243761 7.167458 2.302052 7.769669 24 C 9.315416 7.569353 7.250068 1.377196 6.861765 25 C 10.648027 8.981673 8.575531 2.457539 5.387373 26 C 11.822165 10.040372 9.745196 3.742083 4.826963 27 C 13.058078 11.340140 10.976043 4.877139 3.506078 28 C 13.242542 11.692638 11.177805 5.071723 2.591320 29 C 12.213248 10.805255 10.181252 4.217873 3.507590 30 C 10.885413 9.434043 8.843955 2.833733 4.829133 31 C 14.602750 13.097398 12.545441 6.472233 1.157058 32 H 2.148954 2.100189 3.132406 8.599311 16.209109 33 H 2.147021 3.227171 2.130145 7.350163 14.523516 34 H 5.894371 4.290951 4.494863 4.145987 11.264206 35 H 7.552476 7.055130 6.644286 5.531815 11.010193 36 H 6.065697 4.909961 4.056737 2.556119 9.688391 37 H 10.037645 8.012910 8.054348 3.344738 7.737917 38 H 11.858897 9.953463 9.800507 4.101704 5.627869 39 H 13.965605 12.177201 11.882030 5.842740 3.486212 40 H 12.535419 11.280858 10.551430 4.847014 3.488922 41 H 10.110952 8.807521 8.110846 2.452827 5.647191 42 H 3.932485 3.308062 2.066980 4.949780 12.109317 43 H 4.151848 2.774640 2.082687 5.051061 12.332000 11 12 13 14 15 11 C 0.000000 12 C 2.090597 0.000000 13 C 3.481233 2.540265 0.000000 14 C 4.075189 3.611778 1.516078 0.000000 15 C 4.744644 4.150279 2.688767 1.559046 0.000000 16 C 5.150868 5.065099 3.900712 2.590911 1.483266 17 C 5.904783 5.768395 4.991720 3.821843 2.454455 18 C 6.486554 5.916611 5.304951 4.364862 2.818456 19 C 5.937730 4.993607 4.493414 3.866904 2.424635 20 C 4.979151 3.934059 3.169442 2.667604 1.472954 21 C 5.512970 4.809306 2.595065 1.470961 1.576913 22 C 6.628472 6.181765 3.868952 2.619153 2.688990 23 C 8.500220 8.398355 6.063829 4.791360 4.901665 24 C 8.812149 8.386409 6.017316 4.834418 4.750338 25 C 10.215639 9.658675 7.289174 6.184810 5.986596 26 C 11.294836 10.883069 8.483270 7.339262 7.201852 27 C 12.588279 12.073308 9.678810 8.584196 8.376116 28 C 12.909774 12.179613 9.842669 8.843258 8.525740 29 C 11.985177 11.105872 8.840620 7.918224 7.533579 30 C 10.620796 9.803235 7.516831 6.550837 6.205755 31 C 14.307243 13.515293 11.197940 10.235738 9.882626 32 H 1.080500 3.134545 4.463951 4.898006 5.530337 33 H 3.148497 1.079857 2.882429 4.050923 4.425165 34 H 5.199422 5.471557 4.173501 2.768198 2.221732 35 H 7.553800 6.968185 6.336398 5.359640 3.803134 36 H 5.990407 4.920252 2.754642 2.180536 2.208500 37 H 9.263388 9.315438 7.004162 5.731575 5.879237 38 H 11.217221 11.001527 8.601096 7.404353 7.373399 39 H 13.435779 13.013759 10.601797 9.482328 9.312435 40 H 12.418176 11.382004 9.211096 8.390775 7.932332 41 H 9.949578 8.988521 6.788170 5.914716 5.501097 42 H 4.146393 2.667605 1.085602 2.172431 2.891255 43 H 3.890556 3.184151 1.093172 2.118787 3.548733 16 17 18 19 20 16 C 0.000000 17 C 1.343490 0.000000 18 C 2.413008 1.450667 0.000000 19 C 2.755884 2.366236 1.343676 0.000000 20 C 2.439221 2.728756 2.352127 1.328656 0.000000 21 C 2.641395 3.733565 4.060052 3.634154 2.647704 22 C 3.126209 4.170130 4.685203 4.607069 3.885428 23 C 4.788145 5.653561 6.385064 6.665826 6.161087 24 C 4.881663 5.630988 6.059011 6.218701 5.788826 25 C 6.134444 6.711559 6.951547 7.131312 6.848121 26 C 7.195495 7.750451 8.100622 8.398892 8.145718 27 C 8.401662 8.855812 9.072597 9.367131 9.203284 28 C 8.692307 9.057537 9.051214 9.244601 9.155578 29 C 7.843667 8.192705 8.044116 8.114744 8.028105 30 C 6.537400 6.985751 6.934120 6.980991 6.795801 31 C 10.054071 10.348515 10.258676 10.454512 10.433001 32 H 5.707511 6.399143 7.108242 6.705585 5.842727 33 H 5.505451 6.108024 6.003689 4.908922 3.906770 34 H 1.081337 2.107357 3.397380 3.836846 3.427132 35 H 3.303907 2.189322 1.088190 2.158318 3.324368 36 H 3.480416 4.385910 4.374760 3.698061 2.720651 37 H 5.619202 6.433297 7.252741 7.635862 7.171953 38 H 7.237565 7.857441 8.390343 8.763683 8.457120 39 H 9.256313 9.706034 9.993832 10.352020 10.194736 40 H 8.341531 8.609783 8.283352 8.263671 8.244925 41 H 5.995718 6.428960 6.233252 6.136316 5.939684 42 H 4.295009 5.225781 5.240730 4.224565 2.927661 43 H 4.686107 5.878764 6.283319 5.519639 4.196061 21 22 23 24 25 21 C 0.000000 22 C 1.477006 0.000000 23 C 3.889331 2.424016 0.000000 24 C 3.614405 2.219537 1.365063 0.000000 25 C 4.861883 3.587639 2.539958 1.474544 0.000000 26 C 6.101220 4.727497 3.027264 2.508159 1.398983 27 C 7.280550 5.975325 4.409514 3.777391 2.419834 28 C 7.444408 6.306897 5.214572 4.270463 2.796054 29 C 6.473443 5.510256 4.953537 3.761435 2.419465 30 C 5.115275 4.126122 3.772182 2.483476 1.398171 31 C 8.820183 7.723280 6.625338 5.704712 4.230315 32 H 6.346055 7.349360 9.047894 9.483932 10.918903 33 H 5.016248 6.461958 8.788570 8.612708 9.789084 34 H 2.966784 3.100706 4.348750 4.740511 6.082709 35 H 4.880921 5.315658 6.776375 6.363974 7.074796 36 H 1.084828 2.122319 4.471853 3.899695 4.927560 37 H 4.931507 3.482479 1.079491 2.207669 2.944500 38 H 6.306135 4.853249 2.728161 2.737150 2.159613 39 H 8.227267 6.870647 5.069658 4.651707 3.402487 40 H 6.926845 6.141963 5.894526 4.628787 3.402121 41 H 4.450009 3.720357 4.034996 2.670445 2.141898 42 H 2.761360 4.150604 6.480528 6.205816 7.345273 43 H 3.050707 4.062390 6.029509 6.065055 7.328729 26 27 28 29 30 26 C 0.000000 27 C 1.383377 0.000000 28 C 2.406680 1.398081 0.000000 29 C 2.781523 2.418890 1.397098 0.000000 30 C 2.407753 2.782367 2.407184 1.384386 0.000000 31 C 3.717956 2.453058 1.434262 2.453816 3.719537 32 H 11.932160 13.255142 13.654762 12.787575 11.411997 33 H 11.074203 12.194234 12.178042 11.028176 9.781027 34 H 7.001828 8.279862 8.740646 8.031133 6.706153 35 H 8.163800 9.022130 8.929165 7.949777 6.965412 36 H 6.256675 7.313855 7.289753 6.190853 4.903329 37 H 2.915385 4.251119 5.292123 5.314145 4.314625 38 H 1.083927 2.129322 3.382712 3.865374 3.396171 39 H 2.145396 1.083805 2.153450 3.400310 3.866163 40 H 3.865425 3.400408 2.152403 1.083911 2.146222 41 H 3.385155 3.864930 3.392057 2.145478 1.082627 42 H 8.621787 9.727529 9.736445 8.631719 7.368785 43 H 8.447719 9.648851 9.874794 8.942720 7.634516 31 32 33 34 35 31 C 0.000000 32 H 15.066967 0.000000 33 H 13.465027 4.163333 0.000000 34 H 10.133134 5.620023 6.063852 0.000000 35 H 10.051586 8.147490 6.999230 4.187695 0.000000 36 H 8.603509 6.919118 4.898365 3.975368 5.125433 37 H 6.632253 9.730867 9.761468 5.053384 7.588443 38 H 4.580521 11.775760 11.293219 6.884201 8.509045 39 H 2.671859 14.060142 13.175589 9.054963 9.921376 40 H 2.673134 13.269180 11.203820 8.647851 8.130874 41 H 4.596562 10.792356 8.892238 6.310552 6.311200 42 H 11.037609 5.196557 2.576355 4.781337 6.216974 43 H 11.227356 4.793668 3.553306 4.775408 7.295675 36 37 38 39 40 36 H 0.000000 37 H 5.543521 0.000000 38 H 6.620207 2.248323 0.000000 39 H 8.317513 4.699961 2.453174 0.000000 40 H 6.500678 6.335803 4.949254 4.294406 0.000000 41 H 4.085102 4.785379 4.287522 4.948734 2.478501 42 H 2.503009 7.485011 8.870945 10.703323 8.879692 43 H 3.183608 6.906328 8.510038 10.530872 9.359466 41 42 43 41 H 0.000000 42 H 6.532666 0.000000 43 H 6.983875 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184849 0.0636854 0.0615247 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3366091521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000394 -0.000171 0.000282 Rot= 1.000000 0.000009 0.000002 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1041 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2824 128. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062287 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028169 -0.000050653 0.000012739 2 9 0.000104022 0.000042175 0.000024096 3 9 0.000110937 0.000011343 -0.000014896 4 8 0.000016158 -0.000043619 -0.000048924 5 1 0.000000437 -0.000019394 -0.000013147 6 7 -0.000010831 0.000070328 0.000065257 7 7 -0.000041202 -0.000072091 0.000004772 8 7 -0.000036365 0.000065216 0.000082001 9 7 0.000017542 -0.000002880 -0.000038372 10 7 -0.000052986 0.000069123 0.000195677 11 6 0.000032262 0.000000823 0.000052092 12 6 0.000050343 -0.000026095 -0.000169778 13 6 0.000041085 -0.000045942 -0.000049709 14 6 -0.000008558 0.000110320 0.000042335 15 6 -0.000031618 -0.000027753 0.000047513 16 6 0.000076971 0.000021056 0.000022508 17 6 -0.000173217 -0.000059304 -0.000084524 18 6 0.000030978 0.000024059 0.000035778 19 6 0.000050078 -0.000065088 -0.000067627 20 6 -0.000152900 0.000047248 0.000050589 21 6 -0.000000015 0.000000099 -0.000058650 22 6 -0.000035173 0.000056651 0.000043713 23 6 -0.000022794 -0.000007066 -0.000035215 24 6 -0.000000980 -0.000020312 0.000030998 25 6 -0.000002611 -0.000030359 -0.000012052 26 6 -0.000012134 -0.000005073 0.000012647 27 6 0.000002590 -0.000010302 -0.000010295 28 6 -0.000000826 -0.000007642 0.000008245 29 6 0.000006387 -0.000015128 -0.000027366 30 6 0.000009556 0.000055394 0.000029364 31 6 0.000052872 -0.000057721 -0.000201972 32 1 -0.000003031 0.000003888 0.000009848 33 1 -0.000013107 -0.000002964 0.000009399 34 1 -0.000009576 0.000005973 0.000016925 35 1 -0.000004220 -0.000008693 0.000020465 36 1 0.000001290 -0.000007109 0.000001975 37 1 -0.000001897 0.000020800 0.000009348 38 1 -0.000002231 0.000010153 0.000001514 39 1 -0.000000738 -0.000000427 -0.000001992 40 1 0.000000999 0.000002195 0.000001290 41 1 -0.000003968 -0.000008045 0.000004117 42 1 0.000017620 -0.000012844 0.000005445 43 1 -0.000029318 -0.000010340 -0.000006132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201972 RMS 0.000050652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213742 RMS 0.000026166 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -7.47D-07 DEPred=-1.01D-06 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-03 DXNew= 3.9290D-01 1.6185D-02 Trust test= 7.41D-01 RLast= 5.40D-03 DXMaxT set to 2.34D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00394 0.00991 0.01055 0.01103 0.01174 Eigenvalues --- 0.01448 0.01593 0.01632 0.01645 0.01754 Eigenvalues --- 0.01803 0.01852 0.01885 0.01994 0.02114 Eigenvalues --- 0.02117 0.02123 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02233 0.02235 0.02240 Eigenvalues --- 0.02326 0.02387 0.02403 0.02498 0.02528 Eigenvalues --- 0.02555 0.02571 0.02634 0.02703 0.02941 Eigenvalues --- 0.04439 0.04601 0.05386 0.05672 0.06513 Eigenvalues --- 0.08163 0.09159 0.09230 0.11188 0.12738 Eigenvalues --- 0.13304 0.15716 0.15916 0.15980 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16019 Eigenvalues --- 0.16523 0.17611 0.17790 0.20305 0.20954 Eigenvalues --- 0.22022 0.22851 0.22922 0.23204 0.23263 Eigenvalues --- 0.23874 0.23999 0.24313 0.24433 0.24589 Eigenvalues --- 0.24927 0.24988 0.25000 0.25881 0.26061 Eigenvalues --- 0.28135 0.29589 0.30262 0.30526 0.30852 Eigenvalues --- 0.32647 0.33237 0.33828 0.34375 0.34980 Eigenvalues --- 0.35031 0.35236 0.35337 0.35363 0.35420 Eigenvalues --- 0.35458 0.35474 0.35636 0.35725 0.35800 Eigenvalues --- 0.35916 0.35994 0.36008 0.36551 0.40349 Eigenvalues --- 0.42101 0.42727 0.44188 0.45999 0.46077 Eigenvalues --- 0.47015 0.47701 0.48001 0.48358 0.49310 Eigenvalues --- 0.50018 0.51223 0.51981 0.52499 0.53190 Eigenvalues --- 0.54669 0.55963 0.56485 0.58876 0.60492 Eigenvalues --- 0.62311 0.64870 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.67893515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64462 -0.26838 -0.28806 -0.15612 0.07917 RFO-DIIS coefs: 0.02669 -0.03792 Iteration 1 RMS(Cart)= 0.00166319 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00004 -0.00002 0.00012 0.00010 3.29607 R2 3.24232 0.00000 -0.00003 0.00004 0.00001 3.24233 R3 2.53785 -0.00011 0.00001 -0.00025 -0.00024 2.53761 R4 2.55959 0.00011 0.00007 0.00021 0.00029 2.55987 R5 1.85440 0.00002 0.00001 0.00012 0.00014 1.85453 R6 2.60795 0.00006 -0.00009 0.00017 0.00008 2.60802 R7 2.55665 0.00003 -0.00002 0.00002 0.00000 2.55665 R8 2.49385 -0.00010 -0.00002 -0.00022 -0.00024 2.49361 R9 2.56059 0.00002 -0.00001 0.00006 0.00005 2.56065 R10 2.49346 -0.00002 -0.00000 -0.00003 -0.00004 2.49343 R11 2.53391 0.00007 0.00002 0.00017 0.00019 2.53410 R12 2.74631 -0.00006 0.00019 -0.00029 -0.00010 2.74621 R13 2.45424 -0.00003 -0.00001 -0.00007 -0.00007 2.45417 R14 2.60252 0.00002 0.00008 -0.00003 0.00005 2.60258 R15 2.18652 0.00021 0.00035 -0.00019 0.00016 2.18668 R16 2.04185 -0.00001 -0.00005 0.00001 -0.00004 2.04181 R17 2.04063 -0.00001 -0.00004 0.00001 -0.00003 2.04061 R18 2.86497 0.00000 0.00021 -0.00009 0.00012 2.86510 R19 2.05149 -0.00000 -0.00002 -0.00001 -0.00003 2.05146 R20 2.06580 -0.00001 -0.00007 0.00002 -0.00005 2.06574 R21 2.94617 -0.00001 0.00030 -0.00011 0.00019 2.94636 R22 2.77971 0.00001 -0.00023 0.00011 -0.00012 2.77960 R23 2.80297 -0.00003 -0.00027 0.00005 -0.00021 2.80275 R24 2.78348 -0.00000 -0.00034 0.00022 -0.00013 2.78335 R25 2.97993 -0.00003 0.00017 -0.00013 0.00004 2.97997 R26 2.53883 0.00003 0.00007 0.00004 0.00011 2.53894 R27 2.04343 -0.00000 -0.00003 0.00002 -0.00001 2.04342 R28 2.74136 0.00001 -0.00024 0.00009 -0.00015 2.74122 R29 2.53918 0.00001 0.00028 -0.00013 0.00015 2.53933 R30 2.05638 0.00000 0.00001 0.00002 0.00004 2.05642 R31 2.51080 -0.00007 0.00023 -0.00022 0.00001 2.51080 R32 2.79114 0.00002 -0.00004 0.00009 0.00005 2.79118 R33 2.05003 -0.00000 -0.00005 0.00003 -0.00002 2.05001 R34 2.57960 0.00000 0.00001 0.00000 0.00001 2.57961 R35 2.03994 -0.00001 -0.00003 0.00000 -0.00003 2.03991 R36 2.78648 0.00000 0.00001 -0.00001 -0.00000 2.78648 R37 2.64369 0.00001 0.00003 -0.00001 0.00002 2.64371 R38 2.64216 0.00004 0.00008 0.00003 0.00011 2.64227 R39 2.61420 -0.00001 -0.00008 0.00001 -0.00007 2.61414 R40 2.04833 -0.00001 -0.00005 0.00002 -0.00003 2.04830 R41 2.64199 0.00001 0.00004 -0.00001 0.00003 2.64202 R42 2.04809 -0.00000 -0.00002 0.00002 0.00000 2.04810 R43 2.64013 0.00000 0.00001 -0.00000 0.00001 2.64014 R44 2.71036 -0.00000 0.00001 0.00000 0.00001 2.71038 R45 2.61611 -0.00003 -0.00008 -0.00002 -0.00010 2.61601 R46 2.04829 0.00000 -0.00001 0.00003 0.00002 2.04832 R47 2.04587 -0.00001 -0.00004 0.00001 -0.00004 2.04583 A1 1.55241 -0.00001 0.00009 -0.00012 -0.00002 1.55239 A2 1.87078 0.00003 -0.00019 0.00030 0.00011 1.87089 A3 1.79635 0.00000 -0.00009 -0.00002 -0.00011 1.79624 A4 1.79514 -0.00005 -0.00002 -0.00021 -0.00023 1.79491 A5 1.90667 0.00001 -0.00004 0.00009 0.00005 1.90671 A6 2.09474 -0.00008 0.00017 -0.00048 -0.00031 2.09443 A7 2.28164 0.00007 -0.00013 0.00039 0.00027 2.28191 A8 1.95566 0.00000 -0.00004 0.00003 -0.00001 1.95565 A9 1.99936 0.00004 0.00008 0.00018 0.00026 1.99962 A10 2.15813 -0.00001 0.00001 -0.00009 -0.00008 2.15805 A11 2.12569 -0.00003 -0.00009 -0.00009 -0.00018 2.12551 A12 1.92721 -0.00000 0.00007 -0.00003 0.00004 1.92724 A13 2.21076 0.00001 -0.00001 0.00004 0.00003 2.21080 A14 2.14520 -0.00001 -0.00006 -0.00001 -0.00007 2.14512 A15 1.93321 -0.00008 0.00043 -0.00067 -0.00024 1.93297 A16 1.88721 0.00002 -0.00031 0.00041 0.00010 1.88732 A17 1.90110 0.00003 0.00028 -0.00020 0.00008 1.90118 A18 1.95783 0.00004 -0.00015 0.00045 0.00029 1.95812 A19 1.87591 -0.00000 -0.00015 -0.00014 -0.00029 1.87562 A20 1.90792 -0.00001 -0.00009 0.00015 0.00006 1.90797 A21 1.97039 -0.00005 0.00026 -0.00060 -0.00034 1.97005 A22 2.01126 0.00001 0.00017 -0.00016 0.00001 2.01128 A23 2.00317 0.00002 -0.00030 0.00045 0.00015 2.00332 A24 2.12812 0.00003 -0.00036 0.00043 0.00007 2.12820 A25 2.10532 0.00003 0.00005 0.00028 0.00033 2.10564 A26 2.03778 0.00000 -0.00013 -0.00016 -0.00029 2.03749 A27 2.15052 -0.00002 -0.00011 0.00002 -0.00009 2.15043 A28 1.94080 0.00001 0.00023 -0.00002 0.00021 1.94102 A29 2.08240 -0.00000 -0.00012 0.00007 -0.00006 2.08235 A30 2.10221 -0.00000 0.00008 0.00005 0.00013 2.10234 A31 2.10210 0.00002 -0.00005 0.00016 0.00011 2.10222 A32 2.08106 -0.00000 0.00004 -0.00005 -0.00001 2.08105 A33 2.09994 -0.00001 0.00001 -0.00012 -0.00011 2.09984 A34 2.11008 0.00002 -0.00002 0.00010 0.00008 2.11016 A35 2.07307 0.00002 -0.00005 0.00007 0.00002 2.07309 A36 2.08384 -0.00005 0.00008 -0.00025 -0.00017 2.08367 A37 2.01894 0.00001 0.00046 -0.00012 0.00034 2.01928 A38 2.06751 -0.00001 -0.00023 -0.00002 -0.00026 2.06726 A39 2.17807 0.00000 -0.00014 0.00006 -0.00008 2.17799 A40 2.15246 0.00001 -0.00067 0.00032 -0.00036 2.15210 A41 2.05874 -0.00003 -0.00033 0.00006 -0.00027 2.05847 A42 2.12326 0.00003 -0.00015 0.00005 -0.00010 2.12315 A43 2.09053 -0.00000 0.00055 -0.00016 0.00039 2.09092 A44 2.18796 0.00001 -0.00013 0.00017 0.00004 2.18800 A45 2.02985 -0.00001 -0.00008 0.00005 -0.00003 2.02982 A46 2.15327 -0.00000 -0.00027 0.00008 -0.00019 2.15308 A47 1.93352 0.00001 -0.00003 0.00001 -0.00002 1.93349 A48 1.93645 -0.00001 0.00026 -0.00019 0.00007 1.93652 A49 1.98933 0.00000 -0.00003 0.00005 0.00002 1.98934 A50 2.19598 0.00000 -0.00020 0.00010 -0.00010 2.19588 A51 2.09764 -0.00001 0.00023 -0.00015 0.00008 2.09772 A52 1.93470 0.00001 -0.00010 0.00010 0.00000 1.93470 A53 2.10119 0.00002 0.00007 0.00009 0.00016 2.10135 A54 2.24729 -0.00002 0.00004 -0.00020 -0.00016 2.24713 A55 1.99261 -0.00000 0.00008 -0.00007 0.00001 1.99262 A56 2.07680 -0.00000 0.00003 -0.00004 -0.00001 2.07680 A57 2.21377 0.00001 -0.00011 0.00011 -0.00000 2.21377 A58 2.12164 0.00000 -0.00009 0.00008 -0.00001 2.12163 A59 2.08792 -0.00000 0.00003 -0.00003 -0.00000 2.08792 A60 2.07363 -0.00000 0.00006 -0.00005 0.00001 2.07364 A61 2.10919 -0.00000 -0.00004 0.00003 -0.00001 2.10919 A62 2.10030 0.00000 0.00005 -0.00004 0.00001 2.10031 A63 2.07369 -0.00000 -0.00002 0.00001 -0.00001 2.07368 A64 2.09131 0.00000 -0.00004 0.00004 0.00000 2.09132 A65 2.10020 -0.00000 -0.00005 0.00003 -0.00001 2.10019 A66 2.09167 0.00000 0.00008 -0.00007 0.00001 2.09168 A67 2.09181 0.00000 0.00009 -0.00009 0.00000 2.09182 A68 2.09455 0.00000 -0.00005 0.00003 -0.00002 2.09453 A69 2.09682 -0.00000 -0.00004 0.00006 0.00001 2.09683 A70 2.09201 0.00000 -0.00005 0.00008 0.00003 2.09204 A71 2.09126 -0.00000 0.00008 -0.00010 -0.00001 2.09124 A72 2.09992 -0.00000 -0.00003 0.00002 -0.00001 2.09990 A73 2.10841 -0.00000 -0.00003 -0.00001 -0.00004 2.10837 A74 2.07432 -0.00000 0.00008 -0.00008 -0.00000 2.07432 A75 2.10045 0.00001 -0.00005 0.00009 0.00004 2.10049 A76 3.14129 -0.00003 0.00027 -0.00063 -0.00037 3.14093 A77 3.14185 0.00001 -0.00012 0.00062 0.00049 3.14235 D1 0.01084 0.00002 -0.00021 0.00047 0.00026 0.01109 D2 3.12895 0.00001 -0.00048 0.00047 -0.00001 3.12894 D3 -0.00987 -0.00002 0.00028 -0.00049 -0.00022 -0.01009 D4 3.13569 -0.00001 0.00013 -0.00020 -0.00007 3.13562 D5 -0.80551 0.00001 -0.00065 0.00052 -0.00013 -0.80563 D6 1.75123 -0.00000 -0.00069 0.00021 -0.00048 1.75075 D7 2.97300 -0.00000 -0.00068 0.00025 -0.00043 2.97256 D8 -0.00884 0.00002 -0.00026 0.00055 0.00029 -0.00854 D9 3.13353 -0.00000 -0.00013 0.00006 -0.00007 3.13346 D10 0.00903 -0.00002 0.00038 -0.00062 -0.00025 0.00878 D11 -3.12630 0.00000 -0.00019 0.00034 0.00015 -3.12615 D12 0.00103 0.00000 0.00020 -0.00015 0.00005 0.00108 D13 3.12693 0.00001 0.00053 -0.00009 0.00044 3.12738 D14 0.00494 -0.00001 0.00004 -0.00025 -0.00021 0.00473 D15 -3.13741 0.00001 -0.00009 0.00023 0.00014 -3.13727 D16 -0.00668 0.00001 -0.00038 0.00052 0.00013 -0.00655 D17 3.12892 -0.00001 0.00016 -0.00040 -0.00024 3.12868 D18 -3.13034 0.00001 -0.00076 0.00045 -0.00031 -3.13066 D19 0.00526 -0.00001 -0.00022 -0.00047 -0.00069 0.00457 D20 -0.88048 0.00001 -0.00000 -0.00012 -0.00012 -0.88060 D21 -3.03232 -0.00000 0.00012 -0.00052 -0.00040 -3.03272 D22 1.17919 -0.00002 0.00024 -0.00081 -0.00057 1.17862 D23 2.24155 0.00001 0.00041 -0.00004 0.00037 2.24193 D24 0.08972 -0.00000 0.00053 -0.00044 0.00009 0.08981 D25 -1.98196 -0.00002 0.00065 -0.00073 -0.00008 -1.98204 D26 -0.00862 -0.00001 0.00009 -0.00031 -0.00022 -0.00884 D27 -3.12819 -0.00001 0.00034 -0.00031 0.00003 -3.12815 D28 0.00073 -0.00000 0.00014 -0.00009 0.00005 0.00078 D29 -3.13935 0.00000 -0.00001 0.00009 0.00008 -3.13927 D30 1.14066 -0.00001 0.00164 -0.00072 0.00092 1.14158 D31 -1.37182 0.00001 0.00145 -0.00012 0.00134 -1.37048 D32 -2.67930 -0.00000 0.00154 -0.00038 0.00115 -2.67814 D33 -3.03200 -0.00001 0.00144 -0.00036 0.00108 -3.03092 D34 0.73870 0.00001 0.00126 0.00024 0.00150 0.74021 D35 -0.56877 -0.00000 0.00134 -0.00003 0.00132 -0.56746 D36 -0.93430 0.00000 0.00114 -0.00000 0.00114 -0.93316 D37 2.83640 0.00002 0.00096 0.00060 0.00156 2.83796 D38 1.52893 0.00001 0.00104 0.00033 0.00137 1.53030 D39 -0.04539 0.00002 -0.00028 0.00038 0.00011 -0.04528 D40 -2.56751 0.00003 -0.00033 0.00066 0.00034 -2.56718 D41 2.45362 -0.00002 -0.00007 -0.00037 -0.00044 2.45318 D42 -0.06851 -0.00001 -0.00012 -0.00009 -0.00021 -0.06871 D43 0.09725 -0.00001 -0.00056 0.00041 -0.00016 0.09709 D44 2.66502 -0.00001 -0.00039 0.00041 0.00003 2.66505 D45 -2.35416 0.00001 -0.00067 0.00044 -0.00022 -2.35439 D46 0.21361 0.00001 -0.00049 0.00045 -0.00004 0.21357 D47 -2.87839 0.00002 0.00091 0.00047 0.00138 -2.87701 D48 0.27668 0.00002 0.00103 0.00056 0.00159 0.27827 D49 -0.28482 0.00000 0.00085 0.00024 0.00110 -0.28372 D50 2.87026 0.00001 0.00097 0.00033 0.00130 2.87156 D51 2.28535 0.00001 0.00119 0.00041 0.00160 2.28695 D52 -0.84277 0.00001 0.00131 0.00050 0.00181 -0.84095 D53 0.08147 -0.00001 -0.00142 -0.00040 -0.00182 0.07965 D54 3.06933 -0.00002 -0.00098 -0.00074 -0.00172 3.06761 D55 -2.47048 -0.00001 -0.00136 -0.00009 -0.00145 -2.47192 D56 0.51738 -0.00001 -0.00092 -0.00043 -0.00135 0.51603 D57 1.24992 -0.00001 -0.00163 -0.00026 -0.00190 1.24803 D58 -2.04540 -0.00001 -0.00119 -0.00061 -0.00180 -2.04720 D59 -0.19865 -0.00001 -0.00015 -0.00037 -0.00052 -0.19916 D60 -2.55604 0.00000 -0.00022 -0.00015 -0.00038 -2.55642 D61 2.31819 -0.00000 0.00026 -0.00020 0.00006 2.31825 D62 -0.03920 0.00001 0.00019 0.00001 0.00020 -0.03900 D63 3.13697 0.00000 -0.00014 0.00011 -0.00004 3.13694 D64 -0.19937 -0.00000 -0.00008 -0.00033 -0.00042 -0.19979 D65 -0.01825 0.00000 -0.00026 0.00002 -0.00024 -0.01849 D66 2.92859 -0.00000 -0.00020 -0.00042 -0.00062 2.92797 D67 -2.83386 0.00001 -0.00043 0.00010 -0.00033 -2.83420 D68 0.50410 0.00000 -0.00087 0.00051 -0.00036 0.50375 D69 0.49834 0.00001 -0.00049 0.00053 0.00003 0.49837 D70 -2.44688 0.00001 -0.00093 0.00094 0.00001 -2.44687 D71 -0.27006 -0.00003 0.00035 -0.00074 -0.00039 -0.27045 D72 2.66110 -0.00003 0.00081 -0.00120 -0.00039 2.66072 D73 2.73344 0.00001 0.00083 0.00033 0.00116 2.73460 D74 -0.24858 0.00002 0.00039 0.00068 0.00107 -0.24751 D75 -0.12070 0.00001 0.00128 0.00026 0.00154 -0.11916 D76 2.99607 0.00000 0.00099 0.00027 0.00126 2.99733 D77 1.21275 0.00001 0.00123 0.00034 0.00157 1.21432 D78 -1.95366 0.00001 0.00094 0.00035 0.00129 -1.95237 D79 -2.71416 0.00001 0.00119 0.00020 0.00139 -2.71276 D80 0.40261 0.00000 0.00091 0.00021 0.00111 0.40373 D81 0.00745 0.00002 -0.00030 0.00044 0.00015 0.00759 D82 -3.13579 0.00001 -0.00014 0.00025 0.00011 -3.13568 D83 -3.13854 0.00000 -0.00013 0.00012 -0.00001 -3.13855 D84 0.00140 -0.00000 0.00003 -0.00008 -0.00004 0.00136 D85 -3.10094 -0.00001 -0.00040 -0.00045 -0.00085 -3.10179 D86 0.04077 -0.00001 -0.00043 -0.00044 -0.00087 0.03990 D87 0.04237 -0.00000 -0.00057 -0.00024 -0.00081 0.04156 D88 -3.09911 -0.00000 -0.00059 -0.00023 -0.00083 -3.09994 D89 -3.13965 -0.00000 -0.00003 -0.00003 -0.00006 -3.13971 D90 0.00468 -0.00000 -0.00008 -0.00004 -0.00012 0.00455 D91 0.00183 -0.00000 -0.00001 -0.00004 -0.00004 0.00179 D92 -3.13702 -0.00000 -0.00006 -0.00005 -0.00011 -3.13713 D93 3.14023 0.00000 0.00004 0.00001 0.00005 3.14029 D94 -0.00091 0.00000 0.00002 0.00002 0.00004 -0.00087 D95 -0.00125 0.00000 0.00002 0.00002 0.00004 -0.00122 D96 3.14079 0.00000 -0.00000 0.00002 0.00002 3.14081 D97 -0.00119 0.00000 -0.00000 0.00003 0.00003 -0.00116 D98 -3.14134 -0.00000 -0.00002 0.00000 -0.00002 -3.14135 D99 3.13771 0.00000 0.00005 0.00004 0.00009 3.13780 D100 -0.00244 0.00000 0.00003 0.00001 0.00005 -0.00240 D101 -0.00006 -0.00000 0.00001 -0.00001 -0.00000 -0.00006 D102 -3.14074 -0.00000 0.00001 -0.00003 -0.00002 -3.14076 D103 3.14010 0.00000 0.00002 0.00002 0.00004 3.14014 D104 -0.00058 0.00000 0.00003 -0.00000 0.00002 -0.00056 D105 0.00063 -0.00000 0.00000 -0.00001 -0.00001 0.00062 D106 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D107 3.14131 0.00000 -0.00000 0.00002 0.00001 3.14132 D108 -0.00087 0.00000 -0.00000 0.00001 0.00001 -0.00086 D109 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00003 D110 3.14118 0.00000 0.00001 -0.00000 0.00000 3.14118 D111 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14098 D112 0.00017 0.00000 0.00001 -0.00000 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000214 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.008691 0.000006 NO RMS Displacement 0.001663 0.000004 NO Predicted change in Energy=-4.730629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678868 5.296822 7.290249 2 9 0 -1.138258 7.907268 3.758941 3 9 0 3.818311 9.713209 3.893498 4 8 0 3.132668 5.686286 4.876546 5 1 0 3.388980 5.428698 3.964924 6 7 0 5.362495 7.365935 0.982002 7 7 0 4.536963 5.974796 2.543776 8 7 0 5.012005 7.104039 3.122797 9 7 0 2.004576 7.550133 8.467809 10 7 0 -0.402327 9.353729 15.459781 11 6 0 4.767531 6.183433 1.261476 12 6 0 5.493816 7.918820 2.172935 13 6 0 4.924563 7.274120 4.563389 14 6 0 3.515653 7.000518 5.052068 15 6 0 2.373109 8.051199 4.905098 16 6 0 1.032734 7.532645 4.538712 17 6 0 0.076741 8.367606 4.098208 18 6 0 0.272762 9.799983 4.216875 19 6 0 1.549783 10.217407 4.191249 20 6 0 2.586559 9.404961 4.365502 21 6 0 3.013630 7.629847 6.283109 22 6 0 2.262042 6.939529 7.350909 23 6 0 1.045572 5.496763 8.872278 24 6 0 1.312607 6.748095 9.347959 25 6 0 0.937540 7.291376 10.666461 26 6 0 0.275986 6.509400 11.619370 27 6 0 -0.070959 7.034880 12.851090 28 6 0 0.242289 8.363464 13.153429 29 6 0 0.904093 9.153831 12.210440 30 6 0 1.246221 8.618452 10.980520 31 6 0 -0.114658 8.912033 14.429670 32 1 0 4.496574 5.456967 0.508972 33 1 0 5.916952 8.888122 2.390812 34 1 0 0.828949 6.475746 4.642211 35 1 0 -0.576728 10.417556 4.501781 36 1 0 3.614747 8.435741 6.690569 37 1 0 0.521467 4.687172 9.357196 38 1 0 0.028365 5.476446 11.403597 39 1 0 -0.583157 6.421465 13.583219 40 1 0 1.146721 10.183786 12.445413 41 1 0 1.758812 9.223939 10.243855 42 1 0 5.254562 8.279578 4.805577 43 1 0 5.585840 6.550199 5.046728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.217353 0.000000 3 F 5.968216 5.277035 0.000000 4 O 2.844500 4.941924 4.201499 0.000000 5 H 3.741612 5.165426 4.306560 0.981377 0.000000 6 N 7.592386 7.089726 4.046110 4.791745 4.067613 7 N 5.581878 6.117124 4.039052 2.738082 1.906764 8 N 5.634137 6.235030 2.970968 2.935570 2.479951 9 N 2.563229 5.672600 5.375207 4.200439 5.166530 10 N 9.355806 11.812854 12.317544 11.745263 12.724449 11 C 6.831693 6.639826 4.504207 3.998582 3.127085 12 C 6.900407 6.819088 2.997914 4.227143 3.720520 13 C 4.677607 6.148643 2.760743 2.414574 2.474218 14 C 3.359437 4.914597 2.965228 1.380105 1.915345 15 C 3.709111 3.696497 2.423679 2.484060 2.965372 16 C 3.603796 2.337005 3.595914 2.816539 3.210564 17 C 4.710165 1.342846 3.981443 4.139320 4.430109 18 C 5.630383 2.404797 3.561322 5.053388 5.374237 19 C 5.816582 3.570602 2.342881 4.848321 5.134745 20 C 5.123949 4.060205 1.354627 3.793144 4.076151 21 C 2.870353 4.866885 3.270802 2.402086 3.218684 22 C 1.744207 5.039921 4.697761 2.907074 3.875241 23 C 1.715766 6.060187 7.089058 4.511958 5.438595 24 C 2.544505 6.211887 6.694892 4.943035 5.918547 25 C 3.990817 7.238929 7.748363 6.396719 7.374939 26 C 4.709534 8.108049 9.083036 7.369113 8.333618 27 C 6.083230 9.196051 10.126120 8.699154 9.670312 28 C 6.770888 9.506337 10.017787 9.166699 10.146090 29 C 6.299609 8.783676 8.830463 8.412872 9.382953 30 C 4.983825 7.638242 7.618400 7.029565 7.999034 31 C 8.201086 10.766697 11.274796 10.593052 11.572381 32 H 7.345123 6.951087 5.480023 4.581324 3.629210 33 H 7.406975 7.253264 2.709821 4.917607 4.564656 34 H 3.020650 2.588306 4.469678 2.446483 2.847593 35 H 6.251814 2.677437 4.492491 6.023702 6.395604 36 H 3.736316 5.609348 3.081715 3.329051 4.064778 37 H 2.446123 6.668146 8.122943 5.281366 6.152161 38 H 4.435769 8.106212 9.418886 7.230707 8.162712 39 H 6.781080 9.951492 11.139981 9.494946 10.453471 40 H 7.123293 9.265984 8.971849 9.025477 9.977839 41 H 4.914512 7.223625 6.693874 6.573468 7.515736 42 H 5.277880 6.488622 2.224861 3.351512 3.509218 43 H 4.676406 6.979507 3.802463 2.606407 2.693373 6 7 8 9 10 6 N 0.000000 7 N 2.248535 0.000000 8 N 2.185048 1.355035 0.000000 9 N 8.206513 6.632408 6.149211 0.000000 10 N 15.709570 14.235060 13.659330 7.611426 0.000000 11 C 1.352923 1.319464 2.090885 7.837923 15.439238 12 C 1.319563 2.198254 1.340987 7.206676 14.606976 13 C 3.609231 2.432553 1.453231 4.883339 12.305766 14 C 4.484394 2.895981 2.443742 3.775278 11.366999 15 C 4.979628 3.817008 3.322271 3.616600 10.990949 16 C 5.605784 4.322763 4.245365 4.047541 11.164475 17 C 6.217176 5.294844 5.186989 4.845433 11.414346 18 C 6.503412 5.967807 5.561074 5.111892 11.271993 19 C 5.741684 5.444002 4.777200 5.060648 11.468935 20 C 4.828200 4.346123 3.566700 4.539605 11.489956 21 C 5.804184 4.363753 3.775917 2.407791 9.942426 22 C 7.096310 5.405044 5.046414 1.298688 8.870233 23 C 9.186190 7.243497 7.167459 2.302089 7.769672 24 C 9.315178 7.569105 7.250164 1.377225 6.861829 25 C 10.647747 8.981493 8.575735 2.457557 5.387436 26 C 11.822006 10.040325 9.745523 3.742122 4.826912 27 C 13.057843 11.340081 10.976384 4.877138 3.506014 28 C 13.242175 11.692506 11.178101 5.071705 2.591412 29 C 12.212770 10.805017 10.181447 4.217843 3.507835 30 C 10.884984 9.433798 8.844117 2.833748 4.829298 31 C 14.602376 13.097305 12.545792 6.472226 1.157142 32 H 2.148892 2.100049 3.132187 8.598517 16.208352 33 H 2.146909 3.227264 2.130183 7.350293 14.524050 34 H 5.894286 4.289958 4.494589 4.143863 11.261378 35 H 7.548218 7.051364 6.641907 5.533048 11.010900 36 H 6.065216 4.909442 4.056447 2.556470 9.689100 37 H 10.037688 8.012794 8.054434 3.344721 7.737680 38 H 11.858868 9.953503 9.800886 4.101759 5.627739 39 H 13.965438 12.177209 11.882432 5.842745 3.486023 40 H 12.534864 11.280591 10.551608 4.846996 3.489263 41 H 10.110422 8.807171 8.110901 2.452829 5.647411 42 H 3.932699 3.307977 2.066997 4.950398 12.110584 43 H 4.151783 2.774166 2.082675 5.052635 12.334893 11 12 13 14 15 11 C 0.000000 12 C 2.090410 0.000000 13 C 3.480932 2.540465 0.000000 14 C 4.074728 3.611899 1.516143 0.000000 15 C 4.743183 4.149826 2.688965 1.559146 0.000000 16 C 5.148724 5.064315 3.900484 2.590672 1.483153 17 C 5.900946 5.766523 4.991340 3.821635 2.454484 18 C 6.482034 5.914041 5.304649 4.364733 2.818396 19 C 5.933837 4.991242 4.493392 3.867044 2.424852 20 C 4.976932 3.932952 3.169527 2.667571 1.472887 21 C 5.512267 4.809196 2.595311 1.470899 1.576934 22 C 6.627998 6.181812 3.869268 2.619147 2.688892 23 C 8.499929 8.398478 6.063999 4.791303 4.901634 24 C 8.811728 8.386541 6.017892 4.834440 4.749921 25 C 10.215190 9.658847 7.290002 6.184874 5.985941 26 C 11.294521 10.883352 8.484157 7.339352 7.201147 27 C 12.587895 12.073569 9.679796 8.584271 8.375271 28 C 12.909256 12.179799 9.843736 8.843336 8.524838 29 C 11.984542 11.105959 8.841656 7.918289 7.532717 30 C 10.620206 9.803322 7.517779 6.550922 6.205031 31 C 14.306724 13.515510 11.199107 10.235842 9.881674 32 H 1.080478 3.134323 4.463577 4.897395 5.528568 33 H 3.148319 1.079843 2.882695 4.051119 4.425031 34 H 5.198773 5.471816 4.173447 2.767986 2.221619 35 H 7.549071 6.965538 6.336339 5.359715 3.803137 36 H 5.989729 4.920074 2.754972 2.180452 2.208494 37 H 9.263289 9.315654 7.004293 5.731566 5.879322 38 H 11.217047 11.001884 8.601908 7.404451 7.372765 39 H 13.435471 13.014079 10.602798 9.482409 9.311569 40 H 12.417469 11.382052 9.212195 8.390863 7.931476 41 H 9.948880 8.988512 6.789070 5.914791 5.500456 42 H 4.146285 2.667995 1.085588 2.172684 2.892202 43 H 3.890023 3.184380 1.093144 2.118605 3.548901 16 17 18 19 20 16 C 0.000000 17 C 1.343550 0.000000 18 C 2.412873 1.450589 0.000000 19 C 2.756088 2.366490 1.343757 0.000000 20 C 2.439250 2.728871 2.351976 1.328661 0.000000 21 C 2.641273 3.734086 4.060933 3.635134 2.647761 22 C 3.125930 4.170733 4.686321 4.608173 3.885399 23 C 4.787982 5.654389 6.386526 6.667139 6.161143 24 C 4.880850 5.631169 6.059976 6.219649 5.788503 25 C 6.133235 6.711274 6.952136 7.131960 6.847524 26 C 7.194123 7.749871 8.100918 8.399336 8.145036 27 C 8.400091 8.854994 9.072684 9.367397 9.202439 28 C 8.690708 9.056735 9.051326 9.244853 9.154670 29 C 7.842207 8.192129 8.044450 8.115142 8.027254 30 C 6.536165 6.985473 6.934734 6.981619 6.795114 31 C 10.052376 10.347567 10.258641 10.454646 10.432019 32 H 5.704860 6.394478 7.102881 6.701085 5.840174 33 H 5.505123 6.106898 6.001906 4.907213 3.906154 34 H 1.081330 2.107342 3.397176 3.837056 3.427253 35 H 3.303702 2.189107 1.088210 2.158365 3.324200 36 H 3.480354 4.386624 4.375978 3.699326 2.720753 37 H 5.619243 6.434309 7.254349 7.637273 7.172108 38 H 7.236252 7.856835 8.390570 8.764096 8.456498 39 H 9.254670 9.705069 9.993767 10.352183 10.193854 40 H 8.340111 8.609251 8.283715 8.264067 8.244069 41 H 5.994692 6.428970 6.234153 6.137158 5.939106 42 H 4.295691 5.226658 5.241807 4.225870 2.928890 43 H 4.685515 5.878165 6.283195 5.519965 4.196358 21 22 23 24 25 21 C 0.000000 22 C 1.477031 0.000000 23 C 3.889357 2.424033 0.000000 24 C 3.614452 2.219522 1.365069 0.000000 25 C 4.861942 3.587615 2.539961 1.474543 0.000000 26 C 6.101292 4.727492 3.027245 2.508160 1.398991 27 C 7.280594 5.975280 4.409466 3.777357 2.419807 28 C 7.444449 6.306840 5.214547 4.270434 2.796025 29 C 6.473479 5.510191 4.953534 3.761416 2.419448 30 C 5.115344 4.126106 3.772253 2.483526 1.398230 31 C 8.820240 7.723233 6.625316 5.704691 4.230294 32 H 6.345171 7.348689 9.047424 9.483266 10.918166 33 H 5.016225 6.462039 8.788690 8.612874 9.789305 34 H 2.966028 3.099338 4.347274 4.738371 6.080183 35 H 4.882123 5.317220 6.778444 6.365530 7.075965 36 H 1.084818 2.122383 4.471925 3.899964 4.927953 37 H 4.931553 3.482513 1.079475 2.207576 2.944346 38 H 6.306214 4.853267 2.728131 2.737155 2.159616 39 H 8.227312 6.870606 5.069596 4.651671 3.402462 40 H 6.926900 6.141914 5.894549 4.628791 3.402125 41 H 4.450080 3.720337 4.035069 2.670493 2.141934 42 H 2.761707 4.150858 6.480564 6.206261 7.345963 43 H 3.051318 4.063060 6.029809 6.066322 7.330582 26 27 28 29 30 26 C 0.000000 27 C 1.383342 0.000000 28 C 2.406663 1.398095 0.000000 29 C 2.781528 2.418907 1.397101 0.000000 30 C 2.407818 2.782390 2.407162 1.384335 0.000000 31 C 3.717934 2.453065 1.434270 2.453834 3.719518 32 H 11.931551 13.254435 13.653899 12.786598 11.411096 33 H 11.074525 12.194548 12.178300 11.028348 9.781183 34 H 6.999117 8.276965 8.737761 8.028441 6.703691 35 H 8.164611 9.022708 8.929787 7.950677 6.966634 36 H 6.257091 7.314291 7.290217 6.191307 4.903772 37 H 2.915168 4.250882 5.291923 5.313986 4.314558 38 H 1.083913 2.129276 3.382684 3.865366 3.396229 39 H 2.145359 1.083807 2.153472 3.400332 3.866189 40 H 3.865441 3.400430 2.152406 1.083922 2.146178 41 H 3.385194 3.864934 3.392032 2.145441 1.082608 42 H 8.622500 9.728346 9.737379 8.632664 7.369637 43 H 8.449605 9.651029 9.877250 8.945190 7.636744 31 32 33 34 35 31 C 0.000000 32 H 15.066080 0.000000 33 H 13.465326 4.163126 0.000000 34 H 10.130164 5.618990 6.064333 0.000000 35 H 10.052019 8.141767 6.997374 4.187304 0.000000 36 H 8.604011 6.918299 4.898235 3.974672 5.127071 37 H 6.632051 9.730628 9.761646 5.052189 7.590677 38 H 4.580483 11.775318 11.293594 6.881560 8.509745 39 H 2.671872 14.059511 13.175955 9.051994 9.921759 40 H 2.673146 13.268118 11.203966 8.645258 8.131803 41 H 4.596544 10.791356 8.892311 6.308378 6.312756 42 H 11.038645 5.196392 2.576854 4.781898 6.218295 43 H 11.230028 4.793004 3.553788 4.774640 7.295934 36 37 38 39 40 36 H 0.000000 37 H 5.543559 0.000000 38 H 6.620588 2.248079 0.000000 39 H 8.317952 4.699706 2.453115 0.000000 40 H 6.501157 6.335676 4.949257 4.294431 0.000000 41 H 4.085535 4.785336 4.287558 4.948740 2.478470 42 H 2.503312 7.484971 8.871558 10.704137 8.880735 43 H 3.184758 6.906437 8.511654 10.533033 9.362119 41 42 43 41 H 0.000000 42 H 6.533525 0.000000 43 H 6.986069 1.777259 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186169 0.0636882 0.0615280 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4188583495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.002771 -0.001244 0.000820 Rot= 1.000000 0.000023 0.000009 -0.000080 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3060 3017. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2307 1470. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062337 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003191 -0.000032804 0.000005331 2 9 0.000026762 0.000001896 0.000001890 3 9 0.000038247 0.000002012 0.000013934 4 8 0.000011344 -0.000039212 -0.000051990 5 1 -0.000016808 0.000026190 0.000036089 6 7 -0.000009166 -0.000015941 0.000027020 7 7 0.000058616 0.000026728 -0.000061761 8 7 0.000007048 0.000067117 0.000078098 9 7 -0.000003292 -0.000001302 -0.000013512 10 7 -0.000012158 0.000007791 0.000000925 11 6 -0.000053593 -0.000090444 -0.000049105 12 6 0.000006467 0.000001834 0.000014563 13 6 -0.000008843 -0.000008699 -0.000029603 14 6 0.000030299 0.000067966 0.000001331 15 6 -0.000043488 -0.000034510 0.000074444 16 6 0.000023522 0.000027748 0.000005404 17 6 -0.000041679 -0.000028027 -0.000036829 18 6 0.000024403 0.000035799 0.000035936 19 6 0.000022123 -0.000070262 -0.000042499 20 6 -0.000053517 0.000062168 -0.000014649 21 6 -0.000015155 -0.000011539 -0.000045088 22 6 -0.000004578 0.000018177 0.000025442 23 6 0.000004276 0.000016005 -0.000019575 24 6 -0.000005129 -0.000007988 0.000017924 25 6 0.000005561 0.000002087 -0.000005632 26 6 0.000004669 0.000002745 -0.000018665 27 6 -0.000006931 0.000011248 0.000021872 28 6 -0.000015004 0.000001463 0.000007828 29 6 -0.000001347 0.000011540 0.000006763 30 6 0.000001772 -0.000018256 -0.000003808 31 6 0.000023672 -0.000017602 -0.000006086 32 1 -0.000000151 -0.000007082 -0.000010781 33 1 -0.000001926 0.000003625 0.000015991 34 1 -0.000005414 -0.000002115 0.000004985 35 1 0.000004596 0.000000119 0.000010642 36 1 0.000004998 0.000003200 -0.000000719 37 1 -0.000001944 0.000002763 0.000002255 38 1 -0.000002868 0.000001647 -0.000000897 39 1 -0.000000117 0.000003057 -0.000001002 40 1 -0.000001390 -0.000004109 0.000001113 41 1 0.000001268 -0.000001279 -0.000004872 42 1 0.000004301 -0.000001528 0.000012545 43 1 -0.000002637 -0.000012227 -0.000005255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090444 RMS 0.000026432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077578 RMS 0.000014653 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -4.96D-07 DEPred=-4.73D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.29D-03 DXMaxT set to 2.34D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00303 0.00873 0.01077 0.01109 0.01177 Eigenvalues --- 0.01449 0.01586 0.01621 0.01671 0.01777 Eigenvalues --- 0.01803 0.01854 0.01880 0.02031 0.02094 Eigenvalues --- 0.02116 0.02124 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02279 Eigenvalues --- 0.02327 0.02392 0.02405 0.02491 0.02529 Eigenvalues --- 0.02552 0.02584 0.02617 0.02664 0.02942 Eigenvalues --- 0.04390 0.04614 0.05357 0.05706 0.06593 Eigenvalues --- 0.08155 0.09198 0.09237 0.11255 0.12880 Eigenvalues --- 0.13399 0.15709 0.15844 0.15988 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16063 Eigenvalues --- 0.16620 0.17667 0.17933 0.20298 0.20998 Eigenvalues --- 0.22011 0.22527 0.22968 0.23084 0.23336 Eigenvalues --- 0.23916 0.24109 0.24388 0.24545 0.24642 Eigenvalues --- 0.24989 0.24998 0.25045 0.25885 0.26271 Eigenvalues --- 0.27781 0.30047 0.30392 0.30631 0.32446 Eigenvalues --- 0.33148 0.33346 0.34291 0.34646 0.34979 Eigenvalues --- 0.35061 0.35243 0.35322 0.35378 0.35439 Eigenvalues --- 0.35468 0.35475 0.35625 0.35725 0.35799 Eigenvalues --- 0.35949 0.36000 0.36575 0.36733 0.40396 Eigenvalues --- 0.42144 0.42739 0.44455 0.46007 0.46188 Eigenvalues --- 0.46961 0.47429 0.47985 0.48991 0.49229 Eigenvalues --- 0.49997 0.51159 0.51951 0.52732 0.53250 Eigenvalues --- 0.54747 0.55656 0.56459 0.58808 0.61142 Eigenvalues --- 0.64799 0.68844 1.31652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.32417903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54826 0.03258 -0.32689 -0.22883 -0.16995 RFO-DIIS coefs: 0.10500 0.00206 0.03778 Iteration 1 RMS(Cart)= 0.00108573 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29607 0.00002 0.00008 0.00004 0.00011 3.29619 R2 3.24233 -0.00000 0.00000 0.00001 0.00001 3.24234 R3 2.53761 -0.00002 -0.00027 0.00009 -0.00018 2.53743 R4 2.55987 0.00003 0.00029 -0.00008 0.00021 2.56009 R5 1.85453 -0.00004 0.00011 -0.00008 0.00003 1.85457 R6 2.60802 0.00002 0.00009 -0.00002 0.00007 2.60809 R7 2.55665 0.00002 0.00000 0.00001 0.00002 2.55667 R8 2.49361 0.00005 -0.00022 0.00013 -0.00009 2.49352 R9 2.56065 0.00006 0.00013 -0.00002 0.00011 2.56075 R10 2.49343 -0.00002 -0.00005 0.00002 -0.00004 2.49339 R11 2.53410 -0.00003 0.00019 -0.00010 0.00008 2.53418 R12 2.74621 -0.00001 0.00003 -0.00009 -0.00006 2.74615 R13 2.45417 -0.00001 -0.00008 0.00002 -0.00005 2.45411 R14 2.60258 0.00000 0.00015 -0.00013 0.00002 2.60260 R15 2.18668 0.00001 0.00033 -0.00028 0.00005 2.18674 R16 2.04181 0.00001 -0.00005 0.00005 0.00000 2.04181 R17 2.04061 0.00001 -0.00005 0.00005 -0.00000 2.04061 R18 2.86510 -0.00000 0.00024 -0.00015 0.00009 2.86519 R19 2.05146 0.00000 -0.00001 0.00000 -0.00001 2.05145 R20 2.06574 0.00000 -0.00010 0.00009 -0.00001 2.06573 R21 2.94636 -0.00001 -0.00001 0.00013 0.00011 2.94647 R22 2.77960 0.00000 -0.00012 0.00007 -0.00006 2.77954 R23 2.80275 -0.00002 -0.00016 0.00002 -0.00014 2.80261 R24 2.78335 0.00002 -0.00009 0.00009 0.00000 2.78336 R25 2.97997 -0.00002 -0.00009 0.00001 -0.00008 2.97989 R26 2.53894 -0.00000 0.00012 -0.00005 0.00006 2.53901 R27 2.04342 0.00000 -0.00002 0.00002 0.00000 2.04342 R28 2.74122 0.00002 -0.00005 0.00001 -0.00004 2.74118 R29 2.53933 -0.00002 0.00006 -0.00002 0.00004 2.53938 R30 2.05642 -0.00000 0.00003 -0.00000 0.00002 2.05644 R31 2.51080 -0.00006 -0.00007 -0.00001 -0.00009 2.51072 R32 2.79118 0.00002 0.00001 0.00005 0.00006 2.79124 R33 2.05001 0.00000 -0.00005 0.00005 0.00001 2.05002 R34 2.57961 -0.00000 -0.00001 0.00001 0.00000 2.57961 R35 2.03991 -0.00000 -0.00003 0.00002 -0.00001 2.03990 R36 2.78648 -0.00000 -0.00002 0.00001 -0.00001 2.78648 R37 2.64371 -0.00000 0.00003 -0.00003 0.00000 2.64371 R38 2.64227 -0.00001 0.00017 -0.00013 0.00004 2.64231 R39 2.61414 0.00002 -0.00013 0.00013 0.00000 2.61414 R40 2.04830 -0.00000 -0.00004 0.00003 -0.00001 2.04829 R41 2.64202 -0.00001 0.00006 -0.00006 -0.00000 2.64201 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.64014 0.00000 0.00002 -0.00001 0.00001 2.64015 R44 2.71038 -0.00001 0.00003 -0.00004 -0.00001 2.71036 R45 2.61601 0.00001 -0.00016 0.00013 -0.00003 2.61599 R46 2.04832 -0.00000 0.00002 -0.00002 0.00001 2.04832 R47 2.04583 0.00000 -0.00006 0.00005 -0.00001 2.04582 A1 1.55239 -0.00001 0.00011 -0.00017 -0.00006 1.55233 A2 1.87089 -0.00002 -0.00011 0.00009 -0.00003 1.87086 A3 1.79624 0.00005 0.00003 0.00006 0.00008 1.79633 A4 1.79491 0.00008 -0.00009 0.00019 0.00010 1.79501 A5 1.90671 -0.00004 -0.00003 -0.00009 -0.00012 1.90659 A6 2.09443 0.00001 -0.00025 0.00013 -0.00012 2.09432 A7 2.28191 0.00003 0.00029 -0.00004 0.00025 2.28216 A8 1.95565 0.00000 -0.00001 0.00001 0.00000 1.95565 A9 1.99962 -0.00008 0.00010 -0.00018 -0.00009 1.99953 A10 2.15805 0.00004 0.00002 0.00003 0.00005 2.15810 A11 2.12551 0.00004 -0.00012 0.00016 0.00004 2.12555 A12 1.92724 -0.00001 0.00000 0.00003 0.00003 1.92727 A13 2.21080 0.00002 0.00009 -0.00000 0.00008 2.21088 A14 2.14512 -0.00001 -0.00009 -0.00002 -0.00012 2.14501 A15 1.93297 0.00000 0.00006 -0.00009 -0.00003 1.93294 A16 1.88732 0.00002 0.00007 0.00006 0.00013 1.88745 A17 1.90118 -0.00001 0.00007 -0.00014 -0.00007 1.90111 A18 1.95812 -0.00001 0.00027 -0.00016 0.00010 1.95822 A19 1.87562 0.00001 -0.00044 0.00028 -0.00016 1.87546 A20 1.90797 0.00000 -0.00003 0.00005 0.00003 1.90800 A21 1.97005 -0.00002 -0.00021 -0.00005 -0.00026 1.96979 A22 2.01128 -0.00000 0.00007 -0.00007 -0.00000 2.01127 A23 2.00332 0.00001 -0.00017 0.00025 0.00007 2.00339 A24 2.12820 0.00001 0.00004 0.00007 0.00012 2.12831 A25 2.10564 0.00002 0.00041 -0.00014 0.00027 2.10592 A26 2.03749 0.00001 -0.00022 0.00001 -0.00021 2.03728 A27 2.15043 -0.00002 -0.00007 -0.00014 -0.00020 2.15022 A28 1.94102 0.00000 0.00016 -0.00004 0.00013 1.94114 A29 2.08235 0.00001 -0.00004 0.00012 0.00009 2.08243 A30 2.10234 -0.00001 0.00006 0.00007 0.00013 2.10247 A31 2.10222 0.00001 0.00017 -0.00006 0.00011 2.10232 A32 2.08105 0.00000 -0.00007 0.00006 -0.00001 2.08104 A33 2.09984 -0.00001 -0.00010 0.00000 -0.00009 2.09974 A34 2.11016 -0.00000 0.00016 -0.00011 0.00005 2.11022 A35 2.07309 0.00002 0.00002 0.00006 0.00008 2.07317 A36 2.08367 -0.00002 -0.00020 0.00001 -0.00019 2.08348 A37 2.01928 -0.00000 0.00015 -0.00000 0.00014 2.01943 A38 2.06726 0.00000 -0.00019 0.00008 -0.00011 2.06715 A39 2.17799 -0.00000 0.00004 -0.00007 -0.00003 2.17795 A40 2.15210 0.00002 -0.00005 -0.00008 -0.00013 2.15197 A41 2.05847 -0.00001 -0.00024 0.00007 -0.00018 2.05830 A42 2.12315 0.00002 0.00006 -0.00005 0.00001 2.12317 A43 2.09092 -0.00001 0.00020 -0.00001 0.00019 2.09111 A44 2.18800 0.00002 -0.00012 0.00018 0.00007 2.18806 A45 2.02982 -0.00001 -0.00006 0.00003 -0.00004 2.02979 A46 2.15308 0.00000 -0.00016 0.00010 -0.00007 2.15302 A47 1.93349 -0.00000 0.00012 -0.00018 -0.00006 1.93344 A48 1.93652 -0.00000 0.00014 -0.00013 0.00001 1.93653 A49 1.98934 0.00000 -0.00007 0.00010 0.00003 1.98938 A50 2.19588 0.00001 -0.00020 0.00015 -0.00005 2.19583 A51 2.09772 -0.00001 0.00026 -0.00024 0.00001 2.09774 A52 1.93470 0.00001 -0.00012 0.00018 0.00006 1.93476 A53 2.10135 -0.00000 0.00026 -0.00017 0.00009 2.10144 A54 2.24713 -0.00001 -0.00013 -0.00001 -0.00014 2.24699 A55 1.99262 -0.00001 0.00009 -0.00012 -0.00003 1.99259 A56 2.07680 -0.00000 0.00002 -0.00004 -0.00002 2.07677 A57 2.21377 0.00001 -0.00011 0.00016 0.00005 2.21382 A58 2.12163 0.00001 -0.00008 0.00012 0.00004 2.12167 A59 2.08792 -0.00000 0.00003 -0.00004 -0.00002 2.08790 A60 2.07364 -0.00001 0.00005 -0.00007 -0.00002 2.07362 A61 2.10919 0.00000 -0.00003 0.00005 0.00001 2.10920 A62 2.10031 -0.00000 0.00004 -0.00005 -0.00001 2.10031 A63 2.07368 -0.00000 -0.00001 -0.00000 -0.00001 2.07368 A64 2.09132 -0.00000 -0.00002 0.00002 0.00000 2.09132 A65 2.10019 0.00000 -0.00005 0.00006 0.00001 2.10019 A66 2.09168 -0.00000 0.00006 -0.00007 -0.00001 2.09167 A67 2.09182 -0.00000 0.00006 -0.00007 -0.00002 2.09180 A68 2.09453 -0.00000 -0.00005 0.00004 -0.00001 2.09453 A69 2.09683 0.00000 -0.00001 0.00003 0.00002 2.09686 A70 2.09204 -0.00000 -0.00000 0.00002 0.00002 2.09206 A71 2.09124 -0.00000 0.00003 -0.00006 -0.00003 2.09121 A72 2.09990 0.00000 -0.00003 0.00004 0.00001 2.09991 A73 2.10837 0.00001 -0.00006 0.00006 -0.00001 2.10837 A74 2.07432 -0.00001 0.00005 -0.00009 -0.00004 2.07428 A75 2.10049 0.00000 0.00001 0.00003 0.00004 2.10054 A76 3.14093 0.00000 0.00046 -0.00029 0.00017 3.14110 A77 3.14235 -0.00002 0.00018 -0.00116 -0.00098 3.14137 D1 0.01109 0.00001 -0.00013 0.00010 -0.00003 0.01106 D2 3.12894 0.00001 -0.00036 0.00033 -0.00003 3.12891 D3 -0.01009 -0.00001 0.00017 -0.00013 0.00005 -0.01004 D4 3.13562 -0.00000 0.00010 -0.00006 0.00004 3.13565 D5 -0.80563 -0.00000 -0.00018 -0.00002 -0.00020 -0.80583 D6 1.75075 -0.00000 -0.00032 -0.00006 -0.00038 1.75037 D7 2.97256 -0.00001 -0.00037 -0.00005 -0.00041 2.97215 D8 -0.00854 -0.00000 -0.00006 -0.00010 -0.00016 -0.00870 D9 3.13346 0.00000 -0.00010 0.00018 0.00009 3.13355 D10 0.00878 -0.00000 0.00012 -0.00018 -0.00006 0.00872 D11 -3.12615 0.00000 0.00006 0.00015 0.00021 -3.12594 D12 0.00108 -0.00001 0.00009 -0.00042 -0.00033 0.00076 D13 3.12738 -0.00000 0.00061 -0.00042 0.00020 3.12757 D14 0.00473 0.00001 -0.00002 0.00033 0.00030 0.00503 D15 -3.13727 0.00000 0.00001 0.00005 0.00006 -3.13721 D16 -0.00655 0.00001 -0.00014 0.00039 0.00025 -0.00630 D17 3.12868 0.00000 -0.00008 0.00008 -0.00000 3.12867 D18 -3.13066 0.00000 -0.00072 0.00039 -0.00034 -3.13099 D19 0.00457 -0.00000 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0.00075 -0.00002 0.00073 2.83869 D38 1.53030 0.00000 0.00054 0.00006 0.00060 1.53090 D39 -0.04528 0.00000 -0.00030 0.00016 -0.00014 -0.04542 D40 -2.56718 0.00001 -0.00014 0.00047 0.00033 -2.56684 D41 2.45318 -0.00001 -0.00054 0.00006 -0.00048 2.45270 D42 -0.06871 -0.00000 -0.00038 0.00037 -0.00002 -0.06873 D43 0.09709 0.00000 -0.00029 0.00028 -0.00001 0.09708 D44 2.66505 0.00000 -0.00034 0.00041 0.00007 2.66512 D45 -2.35439 0.00001 -0.00023 0.00020 -0.00003 -2.35442 D46 0.21357 0.00000 -0.00028 0.00033 0.00005 0.21362 D47 -2.87701 0.00002 0.00109 0.00016 0.00125 -2.87576 D48 0.27827 0.00002 0.00126 0.00001 0.00127 0.27954 D49 -0.28372 -0.00000 0.00089 -0.00016 0.00073 -0.28299 D50 2.87156 -0.00000 0.00106 -0.00030 0.00076 2.87232 D51 2.28695 0.00000 0.00122 0.00012 0.00133 2.28828 D52 -0.84095 0.00000 0.00139 -0.00003 0.00136 -0.83960 D53 0.07965 -0.00001 -0.00162 -0.00011 -0.00173 0.07792 D54 3.06761 -0.00001 -0.00148 -0.00004 -0.00152 3.06609 D55 -2.47192 -0.00001 -0.00136 0.00017 -0.00119 -2.47311 D56 0.51603 -0.00000 -0.00122 0.00024 -0.00097 0.51506 D57 1.24803 -0.00001 -0.00166 -0.00012 -0.00178 1.24625 D58 -2.04720 -0.00001 -0.00151 -0.00005 -0.00156 -2.04876 D59 -0.19916 -0.00000 -0.00019 -0.00027 -0.00046 -0.19962 D60 -2.55642 0.00000 -0.00039 0.00006 -0.00032 -2.55674 D61 2.31825 0.00000 0.00020 -0.00000 0.00020 2.31845 D62 -0.03900 0.00001 0.00000 0.00033 0.00033 -0.03867 D63 3.13694 -0.00000 -0.00025 0.00014 -0.00010 3.13684 D64 -0.19979 -0.00000 -0.00034 -0.00007 -0.00041 -0.20020 D65 -0.01849 0.00000 -0.00042 0.00029 -0.00012 -0.01861 D66 2.92797 0.00000 -0.00051 0.00008 -0.00043 2.92754 D67 -2.83420 0.00001 -0.00003 0.00005 0.00003 -2.83417 D68 0.50375 0.00000 0.00001 0.00000 0.00002 0.50376 D69 0.49837 0.00001 0.00005 0.00028 0.00033 0.49870 D70 -2.44687 0.00000 0.00009 0.00023 0.00032 -2.44655 D71 -0.27045 -0.00002 -0.00047 -0.00019 -0.00066 -0.27111 D72 2.66072 -0.00001 -0.00054 -0.00012 -0.00065 2.66006 D73 2.73460 0.00002 0.00117 0.00003 0.00120 2.73580 D74 -0.24751 0.00001 0.00105 -0.00006 0.00099 -0.24652 D75 -0.11916 -0.00000 0.00098 0.00006 0.00104 -0.11811 D76 2.99733 -0.00000 0.00074 0.00030 0.00104 2.99838 D77 1.21432 0.00001 0.00088 0.00026 0.00114 1.21546 D78 -1.95237 0.00001 0.00064 0.00050 0.00114 -1.95123 D79 -2.71276 0.00000 0.00108 -0.00010 0.00098 -2.71178 D80 0.40373 0.00000 0.00083 0.00015 0.00098 0.40471 D81 0.00759 0.00001 -0.00019 0.00013 -0.00006 0.00753 D82 -3.13568 0.00000 -0.00006 0.00003 -0.00003 -3.13571 D83 -3.13855 0.00000 -0.00010 0.00006 -0.00005 -3.13859 D84 0.00136 -0.00000 0.00002 -0.00004 -0.00002 0.00134 D85 -3.10179 -0.00001 -0.00057 -0.00026 -0.00083 -3.10262 D86 0.03990 -0.00001 -0.00060 -0.00023 -0.00083 0.03907 D87 0.04156 -0.00000 -0.00070 -0.00016 -0.00086 0.04070 D88 -3.09994 -0.00000 -0.00073 -0.00013 -0.00086 -3.10080 D89 -3.13971 -0.00000 -0.00005 0.00001 -0.00004 -3.13975 D90 0.00455 -0.00000 -0.00011 0.00001 -0.00010 0.00446 D91 0.00179 -0.00000 -0.00002 -0.00003 -0.00004 0.00174 D92 -3.13713 -0.00000 -0.00008 -0.00002 -0.00010 -3.13723 D93 3.14029 -0.00000 0.00006 -0.00002 0.00003 3.14032 D94 -0.00087 0.00000 0.00002 0.00001 0.00004 -0.00084 D95 -0.00122 0.00000 0.00003 0.00001 0.00003 -0.00118 D96 3.14081 0.00000 -0.00001 0.00004 0.00004 3.14085 D97 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D98 -3.14135 0.00000 -0.00003 0.00002 -0.00000 -3.14136 D99 3.13780 0.00000 0.00007 0.00000 0.00007 3.13787 D100 -0.00240 0.00000 0.00004 0.00001 0.00005 -0.00234 D101 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D102 -3.14076 0.00000 0.00001 0.00003 0.00003 -3.14072 D103 3.14014 0.00000 0.00003 0.00001 0.00005 3.14019 D104 -0.00056 0.00000 0.00003 0.00001 0.00005 -0.00051 D105 0.00062 -0.00000 0.00001 -0.00005 -0.00004 0.00058 D106 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 D107 3.14132 -0.00000 0.00000 -0.00005 -0.00004 3.14128 D108 -0.00086 -0.00000 -0.00000 -0.00002 -0.00002 -0.00088 D109 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00004 D110 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 D111 -3.14098 -0.00000 -0.00002 0.00000 -0.00001 -3.14099 D112 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004470 0.000006 NO RMS Displacement 0.001086 0.000004 NO Predicted change in Energy=-2.473588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680770 5.295955 7.291145 2 9 0 -1.137519 7.907156 3.758932 3 9 0 3.819525 9.713360 3.895693 4 8 0 3.132793 5.686245 4.876394 5 1 0 3.388502 5.429060 3.964469 6 7 0 5.360517 7.366758 0.981227 7 7 0 4.536548 5.974930 2.543107 8 7 0 5.011275 7.104345 3.122182 9 7 0 2.004987 7.549856 8.468107 10 7 0 -0.404692 9.354839 15.458741 11 6 0 4.766122 6.183963 1.260713 12 6 0 5.492328 7.919442 2.172145 13 6 0 4.924783 7.273692 4.562886 14 6 0 3.515998 7.000409 5.052247 15 6 0 2.373488 8.051309 4.905958 16 6 0 1.033165 7.532792 4.539629 17 6 0 0.077346 8.367539 4.098238 18 6 0 0.273513 9.799914 4.216427 19 6 0 1.550550 10.217370 4.190885 20 6 0 2.587149 9.405029 4.366336 21 6 0 3.014438 7.629478 6.283573 22 6 0 2.263011 6.939068 7.351470 23 6 0 1.047110 5.496057 8.873012 24 6 0 1.313291 6.747693 9.348376 25 6 0 0.937665 7.291199 10.666623 26 6 0 0.275488 6.509499 11.619326 27 6 0 -0.071921 7.035203 12.850821 28 6 0 0.241464 8.363756 13.153148 29 6 0 0.903845 9.153866 12.210342 30 6 0 1.246446 8.618280 10.980661 31 6 0 -0.115931 8.912526 14.429168 32 1 0 4.495066 5.457530 0.508210 33 1 0 5.915074 8.888911 2.390034 34 1 0 0.829137 6.476013 4.643883 35 1 0 -0.576031 10.417599 4.500974 36 1 0 3.615792 8.435212 6.691008 37 1 0 0.523393 4.686383 9.358192 38 1 0 0.027691 5.476594 11.403549 39 1 0 -0.584603 6.421996 13.582786 40 1 0 1.146557 10.183805 12.445312 41 1 0 1.759484 9.223545 10.244132 42 1 0 5.255518 8.278785 4.805564 43 1 0 5.585865 6.549035 5.045372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218971 0.000000 3 F 5.967984 5.277629 0.000000 4 O 2.844595 4.941329 4.201313 0.000000 5 H 3.741769 5.164113 4.306475 0.981396 0.000000 6 N 7.592353 7.087464 4.046642 4.791576 4.067340 7 N 5.582144 6.116107 4.039736 2.738265 1.906896 8 N 5.634074 6.233588 2.970781 2.935467 2.479803 9 N 2.563285 5.672683 5.374036 4.200643 5.166686 10 N 9.355925 11.811789 12.315707 11.745572 12.724714 11 C 6.831842 6.638033 4.505087 3.998579 3.126982 12 C 6.900349 6.817105 2.997837 4.227001 3.720284 13 C 4.677442 6.148100 2.760202 2.414437 2.474052 14 C 3.359448 4.914272 2.964767 1.380144 1.915372 15 C 3.709576 3.696434 2.423648 2.484139 2.965273 16 C 3.604674 2.336987 3.596294 2.816307 3.210001 17 C 4.711715 1.342751 3.981980 4.138915 4.429029 18 C 5.632043 2.404755 3.561540 5.053049 5.373174 19 C 5.817981 3.570628 2.342950 4.848145 5.133930 20 C 5.124502 4.060261 1.354741 3.793052 4.075781 21 C 2.870401 4.867203 3.269969 2.402148 3.218696 22 C 1.744267 5.040548 4.697001 2.907248 3.875387 23 C 1.715771 6.061337 7.088415 4.512117 5.438786 24 C 2.544560 6.212303 6.693888 4.943266 5.918761 25 C 3.990872 7.238921 7.747094 6.396969 7.375162 26 C 4.709634 8.107763 9.081818 7.369469 8.333968 27 C 6.083331 9.195556 10.124732 8.699504 9.670650 28 C 6.770973 9.505859 10.016207 9.166979 10.146334 29 C 6.299651 8.783381 8.828795 8.413050 9.383076 30 C 4.983875 7.638217 7.616869 7.029737 7.999154 31 C 8.201165 10.766074 11.273121 10.593328 11.572619 32 H 7.345378 6.949380 5.481194 4.581389 3.629190 33 H 7.406724 7.250986 2.708883 4.917331 4.564316 34 H 3.020896 2.588251 4.470193 2.446349 2.847465 35 H 6.253755 2.677353 4.492575 6.023456 6.394597 36 H 3.736230 5.609802 3.080414 3.329104 4.064803 37 H 2.446177 6.669611 8.122430 5.281591 6.152451 38 H 4.435896 8.105894 9.417860 7.231139 8.163162 39 H 6.781197 9.950856 11.138635 9.495348 10.453875 40 H 7.123335 9.265707 8.970064 9.025613 9.977905 41 H 4.914499 7.223803 6.692262 6.573514 7.515716 42 H 5.277709 6.488796 2.224398 3.351454 3.509148 43 H 4.675839 6.978776 3.801929 2.605863 2.692787 6 7 8 9 10 6 N 0.000000 7 N 2.248462 0.000000 8 N 2.185067 1.355092 0.000000 9 N 8.206491 6.632859 6.149404 0.000000 10 N 15.709505 14.235633 13.659726 7.611405 0.000000 11 C 1.352931 1.319445 2.090998 7.838116 15.439423 12 C 1.319516 2.198240 1.341031 7.206752 14.607151 13 C 3.609267 2.432492 1.453199 4.883875 12.306671 14 C 4.484380 2.896362 2.443728 3.775335 11.367070 15 C 4.979405 3.817492 3.322126 3.616096 10.989936 16 C 5.604977 4.322815 4.244771 4.046933 11.163077 17 C 6.215240 5.294099 5.185749 4.845633 11.413508 18 C 6.501106 5.966906 5.559663 5.112489 11.271543 19 C 5.739664 5.443313 4.775947 5.061302 11.468719 20 C 4.827534 4.346251 3.566153 4.539285 11.488912 21 C 5.804135 4.364107 3.775913 2.407804 9.942386 22 C 7.096299 5.405450 5.046499 1.298660 8.870199 23 C 9.186146 7.243838 7.167513 2.302079 7.769798 24 C 9.315173 7.569559 7.250364 1.377237 6.861869 25 C 10.647733 8.981983 8.576001 2.457549 5.387479 26 C 11.822080 10.040923 9.745921 3.742150 4.826978 27 C 13.057894 11.340685 10.976798 4.877150 3.506094 28 C 13.242143 11.693040 11.178438 5.071691 2.591433 29 C 12.212646 10.805443 10.181659 4.217782 3.507813 30 C 10.884878 9.434213 8.844299 2.833697 4.829284 31 C 14.602329 13.097843 12.546143 6.472203 1.157171 32 H 2.148930 2.100055 3.132303 8.598738 16.208487 33 H 2.146910 3.227237 2.130157 7.350158 14.524037 34 H 5.894224 4.290598 4.494513 4.142518 11.259269 35 H 7.545783 7.050462 6.640535 5.533873 11.010517 36 H 6.065251 4.909772 4.056489 2.556683 9.689332 37 H 10.037715 8.013185 8.054529 3.344674 7.737734 38 H 11.859029 9.954173 9.801364 4.101821 5.627817 39 H 13.965541 12.177872 11.882916 5.842772 3.486136 40 H 12.534690 11.280972 10.551771 4.846931 3.489171 41 H 10.110218 8.807461 8.110939 2.452707 5.647393 42 H 3.932986 3.308078 2.067061 4.950910 12.111402 43 H 4.151714 2.773444 2.082590 5.053657 12.336838 11 12 13 14 15 11 C 0.000000 12 C 2.090448 0.000000 13 C 3.480952 2.540618 0.000000 14 C 4.074938 3.611854 1.516191 0.000000 15 C 4.743363 4.149493 2.689144 1.559205 0.000000 16 C 5.148359 5.063459 3.900304 2.590496 1.483079 17 C 5.899506 5.764777 4.990996 3.821453 2.454522 18 C 6.480346 5.911962 5.304351 4.364577 2.818327 19 C 5.932469 4.989329 4.493226 3.867010 2.424949 20 C 4.976755 3.932112 3.169505 2.667477 1.472889 21 C 5.512444 4.809143 2.595529 1.470869 1.576889 22 C 6.628203 6.181830 3.869523 2.619192 2.688831 23 C 8.500080 8.398474 6.064118 4.791318 4.901643 24 C 8.811930 8.386634 6.018344 4.834512 4.749579 25 C 10.215390 9.658974 7.290612 6.184948 5.985366 26 C 11.294805 10.883592 8.484886 7.339511 7.200562 27 C 12.588164 12.073809 9.680589 8.584413 8.374565 28 C 12.909455 12.179959 9.844507 8.843409 8.524041 29 C 11.984653 11.106007 8.842319 7.918274 7.531899 30 C 10.620330 9.803358 7.518372 6.550913 6.204328 31 C 14.306912 13.515673 11.199916 10.235906 9.880811 32 H 1.080480 3.134362 4.463574 4.897685 5.528922 33 H 3.148365 1.079843 2.882862 4.050850 4.424283 34 H 5.199133 5.471592 4.173388 2.767846 2.221545 35 H 7.547288 6.963419 6.336161 5.359644 3.803025 36 H 5.989949 4.920115 2.755267 2.180403 2.208416 37 H 9.263512 9.315699 7.004382 5.731628 5.879452 38 H 11.217407 11.002208 8.602660 7.404684 7.372287 39 H 13.435788 13.014383 10.603647 9.482594 9.310870 40 H 12.417537 11.382048 9.212838 8.390809 7.930621 41 H 9.948907 8.988425 6.789522 5.914673 5.499749 42 H 4.146536 2.668352 1.085583 2.172792 2.892736 43 H 3.889589 3.184681 1.093137 2.118522 3.549032 16 17 18 19 20 16 C 0.000000 17 C 1.343584 0.000000 18 C 2.412752 1.450568 0.000000 19 C 2.756132 2.366598 1.343780 0.000000 20 C 2.439297 2.728988 2.351876 1.328616 0.000000 21 C 2.641236 3.734559 4.061595 3.635863 2.647821 22 C 3.125936 4.171472 4.687327 4.609139 3.885493 23 C 4.788182 5.655468 6.387911 6.668325 6.161324 24 C 4.880460 5.631643 6.060865 6.220503 5.788339 25 C 6.132498 6.711359 6.952681 7.132551 6.847093 26 C 7.193282 7.749732 8.101219 8.399752 8.144553 27 C 8.399091 8.854666 9.072801 9.367662 9.201805 28 C 8.689648 9.056398 9.051439 9.245093 9.153936 29 C 7.841202 8.191926 8.044711 8.115477 8.026521 30 C 6.535339 6.985515 6.935252 6.982165 6.794538 31 C 10.051222 10.347101 10.258616 10.454771 10.431194 32 H 5.704719 6.393176 7.101316 6.699877 5.840208 33 H 5.503894 6.104822 5.999404 4.904787 3.904770 34 H 1.081332 2.107318 3.397022 3.837108 3.427357 35 H 3.303500 2.189028 1.088222 2.158377 3.324023 36 H 3.480338 4.387212 4.376847 3.700260 2.720800 37 H 5.619649 6.435603 7.255920 7.638581 7.172401 38 H 7.235491 7.856692 8.390843 8.764507 8.456110 39 H 9.253633 9.704637 9.993767 10.352370 10.193206 40 H 8.339097 8.609046 8.283967 8.264375 8.243279 41 H 5.993959 6.429180 6.234865 6.137845 5.938557 42 H 4.295986 5.227012 5.242260 4.226433 2.929427 43 H 4.685150 5.877737 6.283028 5.520018 4.196437 21 22 23 24 25 21 C 0.000000 22 C 1.477062 0.000000 23 C 3.889351 2.424002 0.000000 24 C 3.614479 2.219510 1.365070 0.000000 25 C 4.861948 3.587586 2.539991 1.474540 0.000000 26 C 6.101349 4.727512 3.027326 2.508184 1.398992 27 C 7.280626 5.975284 4.409554 3.777380 2.419819 28 C 7.444434 6.306810 5.214626 4.270452 2.796047 29 C 6.473404 5.510109 4.953571 3.761405 2.419451 30 C 5.115287 4.126037 3.772293 2.483529 1.398252 31 C 8.820212 7.723193 6.625390 5.704703 4.230309 32 H 6.345426 7.348961 9.047640 9.483498 10.918369 33 H 5.015926 6.461834 8.788489 8.612766 9.789239 34 H 2.965570 3.098620 4.346649 4.737137 6.078627 35 H 4.882903 5.318427 6.780182 6.366714 7.076784 36 H 1.084822 2.122421 4.471901 3.900106 4.928147 37 H 4.931571 3.482498 1.079468 2.207495 2.944262 38 H 6.306324 4.853332 2.728225 2.737188 2.159608 39 H 8.227370 6.870631 5.069697 4.651700 3.402474 40 H 6.926802 6.141824 5.894590 4.628788 3.402137 41 H 4.449943 3.720197 4.035048 2.670452 2.141926 42 H 2.761983 4.151093 6.480617 6.206652 7.346508 43 H 3.051677 4.063443 6.029916 6.067140 7.331782 26 27 28 29 30 26 C 0.000000 27 C 1.383343 0.000000 28 C 2.406665 1.398093 0.000000 29 C 2.781513 2.418898 1.397106 0.000000 30 C 2.407823 2.782396 2.407171 1.384321 0.000000 31 C 3.717925 2.453051 1.434263 2.453849 3.719524 32 H 11.931822 13.254677 13.654073 12.786699 11.411227 33 H 11.074582 12.194606 12.178270 11.028195 9.781012 34 H 6.997461 8.275170 8.735933 8.026693 6.702105 35 H 8.165125 9.023009 8.930100 7.951190 6.967447 36 H 6.257341 7.314544 7.290435 6.191460 4.903920 37 H 2.915121 4.250860 5.291903 5.313936 4.314513 38 H 1.083907 2.129268 3.382676 3.865345 3.396231 39 H 2.145365 1.083807 2.153464 3.400323 3.866195 40 H 3.865429 3.400415 2.152395 1.083925 2.146171 41 H 3.385181 3.864934 3.392048 2.145450 1.082603 42 H 8.623133 9.729042 9.738075 8.633283 7.370192 43 H 8.450949 9.652561 9.878859 8.946690 7.638061 31 32 33 34 35 31 C 0.000000 32 H 15.066233 0.000000 33 H 13.465301 4.163179 0.000000 34 H 10.128256 5.619620 6.063717 0.000000 35 H 10.052163 8.140053 6.994812 4.187006 0.000000 36 H 8.604226 6.918577 4.898053 3.974246 5.128107 37 H 6.632030 9.730931 9.761490 5.051828 7.592637 38 H 4.580461 11.775662 11.293744 6.879989 8.510203 39 H 2.671845 14.059793 13.176084 9.050170 9.921907 40 H 2.673147 13.268179 11.203755 8.643539 8.132311 41 H 4.596569 10.791407 8.892006 6.306923 6.313816 42 H 11.039377 5.196636 2.577219 4.782152 6.218864 43 H 11.231750 4.792396 3.554465 4.774200 7.295965 36 37 38 39 40 36 H 0.000000 37 H 5.543511 0.000000 38 H 6.620871 2.248030 0.000000 39 H 8.318231 4.699703 2.453113 0.000000 40 H 6.501285 6.335636 4.949239 4.294412 0.000000 41 H 4.085589 4.785253 4.287540 4.948741 2.478501 42 H 2.503612 7.484970 8.872196 10.704873 8.881351 43 H 3.185431 6.906410 8.512922 10.534622 9.363659 41 42 43 41 H 0.000000 42 H 6.533976 0.000000 43 H 6.987224 1.777265 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186669 0.0636894 0.0615278 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4211580718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.001694 -0.000673 0.000443 Rot= 1.000000 0.000013 0.000011 -0.000042 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1684 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062361 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006374 -0.000004835 0.000012968 2 9 -0.000030835 -0.000022908 -0.000012978 3 9 -0.000020214 -0.000002644 0.000020738 4 8 0.000001447 -0.000014706 -0.000058732 5 1 -0.000010821 0.000018448 0.000057439 6 7 -0.000012166 -0.000010979 -0.000026622 7 7 0.000001321 0.000039196 -0.000019735 8 7 0.000039542 0.000000646 -0.000007961 9 7 -0.000004113 -0.000001873 -0.000000357 10 7 0.000034760 -0.000036021 -0.000046066 11 6 -0.000009191 -0.000071862 -0.000013891 12 6 -0.000021398 0.000022629 0.000084086 13 6 -0.000023995 0.000005230 0.000001158 14 6 0.000053128 0.000023238 -0.000022872 15 6 -0.000042984 -0.000021338 0.000064410 16 6 -0.000006482 0.000021100 -0.000004421 17 6 0.000045517 0.000012630 0.000005035 18 6 -0.000001268 0.000014849 0.000015193 19 6 -0.000000594 -0.000033826 -0.000020287 20 6 0.000033755 0.000040052 -0.000029591 21 6 -0.000015113 -0.000011643 -0.000031404 22 6 0.000001434 0.000001592 -0.000006469 23 6 -0.000002564 0.000021273 -0.000001413 24 6 -0.000000099 -0.000008606 0.000004895 25 6 0.000006224 0.000014912 0.000004536 26 6 0.000004163 0.000003232 -0.000024482 27 6 -0.000003212 0.000011540 0.000022911 28 6 0.000010265 -0.000020468 0.000014338 29 6 0.000000903 0.000023309 0.000020940 30 6 -0.000005016 -0.000040953 -0.000015627 31 6 -0.000050091 0.000045948 0.000027649 32 1 -0.000000514 -0.000003696 -0.000009794 33 1 0.000004900 0.000003114 0.000006195 34 1 -0.000001858 -0.000004350 -0.000001177 35 1 0.000009371 0.000005159 0.000004142 36 1 0.000006676 0.000004884 -0.000003877 37 1 -0.000002384 -0.000008637 -0.000003215 38 1 -0.000004257 -0.000002714 -0.000001678 39 1 0.000000900 0.000001528 -0.000001832 40 1 -0.000000053 -0.000005610 -0.000000336 41 1 0.000002286 0.000004214 -0.000004108 42 1 0.000001280 -0.000002529 0.000005696 43 1 0.000004974 -0.000008525 -0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084086 RMS 0.000022531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064519 RMS 0.000011868 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -2.43D-07 DEPred=-2.47D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 6.92D-03 DXMaxT set to 2.34D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00738 0.01077 0.01111 0.01173 Eigenvalues --- 0.01449 0.01548 0.01632 0.01745 0.01803 Eigenvalues --- 0.01842 0.01877 0.01978 0.02072 0.02111 Eigenvalues --- 0.02116 0.02156 0.02177 0.02179 0.02208 Eigenvalues --- 0.02210 0.02229 0.02235 0.02240 0.02316 Eigenvalues --- 0.02361 0.02399 0.02418 0.02514 0.02525 Eigenvalues --- 0.02580 0.02594 0.02625 0.02921 0.03220 Eigenvalues --- 0.04475 0.04632 0.05363 0.05776 0.06586 Eigenvalues --- 0.08181 0.09202 0.09261 0.11279 0.13037 Eigenvalues --- 0.13185 0.15779 0.15895 0.15988 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16082 Eigenvalues --- 0.16637 0.17531 0.17821 0.20290 0.20996 Eigenvalues --- 0.22044 0.22710 0.22974 0.23101 0.23366 Eigenvalues --- 0.23921 0.24098 0.24402 0.24628 0.24754 Eigenvalues --- 0.24985 0.25000 0.25357 0.25878 0.26319 Eigenvalues --- 0.27787 0.30123 0.30513 0.30733 0.32440 Eigenvalues --- 0.32754 0.33276 0.34298 0.34557 0.34988 Eigenvalues --- 0.35024 0.35240 0.35352 0.35392 0.35440 Eigenvalues --- 0.35474 0.35486 0.35641 0.35667 0.35802 Eigenvalues --- 0.35952 0.36005 0.36347 0.36681 0.40382 Eigenvalues --- 0.42161 0.42740 0.45558 0.46009 0.46227 Eigenvalues --- 0.47039 0.47901 0.48070 0.49185 0.49398 Eigenvalues --- 0.50083 0.51457 0.51965 0.52590 0.54551 Eigenvalues --- 0.54857 0.55626 0.57508 0.58821 0.61081 Eigenvalues --- 0.64840 0.69114 1.34798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.07143900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89864 0.57546 -0.23785 -0.15192 -0.08365 RFO-DIIS coefs: -0.10875 0.06862 -0.00061 0.04005 Iteration 1 RMS(Cart)= 0.00043483 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00006 -0.00001 0.00005 3.29623 R2 3.24234 -0.00000 0.00001 -0.00001 -0.00000 3.24234 R3 2.53743 0.00004 -0.00020 0.00014 -0.00006 2.53737 R4 2.56009 -0.00003 0.00019 -0.00012 0.00007 2.56016 R5 1.85457 -0.00006 0.00008 -0.00010 -0.00003 1.85454 R6 2.60809 -0.00000 0.00009 -0.00005 0.00004 2.60814 R7 2.55667 0.00002 0.00001 0.00001 0.00002 2.55669 R8 2.49352 0.00006 -0.00015 0.00015 -0.00001 2.49351 R9 2.56075 0.00001 0.00010 -0.00005 0.00005 2.56081 R10 2.49339 -0.00001 -0.00004 0.00002 -0.00002 2.49337 R11 2.53418 -0.00005 0.00013 -0.00012 0.00001 2.53419 R12 2.74615 -0.00001 -0.00002 -0.00001 -0.00003 2.74612 R13 2.45411 0.00000 -0.00006 0.00003 -0.00002 2.45409 R14 2.60260 0.00000 0.00010 -0.00008 0.00002 2.60262 R15 2.18674 -0.00006 0.00019 -0.00018 0.00000 2.18674 R16 2.04181 0.00001 -0.00003 0.00004 0.00001 2.04182 R17 2.04061 0.00001 -0.00003 0.00003 0.00000 2.04061 R18 2.86519 -0.00002 0.00012 -0.00011 0.00001 2.86520 R19 2.05145 -0.00000 -0.00001 0.00000 -0.00000 2.05145 R20 2.06573 0.00001 -0.00006 0.00006 0.00000 2.06573 R21 2.94647 0.00001 -0.00012 0.00016 0.00004 2.94651 R22 2.77954 -0.00001 -0.00003 0.00001 -0.00002 2.77952 R23 2.80261 -0.00001 -0.00004 0.00000 -0.00004 2.80257 R24 2.78336 0.00002 0.00002 0.00004 0.00006 2.78341 R25 2.97989 -0.00002 -0.00011 0.00001 -0.00010 2.97979 R26 2.53901 -0.00001 0.00007 -0.00005 0.00002 2.53902 R27 2.04342 0.00001 -0.00001 0.00002 0.00001 2.04343 R28 2.74118 0.00001 0.00003 -0.00002 0.00001 2.74119 R29 2.53938 -0.00001 -0.00003 0.00002 -0.00002 2.53936 R30 2.05644 -0.00000 0.00001 -0.00001 0.00000 2.05644 R31 2.51072 -0.00002 -0.00011 0.00004 -0.00007 2.51065 R32 2.79124 0.00000 0.00002 0.00001 0.00003 2.79127 R33 2.05002 0.00001 -0.00003 0.00004 0.00001 2.05002 R34 2.57961 -0.00001 -0.00001 0.00000 -0.00001 2.57960 R35 2.03990 0.00001 -0.00002 0.00002 0.00000 2.03990 R36 2.78648 -0.00000 -0.00001 0.00001 -0.00001 2.78647 R37 2.64371 -0.00001 0.00001 -0.00002 -0.00001 2.64371 R38 2.64231 -0.00002 0.00011 -0.00011 0.00000 2.64231 R39 2.61414 0.00002 -0.00008 0.00010 0.00001 2.61415 R40 2.04829 0.00000 -0.00002 0.00002 0.00000 2.04829 R41 2.64201 -0.00001 0.00004 -0.00004 -0.00001 2.64201 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64015 0.00000 0.00001 -0.00000 0.00001 2.64015 R44 2.71036 -0.00001 0.00002 -0.00003 -0.00001 2.71035 R45 2.61599 0.00002 -0.00011 0.00011 0.00000 2.61599 R46 2.04832 -0.00001 0.00002 -0.00002 -0.00000 2.04832 R47 2.04582 0.00001 -0.00004 0.00004 0.00000 2.04582 A1 1.55233 0.00000 0.00007 -0.00009 -0.00002 1.55231 A2 1.87086 -0.00001 -0.00003 0.00002 -0.00001 1.87085 A3 1.79633 0.00002 0.00005 0.00002 0.00007 1.79639 A4 1.79501 0.00004 -0.00007 0.00014 0.00008 1.79508 A5 1.90659 0.00000 -0.00000 -0.00005 -0.00005 1.90654 A6 2.09432 0.00000 -0.00023 0.00018 -0.00005 2.09427 A7 2.28216 -0.00001 0.00024 -0.00013 0.00010 2.28226 A8 1.95565 0.00000 0.00001 0.00000 0.00001 1.95565 A9 1.99953 -0.00004 0.00005 -0.00013 -0.00008 1.99945 A10 2.15810 0.00002 0.00002 0.00002 0.00003 2.15814 A11 2.12555 0.00003 -0.00007 0.00012 0.00005 2.12560 A12 1.92727 -0.00001 -0.00003 0.00002 -0.00001 1.92727 A13 2.21088 0.00001 0.00007 -0.00002 0.00005 2.21093 A14 2.14501 0.00000 -0.00005 0.00000 -0.00005 2.14496 A15 1.93294 -0.00001 -0.00007 0.00005 -0.00002 1.93292 A16 1.88745 0.00001 0.00011 -0.00004 0.00008 1.88752 A17 1.90111 -0.00001 0.00001 -0.00007 -0.00006 1.90105 A18 1.95822 -0.00000 0.00024 -0.00020 0.00004 1.95826 A19 1.87546 0.00001 -0.00029 0.00024 -0.00005 1.87541 A20 1.90800 -0.00000 -0.00000 0.00001 0.00001 1.90801 A21 1.96979 -0.00000 -0.00020 0.00009 -0.00012 1.96967 A22 2.01127 -0.00001 -0.00001 -0.00000 -0.00001 2.01126 A23 2.00339 -0.00000 -0.00005 0.00004 -0.00001 2.00338 A24 2.12831 0.00001 0.00011 0.00000 0.00011 2.12842 A25 2.10592 0.00001 0.00028 -0.00016 0.00013 2.10605 A26 2.03728 0.00001 -0.00011 0.00002 -0.00009 2.03720 A27 2.15022 -0.00001 -0.00003 -0.00009 -0.00012 2.15011 A28 1.94114 -0.00000 0.00005 -0.00002 0.00003 1.94118 A29 2.08243 0.00001 -0.00000 0.00009 0.00009 2.08252 A30 2.10247 -0.00000 0.00003 0.00003 0.00006 2.10253 A31 2.10232 0.00000 0.00014 -0.00007 0.00007 2.10239 A32 2.08104 -0.00000 -0.00007 0.00005 -0.00002 2.08102 A33 2.09974 -0.00000 -0.00007 0.00002 -0.00005 2.09969 A34 2.11022 -0.00001 0.00013 -0.00012 0.00002 2.11023 A35 2.07317 0.00001 0.00003 0.00004 0.00006 2.07324 A36 2.08348 -0.00000 -0.00017 0.00007 -0.00010 2.08339 A37 2.01943 -0.00001 -0.00003 0.00002 -0.00001 2.01942 A38 2.06715 0.00001 -0.00008 0.00008 0.00000 2.06715 A39 2.17795 -0.00000 0.00008 -0.00008 -0.00000 2.17795 A40 2.15197 0.00002 0.00016 -0.00011 0.00005 2.15202 A41 2.05830 0.00000 -0.00009 0.00005 -0.00004 2.05825 A42 2.12317 0.00001 0.00010 -0.00006 0.00004 2.12321 A43 2.09111 -0.00001 -0.00002 0.00003 0.00001 2.09112 A44 2.18806 0.00000 -0.00006 0.00008 0.00001 2.18808 A45 2.02979 -0.00001 -0.00003 -0.00000 -0.00003 2.02976 A46 2.15302 -0.00001 -0.00004 0.00005 0.00000 2.15302 A47 1.93344 -0.00000 0.00011 -0.00013 -0.00002 1.93342 A48 1.93653 0.00000 0.00004 -0.00004 0.00000 1.93654 A49 1.98938 -0.00001 -0.00005 0.00005 0.00000 1.98938 A50 2.19583 0.00000 -0.00010 0.00008 -0.00002 2.19581 A51 2.09774 0.00000 0.00014 -0.00013 0.00002 2.09775 A52 1.93476 0.00000 -0.00008 0.00010 0.00002 1.93478 A53 2.10144 -0.00001 0.00018 -0.00016 0.00003 2.10146 A54 2.24699 0.00001 -0.00010 0.00005 -0.00005 2.24694 A55 1.99259 -0.00000 0.00005 -0.00007 -0.00001 1.99258 A56 2.07677 -0.00000 0.00001 -0.00002 -0.00001 2.07676 A57 2.21382 0.00000 -0.00006 0.00009 0.00002 2.21384 A58 2.12167 0.00000 -0.00005 0.00006 0.00002 2.12169 A59 2.08790 -0.00000 0.00001 -0.00002 -0.00001 2.08789 A60 2.07362 -0.00000 0.00003 -0.00004 -0.00001 2.07361 A61 2.10920 0.00000 -0.00002 0.00003 0.00001 2.10921 A62 2.10031 -0.00000 0.00002 -0.00002 -0.00000 2.10030 A63 2.07368 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A64 2.09132 -0.00000 -0.00001 0.00001 0.00000 2.09132 A65 2.10019 0.00000 -0.00003 0.00003 0.00000 2.10020 A66 2.09167 0.00000 0.00003 -0.00004 -0.00000 2.09167 A67 2.09180 -0.00000 0.00003 -0.00003 -0.00001 2.09179 A68 2.09453 0.00000 -0.00003 0.00003 -0.00000 2.09452 A69 2.09686 -0.00000 0.00000 0.00001 0.00001 2.09687 A70 2.09206 -0.00001 0.00001 -0.00001 0.00000 2.09206 A71 2.09121 0.00000 0.00001 -0.00002 -0.00001 2.09120 A72 2.09991 0.00000 -0.00002 0.00003 0.00001 2.09992 A73 2.10837 0.00001 -0.00004 0.00005 0.00001 2.10837 A74 2.07428 -0.00000 0.00002 -0.00004 -0.00002 2.07426 A75 2.10054 -0.00000 0.00002 -0.00000 0.00001 2.10055 A76 3.14110 -0.00001 0.00021 -0.00017 0.00004 3.14114 A77 3.14137 0.00004 0.00031 0.00043 0.00074 3.14211 D1 0.01106 0.00001 0.00007 -0.00008 -0.00000 0.01106 D2 3.12891 0.00000 -0.00008 0.00009 0.00001 3.12892 D3 -0.01004 -0.00001 -0.00007 0.00007 0.00001 -0.01003 D4 3.13565 -0.00000 -0.00000 0.00004 0.00003 3.13568 D5 -0.80583 0.00000 0.00009 -0.00005 0.00005 -0.80578 D6 1.75037 0.00001 -0.00002 0.00008 0.00006 1.75043 D7 2.97215 -0.00000 -0.00005 0.00005 -0.00000 2.97215 D8 -0.00870 0.00001 0.00009 -0.00006 0.00003 -0.00867 D9 3.13355 -0.00000 -0.00005 0.00004 -0.00001 3.13354 D10 0.00872 -0.00000 -0.00005 0.00006 0.00001 0.00873 D11 -3.12594 -0.00000 0.00006 -0.00002 0.00004 -3.12590 D12 0.00076 0.00001 0.00006 0.00000 0.00006 0.00082 D13 3.12757 0.00000 0.00033 -0.00018 0.00014 3.12772 D14 0.00503 -0.00001 -0.00010 0.00003 -0.00006 0.00497 D15 -3.13721 -0.00000 0.00004 -0.00006 -0.00002 -3.13723 D16 -0.00630 -0.00000 -0.00001 -0.00004 -0.00005 -0.00635 D17 3.12867 -0.00000 -0.00011 0.00003 -0.00008 3.12860 D18 -3.13099 0.00000 -0.00031 0.00017 -0.00014 -3.13113 D19 0.00398 0.00000 -0.00041 0.00025 -0.00016 0.00381 D20 -0.88175 -0.00001 -0.00044 -0.00024 -0.00068 -0.88243 D21 -3.03406 -0.00000 -0.00076 -0.00001 -0.00077 -3.03483 D22 1.17721 -0.00000 -0.00083 0.00004 -0.00079 1.17642 D23 2.24142 -0.00001 -0.00011 -0.00048 -0.00058 2.24084 D24 0.08911 -0.00001 -0.00043 -0.00024 -0.00067 0.08844 D25 -1.98280 -0.00001 -0.00049 -0.00020 -0.00069 -1.98349 D26 -0.00884 -0.00000 -0.00006 0.00006 -0.00000 -0.00884 D27 -3.12815 -0.00000 0.00008 -0.00010 -0.00002 -3.12817 D28 0.00082 -0.00000 0.00001 -0.00000 0.00001 0.00082 D29 -3.13926 0.00000 0.00000 -0.00001 -0.00000 -3.13927 D30 1.14184 -0.00001 -0.00003 0.00009 0.00006 1.14190 D31 -1.36996 -0.00001 0.00015 -0.00005 0.00010 -1.36986 D32 -2.67774 -0.00001 -0.00002 0.00006 0.00005 -2.67770 D33 -3.03044 -0.00000 0.00023 -0.00006 0.00017 -3.03026 D34 0.74094 -0.00000 0.00041 -0.00020 0.00021 0.74115 D35 -0.56684 -0.00000 0.00024 -0.00008 0.00016 -0.56668 D36 -0.93269 0.00000 0.00018 -0.00001 0.00018 -0.93252 D37 2.83869 0.00000 0.00036 -0.00015 0.00021 2.83890 D38 1.53090 0.00000 0.00019 -0.00003 0.00016 1.53107 D39 -0.04542 -0.00001 -0.00012 -0.00006 -0.00018 -0.04560 D40 -2.56684 0.00000 0.00001 0.00011 0.00012 -2.56673 D41 2.45270 -0.00001 -0.00037 0.00012 -0.00025 2.45244 D42 -0.06873 0.00000 -0.00023 0.00028 0.00005 -0.06868 D43 0.09708 0.00001 -0.00006 0.00010 0.00005 0.09713 D44 2.66512 0.00000 -0.00015 0.00017 0.00002 2.66514 D45 -2.35442 0.00001 -0.00001 0.00011 0.00010 -2.35432 D46 0.21362 0.00000 -0.00011 0.00017 0.00006 0.21368 D47 -2.87576 0.00001 0.00052 0.00005 0.00057 -2.87520 D48 0.27954 0.00000 0.00062 -0.00011 0.00051 0.28005 D49 -0.28299 -0.00000 0.00038 -0.00012 0.00026 -0.28273 D50 2.87232 -0.00001 0.00048 -0.00028 0.00020 2.87252 D51 2.28828 0.00000 0.00053 0.00005 0.00057 2.28885 D52 -0.83960 -0.00000 0.00062 -0.00011 0.00051 -0.83908 D53 0.07792 -0.00001 -0.00073 -0.00007 -0.00080 0.07712 D54 3.06609 -0.00000 -0.00078 0.00006 -0.00072 3.06537 D55 -2.47311 -0.00000 -0.00056 0.00007 -0.00048 -2.47360 D56 0.51506 -0.00000 -0.00061 0.00020 -0.00040 0.51466 D57 1.24625 -0.00001 -0.00069 -0.00012 -0.00081 1.24544 D58 -2.04876 -0.00001 -0.00074 0.00001 -0.00073 -2.04949 D59 -0.19962 -0.00000 -0.00005 -0.00014 -0.00019 -0.19981 D60 -2.55674 -0.00000 -0.00021 0.00004 -0.00017 -2.55691 D61 2.31845 0.00000 0.00012 0.00003 0.00014 2.31859 D62 -0.03867 0.00000 -0.00004 0.00020 0.00016 -0.03851 D63 3.13684 -0.00000 -0.00015 0.00005 -0.00010 3.13674 D64 -0.20020 0.00000 -0.00020 0.00002 -0.00019 -0.20038 D65 -0.01861 -0.00000 -0.00025 0.00021 -0.00004 -0.01866 D66 2.92754 0.00000 -0.00030 0.00017 -0.00013 2.92741 D67 -2.83417 0.00000 0.00013 0.00001 0.00014 -2.83403 D68 0.50376 0.00000 0.00026 -0.00007 0.00019 0.50395 D69 0.49870 0.00001 0.00017 0.00006 0.00023 0.49893 D70 -2.44655 0.00000 0.00030 -0.00002 0.00028 -2.44628 D71 -0.27111 -0.00001 -0.00044 0.00004 -0.00040 -0.27151 D72 2.66006 -0.00000 -0.00060 0.00015 -0.00045 2.65961 D73 2.73580 0.00001 0.00058 -0.00000 0.00057 2.73637 D74 -0.24652 0.00001 0.00065 -0.00015 0.00049 -0.24602 D75 -0.11811 -0.00000 0.00036 -0.00001 0.00035 -0.11776 D76 2.99838 -0.00000 0.00020 0.00017 0.00037 2.99875 D77 1.21546 0.00001 0.00028 0.00014 0.00042 1.21588 D78 -1.95123 0.00001 0.00012 0.00031 0.00043 -1.95080 D79 -2.71178 0.00000 0.00047 -0.00008 0.00039 -2.71139 D80 0.40471 0.00000 0.00031 0.00010 0.00041 0.40511 D81 0.00753 0.00001 0.00005 -0.00006 -0.00001 0.00752 D82 -3.13571 0.00000 0.00005 -0.00005 0.00000 -3.13571 D83 -3.13859 -0.00000 -0.00002 -0.00002 -0.00004 -3.13863 D84 0.00134 -0.00000 -0.00001 -0.00001 -0.00002 0.00132 D85 -3.10262 -0.00001 -0.00030 -0.00018 -0.00047 -3.10310 D86 0.03907 -0.00001 -0.00031 -0.00016 -0.00047 0.03860 D87 0.04070 -0.00000 -0.00031 -0.00018 -0.00049 0.04021 D88 -3.10080 -0.00000 -0.00032 -0.00016 -0.00048 -3.10128 D89 -3.13975 -0.00000 -0.00002 0.00000 -0.00002 -3.13978 D90 0.00446 -0.00000 -0.00006 0.00000 -0.00005 0.00440 D91 0.00174 -0.00000 -0.00001 -0.00002 -0.00003 0.00171 D92 -3.13723 -0.00000 -0.00004 -0.00002 -0.00006 -3.13729 D93 3.14032 0.00000 0.00003 -0.00001 0.00002 3.14033 D94 -0.00084 0.00000 0.00001 0.00001 0.00002 -0.00082 D95 -0.00118 0.00000 0.00002 0.00001 0.00002 -0.00116 D96 3.14085 0.00000 -0.00001 0.00004 0.00003 3.14088 D97 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00112 D98 -3.14136 -0.00000 -0.00002 0.00001 -0.00001 -3.14136 D99 3.13787 0.00000 0.00004 0.00002 0.00005 3.13792 D100 -0.00234 0.00000 0.00002 0.00001 0.00002 -0.00232 D101 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 D102 -3.14072 -0.00000 -0.00000 -0.00003 -0.00004 -3.14076 D103 3.14019 0.00000 0.00002 0.00000 0.00002 3.14021 D104 -0.00051 -0.00000 0.00001 -0.00002 -0.00001 -0.00052 D105 0.00058 0.00000 0.00001 -0.00000 0.00000 0.00058 D106 -3.14158 0.00000 0.00000 -0.00001 -0.00000 -3.14158 D107 3.14128 0.00000 0.00001 0.00002 0.00003 3.14131 D108 -0.00088 0.00000 0.00000 0.00002 0.00002 -0.00086 D109 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00002 D110 3.14118 -0.00000 0.00001 -0.00002 -0.00001 3.14117 D111 -3.14099 0.00000 -0.00001 0.00001 -0.00000 -3.14099 D112 0.00016 -0.00000 0.00002 -0.00002 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002512 0.000006 NO RMS Displacement 0.000435 0.000004 NO Predicted change in Energy=-1.016688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681521 5.295697 7.291466 2 9 0 -1.137204 7.907086 3.758600 3 9 0 3.819974 9.713591 3.896607 4 8 0 3.132803 5.686355 4.876370 5 1 0 3.388416 5.429256 3.964409 6 7 0 5.359660 7.366859 0.980957 7 7 0 4.536681 5.974755 2.543028 8 7 0 5.011023 7.104418 3.122003 9 7 0 2.005094 7.549816 8.468218 10 7 0 -0.404800 9.354873 15.458734 11 6 0 4.765898 6.183764 1.260578 12 6 0 5.491463 7.919693 2.171802 13 6 0 4.924841 7.273618 4.562726 14 6 0 3.516090 7.000508 5.052306 15 6 0 2.373571 8.051470 4.906296 16 6 0 1.033296 7.532944 4.539889 17 6 0 0.077548 8.367559 4.098068 18 6 0 0.273725 9.799951 4.216107 19 6 0 1.550763 10.217375 4.190587 20 6 0 2.587334 9.405183 4.366615 21 6 0 3.014668 7.629473 6.283729 22 6 0 2.263350 6.938987 7.351671 23 6 0 1.047710 5.495822 8.873269 24 6 0 1.313531 6.747570 9.348529 25 6 0 0.937688 7.291132 10.666687 26 6 0 0.275141 6.509564 11.619238 27 6 0 -0.072440 7.035329 12.850668 28 6 0 0.241120 8.363821 13.153066 29 6 0 0.903858 9.153808 12.210404 30 6 0 1.246633 8.618158 10.980797 31 6 0 -0.116491 8.912661 14.428990 32 1 0 4.495035 5.457164 0.508159 33 1 0 5.913745 8.889392 2.389581 34 1 0 0.829213 6.476194 4.644378 35 1 0 -0.575817 10.417677 4.500579 36 1 0 3.616106 8.435154 6.691157 37 1 0 0.524183 4.686080 9.358541 38 1 0 0.027157 5.476719 11.403390 39 1 0 -0.585413 6.422223 13.582512 40 1 0 1.146700 10.183701 12.445431 41 1 0 1.759936 9.223322 10.244368 42 1 0 5.255862 8.278581 4.805541 43 1 0 5.585828 6.548699 5.044947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219742 0.000000 3 F 5.967901 5.277890 0.000000 4 O 2.844560 4.941054 4.201282 0.000000 5 H 3.741743 5.163645 4.306549 0.981382 0.000000 6 N 7.592163 7.086352 4.047072 4.791370 4.067074 7 N 5.582179 6.115921 4.040388 2.738345 1.906936 8 N 5.633957 6.232995 2.970924 2.935373 2.479651 9 N 2.563299 5.672934 5.373579 4.200666 5.166687 10 N 9.355956 11.812098 12.315039 11.745599 12.724719 11 C 6.831812 6.637511 4.505896 3.998546 3.126890 12 C 6.900143 6.815959 2.997814 4.226791 3.720017 13 C 4.677320 6.147868 2.760056 2.414369 2.473916 14 C 3.359444 4.914133 2.964592 1.380167 1.915373 15 C 3.709751 3.696430 2.423675 2.484170 2.965311 16 C 3.605086 2.336978 3.596472 2.816210 3.209871 17 C 4.712414 1.342720 3.982228 4.138742 4.428694 18 C 5.632764 2.404780 3.561660 5.052915 5.372860 19 C 5.818545 3.570604 2.342978 4.848020 5.133635 20 C 5.124756 4.060314 1.354779 3.793029 4.075721 21 C 2.870423 4.867380 3.269621 2.402150 3.218678 22 C 1.744292 5.040947 4.696698 2.907259 3.875385 23 C 1.715771 6.062004 7.088173 4.512108 5.438773 24 C 2.544575 6.212720 6.693504 4.943292 5.918771 25 C 3.990885 7.239216 7.746604 6.397000 7.375173 26 C 4.709670 8.107862 9.081337 7.369544 8.334024 27 C 6.083373 9.195618 10.124188 8.699583 9.670708 28 C 6.771004 9.506018 10.015594 9.167025 10.146357 29 C 6.299661 8.783692 8.828155 8.413054 9.383057 30 C 4.983878 7.638615 7.616286 7.029732 7.999127 31 C 8.201190 10.766162 11.272459 10.593371 11.572637 32 H 7.345419 6.949071 5.482194 4.581427 3.629193 33 H 7.406406 7.249483 2.708192 4.917033 4.563980 34 H 3.021105 2.588213 4.470409 2.446261 2.847448 35 H 6.254543 2.677453 4.492605 6.023329 6.394292 36 H 3.736199 5.610054 3.079850 3.329104 4.064778 37 H 2.446194 6.670415 8.122244 5.281601 6.152463 38 H 4.435945 8.105877 9.417449 7.231250 8.163257 39 H 6.781247 9.950806 11.138101 9.495448 10.453956 40 H 7.123340 9.266080 8.969381 9.025598 9.977865 41 H 4.914470 7.224339 6.691651 6.573454 7.515635 42 H 5.277626 6.488866 2.224228 3.351423 3.509062 43 H 4.675519 6.978472 3.801771 2.605646 2.692460 6 7 8 9 10 6 N 0.000000 7 N 2.248402 0.000000 8 N 2.185063 1.355120 0.000000 9 N 8.206441 6.633071 6.149472 0.000000 10 N 15.709463 14.235832 13.659818 7.611381 0.000000 11 C 1.352944 1.319433 2.091075 7.838254 15.439550 12 C 1.319511 2.198227 1.341036 7.206694 14.607129 13 C 3.609270 2.432467 1.453182 4.884064 12.306896 14 C 4.484288 2.896593 2.443704 3.775355 11.367065 15 C 4.979328 3.817962 3.322162 3.615898 10.989638 16 C 5.604552 4.323091 4.244567 4.046782 11.162828 17 C 6.214378 5.294103 5.185306 4.845859 11.413684 18 C 6.500221 5.966919 5.559223 5.112846 11.271875 19 C 5.738891 5.443344 4.775539 5.061661 11.469057 20 C 4.827343 4.346638 3.566069 4.539223 11.488712 21 C 5.804080 4.364339 3.775927 2.407817 9.942359 22 C 7.096211 5.405630 5.046500 1.298648 8.870174 23 C 9.185983 7.243912 7.167461 2.302074 7.769839 24 C 9.315092 7.569728 7.250408 1.377245 6.861873 25 C 10.647673 8.982173 8.576081 2.457547 5.387487 26 C 11.822027 10.041132 9.746047 3.742164 4.826990 27 C 13.057858 11.340911 10.976943 4.877162 3.506103 28 C 13.242116 11.693263 11.178564 5.071687 2.591428 29 C 12.212610 10.805644 10.181740 4.217755 3.507800 30 C 10.884831 9.434402 8.844359 2.833667 4.829275 31 C 14.602305 13.098068 12.546278 6.472191 1.157172 32 H 2.148965 2.100077 3.132390 8.598927 16.208646 33 H 2.146937 3.227222 2.130137 7.349956 14.523892 34 H 5.893971 4.290972 4.494422 4.142115 11.258769 35 H 7.544873 7.050475 6.640100 5.534247 11.010903 36 H 6.065279 4.909990 4.056539 2.556782 9.689375 37 H 10.037546 8.013242 8.054471 3.344661 7.737764 38 H 11.858977 9.954389 9.801515 4.101853 5.627830 39 H 13.965508 12.178107 11.883086 5.842789 3.486153 40 H 12.534664 11.281170 10.551838 4.846897 3.489141 41 H 10.110156 8.807618 8.110943 2.452637 5.647389 42 H 3.933122 3.308142 2.067100 4.951142 12.111649 43 H 4.151693 2.773035 2.082532 5.053977 12.337309 11 12 13 14 15 11 C 0.000000 12 C 2.090509 0.000000 13 C 3.480981 2.540667 0.000000 14 C 4.075082 3.611689 1.516199 0.000000 15 C 4.743714 4.149225 2.689251 1.559227 0.000000 16 C 5.148445 5.062871 3.900243 2.590429 1.483058 17 C 5.899232 5.763814 4.990878 3.821383 2.454560 18 C 6.480091 5.910951 5.304280 4.364521 2.818315 19 C 5.932290 4.988382 4.493172 3.866950 2.424953 20 C 4.977062 3.931647 3.169538 2.667437 1.472919 21 C 5.512615 4.809020 2.595620 1.470858 1.576834 22 C 6.628313 6.181710 3.869590 2.619203 2.688796 23 C 8.500074 8.398318 6.064115 4.791319 4.901645 24 C 8.812018 8.386560 6.018488 4.834540 4.749449 25 C 10.215495 9.658935 7.290819 6.184973 5.985146 26 C 11.294906 10.883590 8.485155 7.339576 7.200311 27 C 12.588283 12.073826 9.680887 8.584475 8.374279 28 C 12.909591 12.179963 9.844782 8.843437 8.523739 29 C 11.984791 11.105975 8.842533 7.918259 7.531613 30 C 10.620460 9.803307 7.518553 6.550896 6.204086 31 C 14.307050 13.515686 11.200208 10.235926 9.880473 32 H 1.080485 3.134427 4.463603 4.897909 5.529434 33 H 3.148433 1.079845 2.882918 4.050523 4.423664 34 H 5.199337 5.471188 4.173335 2.767782 2.221517 35 H 7.547022 6.962399 6.336103 5.359585 3.802950 36 H 5.990156 4.920084 2.755389 2.180378 2.208356 37 H 9.263488 9.315543 7.004355 5.731645 5.879505 38 H 11.217496 11.002226 8.602956 7.404786 7.372057 39 H 13.435902 13.014420 10.603976 9.482677 9.310572 40 H 12.417691 11.382010 9.213033 8.390771 7.930333 41 H 9.949030 8.988329 6.789626 5.914600 5.499526 42 H 4.146696 2.668499 1.085580 2.172826 2.892980 43 H 3.889334 3.184885 1.093137 2.118491 3.549104 16 17 18 19 20 16 C 0.000000 17 C 1.343593 0.000000 18 C 2.412697 1.450574 0.000000 19 C 2.756076 2.366589 1.343771 0.000000 20 C 2.439331 2.729066 2.351867 1.328578 0.000000 21 C 2.641236 3.734776 4.061872 3.636138 2.647846 22 C 3.126010 4.171867 4.687802 4.609562 3.885569 23 C 4.788346 5.656026 6.388563 6.668856 6.161451 24 C 4.880406 5.631993 6.061351 6.220947 5.788346 25 C 6.132314 6.711579 6.953057 7.132926 6.847003 26 C 7.193003 7.749786 8.101420 8.399996 8.144409 27 C 8.398769 8.854678 9.072960 9.367881 9.201617 28 C 8.689345 9.056476 9.051672 9.245369 9.153736 29 C 7.840966 8.192128 8.045082 8.115856 8.026351 30 C 6.535174 6.985808 6.935720 6.982617 6.794431 31 C 10.050868 10.347112 10.258778 10.454994 10.430946 32 H 5.705028 6.393124 7.101277 6.699897 5.840707 33 H 5.502959 6.103477 5.997928 4.903343 3.903807 34 H 1.081336 2.107300 3.396961 3.837056 3.427407 35 H 3.303404 2.189038 1.088224 2.158369 3.323945 36 H 3.480351 4.387490 4.377220 3.700649 2.720813 37 H 5.619897 6.436252 7.256655 7.639165 7.172577 38 H 7.235194 7.856667 8.390958 8.764686 8.455977 39 H 9.253267 9.704561 9.993833 10.352520 10.192994 40 H 8.338883 8.609293 8.284391 8.264796 8.243106 41 H 5.993869 6.429600 6.235483 6.138416 5.938488 42 H 4.296116 5.227176 5.242489 4.226683 2.929665 43 H 4.685016 5.877583 6.282998 5.520042 4.196499 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.889359 2.423998 0.000000 24 C 3.614501 2.219513 1.365066 0.000000 25 C 4.861959 3.587578 2.539998 1.474537 0.000000 26 C 6.101382 4.727527 3.027355 2.508191 1.398989 27 C 7.280654 5.975296 4.409594 3.777393 2.419828 28 C 7.444436 6.306802 5.214659 4.270461 2.796060 29 C 6.473376 5.510075 4.953587 3.761402 2.419456 30 C 5.115261 4.126001 3.772297 2.483521 1.398253 31 C 8.820204 7.723177 6.625419 5.704705 4.230316 32 H 6.345677 7.349141 9.047685 9.483630 10.918509 33 H 5.015619 6.461563 8.788221 8.612568 9.789079 34 H 2.965424 3.098446 4.346538 4.736797 6.078166 35 H 4.883164 5.318917 6.780923 6.367255 7.077208 36 H 1.084826 2.122438 4.471907 3.900182 4.928240 37 H 4.931587 3.482502 1.079468 2.207467 2.944236 38 H 6.306386 4.853371 2.728260 2.737202 2.159604 39 H 8.227410 6.870653 5.069741 4.651715 3.402481 40 H 6.926757 6.141780 5.894603 4.628783 3.402143 41 H 4.449873 3.720121 4.035025 2.670422 2.141916 42 H 2.762125 4.151195 6.480641 6.206828 7.346749 43 H 3.051805 4.063516 6.029852 6.067363 7.332146 26 27 28 29 30 26 C 0.000000 27 C 1.383351 0.000000 28 C 2.406669 1.398090 0.000000 29 C 2.781508 2.418894 1.397109 0.000000 30 C 2.407815 2.782394 2.407176 1.384322 0.000000 31 C 3.717923 2.453042 1.434256 2.453851 3.719526 32 H 11.931937 13.254808 13.654234 12.786878 11.411404 33 H 11.074476 12.194519 12.178157 11.028030 9.780823 34 H 6.996913 8.274588 8.735374 8.026203 6.701676 35 H 8.165341 9.023173 8.930355 7.951617 6.967985 36 H 6.257470 7.314674 7.290535 6.191514 4.903968 37 H 2.915110 4.250868 5.291911 5.313931 4.314497 38 H 1.083907 2.129272 3.382677 3.865340 3.396225 39 H 2.145373 1.083807 2.153458 3.400318 3.866192 40 H 3.865423 3.400406 2.152391 1.083924 2.146175 41 H 3.385168 3.864933 3.392060 2.145460 1.082604 42 H 8.623426 9.729365 9.738382 8.633537 7.370415 43 H 8.451404 9.653087 9.879381 8.947134 7.638429 31 32 33 34 35 31 C 0.000000 32 H 15.066391 0.000000 33 H 13.465201 4.163253 0.000000 34 H 10.127653 5.620052 6.063011 0.000000 35 H 10.052333 8.140002 6.993309 4.186893 0.000000 36 H 8.604322 6.918844 4.897860 3.974117 5.128474 37 H 6.632035 9.730956 9.761231 5.051820 7.593485 38 H 4.580456 11.775753 11.293671 6.879425 8.510314 39 H 2.671833 14.059907 13.176027 9.049548 9.921958 40 H 2.673144 13.268382 11.203574 8.643081 8.132804 41 H 4.596580 10.791592 8.891755 6.306571 6.314534 42 H 11.039701 5.196801 2.577356 4.782238 6.219101 43 H 11.232320 4.792048 3.554904 4.774003 7.295971 36 37 38 39 40 36 H 0.000000 37 H 5.543509 0.000000 38 H 6.621030 2.248011 0.000000 39 H 8.318379 4.699715 2.453118 0.000000 40 H 6.501312 6.335634 4.949233 4.294402 0.000000 41 H 4.085570 4.785221 4.287527 4.948739 2.478521 42 H 2.503770 7.484963 8.872509 10.705222 8.881589 43 H 3.185675 6.906280 8.513387 10.535190 9.364094 41 42 43 41 H 0.000000 42 H 6.534132 0.000000 43 H 6.987491 1.777269 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186755 0.0636895 0.0615272 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4133672427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000525 -0.000168 0.000114 Rot= 1.000000 0.000003 0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1777 1282. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2067 1779. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062370 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006856 0.000004751 0.000013038 2 9 -0.000049118 -0.000028646 -0.000015307 3 9 -0.000038572 -0.000006846 0.000019313 4 8 -0.000004857 0.000003213 -0.000050650 5 1 -0.000005223 0.000006434 0.000049867 6 7 -0.000005127 -0.000004387 -0.000049273 7 7 -0.000003872 0.000021467 0.000012654 8 7 0.000029814 -0.000025718 -0.000049407 9 7 -0.000004533 -0.000000927 0.000006942 10 7 0.000010495 -0.000030699 -0.000058984 11 6 -0.000001445 -0.000027414 0.000010137 12 6 -0.000021342 0.000017332 0.000090167 13 6 -0.000030240 0.000010460 0.000012566 14 6 0.000055703 -0.000004746 -0.000021885 15 6 -0.000038959 -0.000004283 0.000046613 16 6 -0.000014041 0.000010873 -0.000006922 17 6 0.000072977 0.000033213 0.000018813 18 6 -0.000016326 -0.000006118 0.000002265 19 6 -0.000007466 -0.000001795 -0.000008793 20 6 0.000064397 0.000014834 -0.000025493 21 6 -0.000010457 -0.000007928 -0.000018174 22 6 0.000000329 -0.000007080 -0.000016638 23 6 -0.000005314 0.000018795 0.000005730 24 6 0.000002922 -0.000005287 -0.000003001 25 6 0.000004617 0.000017572 0.000007525 26 6 0.000004201 0.000000929 -0.000018618 27 6 -0.000004068 0.000009180 0.000015321 28 6 -0.000009233 -0.000015730 0.000000176 29 6 -0.000001762 0.000023389 0.000020041 30 6 -0.000002681 -0.000040238 -0.000014651 31 6 -0.000002895 0.000036900 0.000053459 32 1 0.000000352 -0.000000378 -0.000005822 33 1 0.000006855 0.000000705 -0.000000660 34 1 -0.000000219 -0.000003442 -0.000002816 35 1 0.000009766 0.000006692 0.000001189 36 1 0.000005736 0.000004560 -0.000004795 37 1 -0.000001397 -0.000010836 -0.000005878 38 1 -0.000004045 -0.000002961 -0.000001192 39 1 -0.000000018 0.000000716 -0.000002255 40 1 -0.000000119 -0.000004529 -0.000001297 41 1 0.000002265 0.000005226 -0.000001976 42 1 0.000000330 -0.000002446 0.000000679 43 1 0.000005713 -0.000004807 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090167 RMS 0.000022218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066839 RMS 0.000010286 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -8.50D-08 DEPred=-1.02D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 3.36D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00205 0.00652 0.01075 0.01109 0.01171 Eigenvalues --- 0.01450 0.01520 0.01698 0.01746 0.01803 Eigenvalues --- 0.01843 0.01875 0.02035 0.02085 0.02115 Eigenvalues --- 0.02118 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02227 0.02234 0.02235 0.02240 0.02319 Eigenvalues --- 0.02366 0.02399 0.02481 0.02520 0.02556 Eigenvalues --- 0.02583 0.02594 0.02713 0.02948 0.04264 Eigenvalues --- 0.04637 0.04725 0.05426 0.05756 0.06589 Eigenvalues --- 0.08271 0.09177 0.09248 0.11231 0.13021 Eigenvalues --- 0.13520 0.15769 0.15967 0.15988 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16037 0.16096 Eigenvalues --- 0.16605 0.17456 0.17770 0.20270 0.20987 Eigenvalues --- 0.22044 0.22829 0.22962 0.23145 0.23385 Eigenvalues --- 0.23917 0.24121 0.24386 0.24608 0.24759 Eigenvalues --- 0.24987 0.25000 0.25711 0.25911 0.26428 Eigenvalues --- 0.28184 0.30211 0.30644 0.30817 0.32437 Eigenvalues --- 0.33067 0.33255 0.34343 0.34614 0.34987 Eigenvalues --- 0.35047 0.35243 0.35353 0.35392 0.35447 Eigenvalues --- 0.35474 0.35478 0.35654 0.35779 0.35838 Eigenvalues --- 0.35962 0.36031 0.36400 0.36772 0.40382 Eigenvalues --- 0.42150 0.42738 0.45530 0.46011 0.46219 Eigenvalues --- 0.47055 0.47964 0.48341 0.49138 0.49398 Eigenvalues --- 0.50153 0.51639 0.51876 0.52541 0.54529 Eigenvalues --- 0.54742 0.55464 0.58417 0.58665 0.60679 Eigenvalues --- 0.64804 0.66303 1.35791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.15617761D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52151 -0.27377 -0.27618 -0.09560 0.06716 RFO-DIIS coefs: 0.05689 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046848 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29623 -0.00001 0.00005 -0.00004 0.00000 3.29624 R2 3.24234 -0.00000 0.00000 -0.00002 -0.00001 3.24232 R3 2.53737 0.00006 -0.00005 0.00010 0.00005 2.53742 R4 2.56016 -0.00004 0.00006 -0.00009 -0.00002 2.56014 R5 1.85454 -0.00005 -0.00002 -0.00007 -0.00009 1.85445 R6 2.60814 -0.00001 0.00004 -0.00002 0.00002 2.60816 R7 2.55669 0.00002 0.00002 0.00003 0.00005 2.55674 R8 2.49351 0.00005 -0.00000 0.00005 0.00005 2.49357 R9 2.56081 -0.00001 0.00005 -0.00005 -0.00000 2.56080 R10 2.49337 -0.00000 -0.00002 0.00000 -0.00001 2.49335 R11 2.53419 -0.00004 0.00001 -0.00005 -0.00005 2.53414 R12 2.74612 -0.00000 -0.00004 0.00002 -0.00003 2.74609 R13 2.45409 0.00001 -0.00002 0.00001 -0.00000 2.45408 R14 2.60262 0.00000 0.00000 0.00002 0.00002 2.60263 R15 2.18674 -0.00007 -0.00002 -0.00000 -0.00002 2.18671 R16 2.04182 0.00000 0.00001 -0.00000 0.00001 2.04183 R17 2.04061 0.00000 0.00001 -0.00000 0.00001 2.04062 R18 2.86520 -0.00003 -0.00001 -0.00005 -0.00006 2.86514 R19 2.05145 -0.00000 -0.00000 -0.00001 -0.00001 2.05144 R20 2.06573 0.00001 0.00001 -0.00000 0.00001 2.06574 R21 2.94651 0.00002 0.00001 0.00009 0.00010 2.94661 R22 2.77952 -0.00000 0.00000 -0.00003 -0.00002 2.77949 R23 2.80257 -0.00000 -0.00002 0.00000 -0.00002 2.80255 R24 2.78341 0.00001 0.00006 0.00002 0.00008 2.78349 R25 2.97979 -0.00001 -0.00008 -0.00006 -0.00014 2.97965 R26 2.53902 -0.00001 0.00001 -0.00002 -0.00001 2.53901 R27 2.04343 0.00000 0.00001 0.00000 0.00001 2.04344 R28 2.74119 -0.00000 0.00002 -0.00002 -0.00000 2.74119 R29 2.53936 0.00000 -0.00002 0.00001 -0.00001 2.53935 R30 2.05644 -0.00000 0.00000 -0.00001 -0.00001 2.05644 R31 2.51065 0.00001 -0.00007 0.00004 -0.00003 2.51062 R32 2.79127 -0.00000 0.00003 -0.00002 0.00001 2.79128 R33 2.05002 0.00000 0.00001 0.00000 0.00001 2.05004 R34 2.57960 -0.00001 -0.00000 -0.00001 -0.00002 2.57958 R35 2.03990 0.00001 0.00000 0.00001 0.00001 2.03991 R36 2.78647 -0.00000 -0.00000 -0.00000 -0.00001 2.78646 R37 2.64371 -0.00000 -0.00001 -0.00001 -0.00001 2.64370 R38 2.64231 -0.00002 -0.00001 -0.00002 -0.00003 2.64228 R39 2.61415 0.00001 0.00002 0.00000 0.00003 2.61418 R40 2.04829 0.00000 0.00000 0.00001 0.00001 2.04829 R41 2.64201 -0.00000 -0.00001 0.00000 -0.00001 2.64200 R42 2.04810 -0.00000 -0.00000 -0.00001 -0.00001 2.04809 R43 2.64015 -0.00000 0.00000 0.00000 0.00001 2.64016 R44 2.71035 -0.00000 -0.00001 -0.00000 -0.00001 2.71034 R45 2.61599 0.00002 0.00001 0.00001 0.00003 2.61602 R46 2.04832 -0.00000 -0.00000 -0.00001 -0.00001 2.04831 R47 2.04582 0.00001 0.00001 0.00001 0.00001 2.04584 A1 1.55231 0.00001 -0.00003 0.00005 0.00002 1.55233 A2 1.87085 0.00001 -0.00000 0.00005 0.00005 1.87089 A3 1.79639 -0.00001 0.00007 -0.00006 0.00001 1.79640 A4 1.79508 0.00000 0.00009 -0.00008 0.00001 1.79509 A5 1.90654 0.00002 -0.00006 0.00010 0.00004 1.90658 A6 2.09427 -0.00000 -0.00004 -0.00001 -0.00005 2.09422 A7 2.28226 -0.00002 0.00010 -0.00010 0.00000 2.28226 A8 1.95565 0.00000 0.00001 0.00001 0.00001 1.95567 A9 1.99945 -0.00001 -0.00009 0.00007 -0.00003 1.99942 A10 2.15814 -0.00000 0.00004 -0.00005 -0.00001 2.15813 A11 2.12560 0.00001 0.00006 -0.00002 0.00004 2.12564 A12 1.92727 -0.00001 -0.00001 -0.00003 -0.00004 1.92723 A13 2.21093 0.00000 0.00005 -0.00002 0.00003 2.21096 A14 2.14496 0.00001 -0.00004 0.00005 0.00001 2.14497 A15 1.93292 -0.00001 -0.00005 -0.00000 -0.00006 1.93286 A16 1.88752 0.00001 0.00009 -0.00003 0.00005 1.88758 A17 1.90105 -0.00000 -0.00007 0.00001 -0.00006 1.90099 A18 1.95826 -0.00000 0.00003 0.00000 0.00003 1.95829 A19 1.87541 0.00001 -0.00002 0.00003 0.00001 1.87542 A20 1.90801 -0.00000 0.00002 -0.00001 0.00001 1.90802 A21 1.96967 0.00000 -0.00012 0.00008 -0.00004 1.96963 A22 2.01126 -0.00001 -0.00003 -0.00001 -0.00004 2.01122 A23 2.00338 -0.00000 0.00005 -0.00010 -0.00004 2.00333 A24 2.12842 0.00001 0.00009 0.00003 0.00011 2.12853 A25 2.10605 0.00000 0.00010 -0.00003 0.00007 2.10612 A26 2.03720 0.00001 -0.00006 -0.00001 -0.00007 2.03712 A27 2.15011 -0.00001 -0.00013 0.00000 -0.00012 2.14998 A28 1.94118 -0.00000 0.00002 -0.00001 0.00001 1.94119 A29 2.08252 0.00001 0.00008 0.00004 0.00012 2.08264 A30 2.10253 -0.00000 0.00006 -0.00000 0.00006 2.10259 A31 2.10239 0.00000 0.00005 0.00000 0.00005 2.10245 A32 2.08102 -0.00000 -0.00001 -0.00001 -0.00002 2.08100 A33 2.09969 -0.00000 -0.00004 0.00001 -0.00003 2.09966 A34 2.11023 -0.00002 0.00001 -0.00005 -0.00004 2.11020 A35 2.07324 0.00001 0.00006 0.00002 0.00008 2.07331 A36 2.08339 0.00001 -0.00009 0.00005 -0.00004 2.08335 A37 2.01942 -0.00001 -0.00002 -0.00003 -0.00005 2.01936 A38 2.06715 0.00001 0.00001 0.00006 0.00007 2.06722 A39 2.17795 -0.00001 0.00000 -0.00003 -0.00003 2.17792 A40 2.15202 0.00000 0.00005 0.00003 0.00008 2.15211 A41 2.05825 0.00001 -0.00003 0.00003 0.00000 2.05825 A42 2.12321 0.00000 0.00004 -0.00001 0.00003 2.12324 A43 2.09112 -0.00001 -0.00001 -0.00002 -0.00002 2.09110 A44 2.18808 -0.00000 0.00004 -0.00005 -0.00001 2.18806 A45 2.02976 -0.00001 -0.00001 -0.00004 -0.00006 2.02970 A46 2.15302 -0.00001 0.00002 -0.00001 0.00002 2.15304 A47 1.93342 -0.00000 -0.00003 0.00000 -0.00003 1.93339 A48 1.93654 0.00001 -0.00002 0.00005 0.00003 1.93656 A49 1.98938 -0.00001 0.00001 -0.00004 -0.00002 1.98935 A50 2.19581 0.00000 0.00001 -0.00002 -0.00001 2.19581 A51 2.09775 0.00000 -0.00002 0.00005 0.00003 2.09778 A52 1.93478 -0.00000 0.00004 -0.00004 -0.00000 1.93477 A53 2.10146 -0.00001 0.00001 -0.00004 -0.00003 2.10143 A54 2.24694 0.00001 -0.00005 0.00009 0.00004 2.24697 A55 1.99258 -0.00000 -0.00002 0.00002 -0.00000 1.99258 A56 2.07676 0.00000 -0.00001 0.00001 0.00000 2.07677 A57 2.21384 -0.00000 0.00004 -0.00003 0.00000 2.21384 A58 2.12169 -0.00000 0.00003 -0.00003 -0.00000 2.12169 A59 2.08789 -0.00000 -0.00001 0.00001 -0.00000 2.08789 A60 2.07361 0.00000 -0.00002 0.00002 0.00000 2.07361 A61 2.10921 -0.00000 0.00001 -0.00001 -0.00000 2.10921 A62 2.10030 0.00000 -0.00001 0.00002 0.00001 2.10031 A63 2.07367 -0.00000 -0.00000 -0.00000 -0.00001 2.07366 A64 2.09132 -0.00000 0.00000 -0.00001 -0.00000 2.09132 A65 2.10020 -0.00000 0.00001 -0.00001 -0.00000 2.10019 A66 2.09167 0.00000 -0.00001 0.00002 0.00001 2.09168 A67 2.09179 0.00000 -0.00001 0.00002 0.00001 2.09180 A68 2.09452 0.00001 0.00000 -0.00000 0.00000 2.09453 A69 2.09687 -0.00001 0.00001 -0.00002 -0.00001 2.09685 A70 2.09206 -0.00001 0.00001 -0.00003 -0.00002 2.09204 A71 2.09120 0.00000 -0.00002 0.00003 0.00001 2.09122 A72 2.09992 0.00000 0.00001 -0.00000 0.00001 2.09992 A73 2.10837 0.00001 0.00001 0.00001 0.00002 2.10839 A74 2.07426 0.00000 -0.00003 0.00003 0.00000 2.07426 A75 2.10055 -0.00001 0.00002 -0.00004 -0.00002 2.10053 A76 3.14114 -0.00002 -0.00000 -0.00010 -0.00010 3.14104 A77 3.14211 -0.00001 0.00016 -0.00034 -0.00018 3.14193 D1 0.01106 0.00000 0.00014 -0.00001 0.00013 0.01119 D2 3.12892 0.00000 0.00014 -0.00005 0.00009 3.12901 D3 -0.01003 -0.00001 -0.00014 0.00002 -0.00013 -0.01016 D4 3.13568 -0.00000 -0.00004 0.00006 0.00002 3.13571 D5 -0.80578 0.00001 0.00005 0.00029 0.00034 -0.80544 D6 1.75043 0.00001 -0.00001 0.00044 0.00044 1.75087 D7 2.97215 0.00000 -0.00004 0.00036 0.00032 2.97247 D8 -0.00867 0.00001 0.00005 0.00010 0.00015 -0.00852 D9 3.13354 -0.00000 0.00004 -0.00009 -0.00006 3.13349 D10 0.00873 -0.00000 -0.00008 0.00010 0.00002 0.00876 D11 -3.12590 -0.00000 0.00006 -0.00010 -0.00004 -3.12594 D12 0.00082 0.00000 -0.00006 0.00031 0.00025 0.00107 D13 3.12772 -0.00000 0.00005 -0.00007 -0.00002 3.12770 D14 0.00497 -0.00001 0.00001 -0.00026 -0.00025 0.00472 D15 -3.13723 -0.00000 0.00002 -0.00007 -0.00005 -3.13728 D16 -0.00635 -0.00000 0.00009 -0.00027 -0.00018 -0.00653 D17 3.12860 -0.00000 -0.00004 -0.00007 -0.00012 3.12848 D18 -3.13113 0.00000 -0.00003 0.00016 0.00013 -3.13100 D19 0.00381 0.00001 -0.00017 0.00036 0.00019 0.00400 D20 -0.88243 -0.00000 -0.00064 0.00019 -0.00044 -0.88287 D21 -3.03483 0.00000 -0.00069 0.00021 -0.00048 -3.03531 D22 1.17642 0.00000 -0.00073 0.00023 -0.00049 1.17593 D23 2.24084 -0.00001 -0.00050 -0.00028 -0.00078 2.24006 D24 0.08844 -0.00001 -0.00056 -0.00026 -0.00082 0.08762 D25 -1.98349 -0.00001 -0.00060 -0.00023 -0.00083 -1.98432 D26 -0.00884 -0.00000 -0.00010 -0.00000 -0.00010 -0.00894 D27 -3.12817 -0.00000 -0.00009 0.00004 -0.00006 -3.12822 D28 0.00082 -0.00000 -0.00002 0.00001 -0.00001 0.00082 D29 -3.13927 0.00000 0.00003 -0.00002 0.00001 -3.13926 D30 1.14190 -0.00000 -0.00008 0.00009 0.00001 1.14191 D31 -1.36986 -0.00000 0.00004 -0.00007 -0.00003 -1.36989 D32 -2.67770 0.00000 -0.00000 -0.00002 -0.00002 -2.67772 D33 -3.03026 -0.00000 0.00002 0.00005 0.00006 -3.03020 D34 0.74115 -0.00000 0.00013 -0.00011 0.00002 0.74118 D35 -0.56668 0.00000 0.00009 -0.00006 0.00003 -0.56665 D36 -0.93252 0.00000 0.00004 0.00006 0.00010 -0.93242 D37 2.83890 -0.00000 0.00016 -0.00010 0.00006 2.83896 D38 1.53107 0.00000 0.00012 -0.00005 0.00007 1.53114 D39 -0.04560 -0.00001 -0.00007 -0.00017 -0.00025 -0.04585 D40 -2.56673 -0.00000 0.00022 -0.00014 0.00008 -2.56665 D41 2.45244 -0.00000 -0.00022 0.00001 -0.00020 2.45224 D42 -0.06868 0.00000 0.00008 0.00005 0.00012 -0.06856 D43 0.09713 0.00001 0.00010 0.00002 0.00012 0.09725 D44 2.66514 0.00000 0.00009 -0.00006 0.00004 2.66517 D45 -2.35432 0.00000 0.00009 0.00006 0.00015 -2.35417 D46 0.21368 -0.00000 0.00008 -0.00002 0.00006 0.21375 D47 -2.87520 0.00000 0.00047 0.00001 0.00048 -2.87471 D48 0.28005 0.00000 0.00042 -0.00007 0.00034 0.28040 D49 -0.28273 -0.00000 0.00016 -0.00001 0.00015 -0.28258 D50 2.87252 -0.00001 0.00011 -0.00010 0.00001 2.87253 D51 2.28885 0.00000 0.00045 0.00002 0.00047 2.28933 D52 -0.83908 -0.00000 0.00040 -0.00006 0.00034 -0.83875 D53 0.07712 -0.00000 -0.00061 -0.00005 -0.00066 0.07646 D54 3.06537 -0.00000 -0.00057 -0.00005 -0.00062 3.06476 D55 -2.47360 0.00000 -0.00031 -0.00001 -0.00032 -2.47392 D56 0.51466 -0.00000 -0.00027 -0.00001 -0.00028 0.51438 D57 1.24544 -0.00001 -0.00061 -0.00006 -0.00068 1.24476 D58 -2.04949 -0.00001 -0.00057 -0.00007 -0.00063 -2.05012 D59 -0.19981 -0.00000 -0.00017 -0.00001 -0.00017 -0.19998 D60 -2.55691 -0.00000 -0.00011 -0.00008 -0.00019 -2.55710 D61 2.31859 0.00000 0.00013 0.00004 0.00017 2.31876 D62 -0.03851 0.00000 0.00019 -0.00004 0.00015 -0.03836 D63 3.13674 -0.00000 -0.00006 -0.00008 -0.00013 3.13660 D64 -0.20038 0.00000 -0.00016 0.00005 -0.00011 -0.20049 D65 -0.01866 -0.00000 -0.00000 0.00001 0.00001 -0.01865 D66 2.92741 0.00000 -0.00011 0.00014 0.00003 2.92744 D67 -2.83403 0.00000 0.00014 0.00002 0.00017 -2.83386 D68 0.50395 0.00000 0.00017 0.00006 0.00023 0.50418 D69 0.49893 0.00000 0.00025 -0.00010 0.00015 0.49908 D70 -2.44628 0.00000 0.00028 -0.00006 0.00022 -2.44605 D71 -0.27151 -0.00000 -0.00038 0.00009 -0.00029 -0.27180 D72 2.65961 0.00000 -0.00042 0.00007 -0.00035 2.65926 D73 2.73637 0.00000 0.00044 -0.00003 0.00041 2.73678 D74 -0.24602 0.00000 0.00040 -0.00003 0.00036 -0.24566 D75 -0.11776 -0.00000 0.00030 -0.00008 0.00022 -0.11754 D76 2.99875 -0.00000 0.00030 -0.00012 0.00017 2.99892 D77 1.21588 0.00001 0.00036 -0.00004 0.00032 1.21620 D78 -1.95080 0.00000 0.00036 -0.00008 0.00028 -1.95052 D79 -2.71139 0.00000 0.00031 0.00002 0.00032 -2.71107 D80 0.40511 0.00000 0.00030 -0.00003 0.00028 0.40539 D81 0.00752 0.00000 0.00013 -0.00002 0.00011 0.00763 D82 -3.13571 0.00000 0.00008 0.00001 0.00009 -3.13562 D83 -3.13863 -0.00000 0.00001 -0.00007 -0.00006 -3.13869 D84 0.00132 -0.00000 -0.00004 -0.00003 -0.00008 0.00124 D85 -3.10310 -0.00001 -0.00041 -0.00024 -0.00064 -3.10374 D86 0.03860 -0.00000 -0.00039 -0.00023 -0.00062 0.03798 D87 0.04021 -0.00000 -0.00035 -0.00027 -0.00062 0.03958 D88 -3.10128 -0.00000 -0.00034 -0.00027 -0.00061 -3.10189 D89 -3.13978 -0.00000 -0.00001 -0.00000 -0.00002 -3.13980 D90 0.00440 -0.00000 -0.00004 -0.00002 -0.00006 0.00434 D91 0.00171 -0.00000 -0.00003 -0.00001 -0.00004 0.00168 D92 -3.13729 -0.00000 -0.00005 -0.00003 -0.00008 -3.13737 D93 3.14033 -0.00000 0.00001 0.00000 0.00001 3.14034 D94 -0.00082 0.00000 0.00001 0.00000 0.00002 -0.00080 D95 -0.00116 0.00000 0.00002 0.00001 0.00003 -0.00113 D96 3.14088 0.00000 0.00002 0.00001 0.00003 3.14091 D97 -0.00112 0.00000 0.00002 0.00000 0.00002 -0.00111 D98 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13792 0.00000 0.00004 0.00002 0.00006 3.13798 D100 -0.00232 0.00000 0.00002 0.00002 0.00004 -0.00228 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -3.14076 0.00000 -0.00001 0.00001 -0.00000 -3.14076 D103 3.14021 0.00000 0.00002 0.00001 0.00003 3.14023 D104 -0.00052 0.00000 0.00000 0.00001 0.00002 -0.00050 D105 0.00058 -0.00000 -0.00001 -0.00001 -0.00002 0.00057 D106 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D107 3.14131 -0.00000 0.00001 -0.00001 -0.00001 3.14130 D108 -0.00086 -0.00000 0.00001 -0.00000 0.00000 -0.00085 D109 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D110 3.14117 -0.00000 -0.00001 -0.00000 -0.00001 3.14116 D111 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D112 0.00015 -0.00000 -0.00001 -0.00001 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002603 0.000006 NO RMS Displacement 0.000468 0.000004 NO Predicted change in Energy=-5.537665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.682212 5.295569 7.291744 2 9 0 -1.136932 7.906832 3.758077 3 9 0 3.820226 9.713818 3.897218 4 8 0 3.132825 5.686494 4.876429 5 1 0 3.388624 5.429265 3.964609 6 7 0 5.358695 7.366974 0.980822 7 7 0 4.536814 5.974540 2.543170 8 7 0 5.010877 7.104412 3.121960 9 7 0 2.005239 7.549840 8.468314 10 7 0 -0.405315 9.354816 15.458621 11 6 0 4.765678 6.183528 1.260662 12 6 0 5.490544 7.919947 2.171627 13 6 0 4.924894 7.273633 4.562679 14 6 0 3.516183 7.000640 5.052351 15 6 0 2.373596 8.051632 4.906536 16 6 0 1.033392 7.533045 4.540001 17 6 0 0.077702 8.367508 4.097789 18 6 0 0.273797 9.799927 4.215635 19 6 0 1.550831 10.217342 4.190173 20 6 0 2.587429 9.405326 4.366725 21 6 0 3.014821 7.629566 6.283803 22 6 0 2.263642 6.939009 7.351805 23 6 0 1.048174 5.495715 8.873447 24 6 0 1.313774 6.747522 9.348650 25 6 0 0.937789 7.291095 10.666759 26 6 0 0.274667 6.509696 11.619041 27 6 0 -0.073025 7.035472 12.850450 28 6 0 0.240989 8.363801 13.153067 29 6 0 0.904279 9.153635 12.210660 30 6 0 1.247159 8.617954 10.981081 31 6 0 -0.116728 8.912653 14.428947 32 1 0 4.494964 5.456775 0.508331 33 1 0 5.912367 8.889880 2.389271 34 1 0 0.829329 6.476295 4.644594 35 1 0 -0.575741 10.417707 4.499988 36 1 0 3.616319 8.435238 6.691180 37 1 0 0.524810 4.685868 9.358735 38 1 0 0.026273 5.476986 11.403001 39 1 0 -0.586445 6.422494 13.582083 40 1 0 1.147468 10.183403 12.445851 41 1 0 1.760883 9.223001 10.244841 42 1 0 5.256061 8.278541 4.805501 43 1 0 5.585858 6.548602 5.044773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220448 0.000000 3 F 5.967816 5.278066 0.000000 4 O 2.844441 4.940793 4.201274 0.000000 5 H 3.741597 5.163492 4.306763 0.981334 0.000000 6 N 7.591771 7.085038 4.047213 4.791061 4.066803 7 N 5.581999 6.115647 4.040933 2.738294 1.906870 8 N 5.633740 6.232502 2.971140 2.935257 2.479492 9 N 2.563279 5.673360 5.373257 4.200612 5.166618 10 N 9.355914 11.812479 12.314630 11.745543 12.724631 11 C 6.831559 6.636842 4.506468 3.998378 3.126743 12 C 6.899736 6.814722 2.997599 4.226477 3.719725 13 C 4.677127 6.147688 2.760006 2.414324 2.473763 14 C 3.359405 4.914043 2.964474 1.380178 1.915378 15 C 3.709867 3.696449 2.423700 2.484192 2.965521 16 C 3.605462 2.336970 3.596579 2.816123 3.209997 17 C 4.713026 1.342745 3.982369 4.138586 4.428681 18 C 5.633411 2.404854 3.561736 5.052823 5.372880 19 C 5.819008 3.570608 2.342971 4.847910 5.133619 20 C 5.124964 4.060395 1.354767 3.793015 4.075864 21 C 2.870424 4.867569 3.269338 2.402114 3.218651 22 C 1.744294 5.041376 4.696454 2.907190 3.875307 23 C 1.715764 6.062606 7.087984 4.512019 5.438641 24 C 2.544558 6.213250 6.693230 4.943226 5.918674 25 C 3.990866 7.239716 7.746271 6.396940 7.375080 26 C 4.709648 8.107981 9.080965 7.369500 8.333929 27 C 6.083364 9.195783 10.123799 8.699552 9.670629 28 C 6.770987 9.506489 10.015199 9.166974 10.146273 29 C 6.299650 8.784488 8.827790 8.412991 9.382977 30 C 4.983846 7.639462 7.615951 7.029649 7.999030 31 C 8.201167 10.766614 11.272036 10.593313 11.572547 32 H 7.345220 6.948517 5.482904 4.581318 3.629133 33 H 7.405912 7.247940 2.707366 4.916655 4.563642 34 H 3.021411 2.588153 4.470525 2.446144 2.847567 35 H 6.255282 2.677660 4.492585 6.023250 6.394323 36 H 3.736170 5.610322 3.079378 3.329066 4.064715 37 H 2.446173 6.671084 8.122082 5.281482 6.152289 38 H 4.435930 8.105681 9.417091 7.231230 8.163170 39 H 6.781234 9.950749 11.137692 9.495424 10.453874 40 H 7.123320 9.267075 8.969017 9.025518 9.977778 41 H 4.914437 7.225493 6.691346 6.573351 7.515536 42 H 5.277493 6.488885 2.224100 3.351398 3.508959 43 H 4.675193 6.978273 3.801701 2.605560 2.692120 6 7 8 9 10 6 N 0.000000 7 N 2.248398 0.000000 8 N 2.185038 1.355119 0.000000 9 N 8.206196 6.633081 6.149452 0.000000 10 N 15.709297 14.235862 13.659892 7.611380 0.000000 11 C 1.352968 1.319425 2.091072 7.838181 15.439504 12 C 1.319538 2.198240 1.341012 7.206427 14.606992 13 C 3.609238 2.432419 1.453169 4.884123 12.307071 14 C 4.484016 2.896646 2.443622 3.775364 11.367090 15 C 4.979036 3.818288 3.322226 3.615763 10.989410 16 C 5.603889 4.323220 4.244402 4.046778 11.162661 17 C 6.213327 5.294036 5.184966 4.846181 11.413877 18 C 6.499189 5.966912 5.558944 5.113322 11.272269 19 C 5.737976 5.443352 4.775284 5.062068 11.469454 20 C 4.826918 4.346924 3.566054 4.539251 11.488656 21 C 5.803819 4.364391 3.775881 2.407841 9.942389 22 C 7.095909 5.405597 5.046409 1.298645 8.870171 23 C 9.185627 7.243776 7.167323 2.302072 7.769800 24 C 9.314809 7.569679 7.250352 1.377255 6.861850 25 C 10.647420 8.982148 8.576064 2.457552 5.387468 26 C 11.821758 10.041101 9.746063 3.742173 4.826951 27 C 13.057624 11.340908 10.976990 4.877179 3.506042 28 C 13.241908 11.693271 11.178595 5.071688 2.591409 29 C 12.212422 10.805662 10.181745 4.217752 3.507814 30 C 10.884616 9.434395 8.844329 2.833647 4.829285 31 C 14.602105 13.098078 12.546315 6.472183 1.157160 32 H 2.148986 2.100096 3.132401 8.598894 16.208597 33 H 2.146981 3.227235 2.130121 7.349566 14.523677 34 H 5.893360 4.291058 4.494250 4.141992 11.258482 35 H 7.543807 7.050467 6.639818 5.534774 11.011377 36 H 6.065085 4.910024 4.056503 2.556895 9.689540 37 H 10.037141 8.013037 8.054285 3.344676 7.737753 38 H 11.858693 9.954353 9.801552 4.101880 5.627778 39 H 13.965262 12.178097 11.883148 5.842806 3.486074 40 H 12.534496 11.281191 10.551827 4.846878 3.489194 41 H 10.109953 8.807612 8.110876 2.452596 5.647414 42 H 3.933149 3.308154 2.067124 4.951267 12.111916 43 H 4.151751 2.772735 2.082483 5.054102 12.337635 11 12 13 14 15 11 C 0.000000 12 C 2.090560 0.000000 13 C 3.480947 2.540633 0.000000 14 C 4.075024 3.611343 1.516169 0.000000 15 C 4.743866 4.148787 2.689357 1.559279 0.000000 16 C 5.148322 5.062123 3.900204 2.590407 1.483046 17 C 5.898829 5.762748 4.990787 3.821344 2.454583 18 C 6.479753 5.909885 5.304273 4.364536 2.818339 19 C 5.932026 4.987373 4.493160 3.866928 2.424957 20 C 4.977186 3.931015 3.169583 2.667430 1.472959 21 C 5.512574 4.808692 2.595638 1.470845 1.576761 22 C 6.628194 6.181373 3.869555 2.619188 2.688747 23 C 8.499849 8.397973 6.064047 4.791309 4.901616 24 C 8.811883 8.386278 6.018513 4.834549 4.749348 25 C 10.215386 9.658690 7.290892 6.184986 5.984992 26 C 11.294759 10.883373 8.485308 7.339609 7.200055 27 C 12.588171 12.073643 9.681067 8.584519 8.374026 28 C 12.909520 12.179772 9.844907 8.843455 8.523540 29 C 11.984757 11.105765 8.842589 7.918259 7.531503 30 C 10.620403 9.803061 7.518565 6.550879 6.204005 31 C 14.306983 13.515504 11.200339 10.235936 9.880252 32 H 1.080490 3.134478 4.463580 4.897923 5.529710 33 H 3.148491 1.079849 2.882891 4.050052 4.422916 34 H 5.199188 5.470523 4.173261 2.767741 2.221500 35 H 7.546672 6.961313 6.336096 5.359598 3.802917 36 H 5.990138 4.919817 2.755397 2.180334 2.208273 37 H 9.263193 9.315165 7.004243 5.731616 5.879494 38 H 11.217317 11.002026 8.603164 7.404846 7.371756 39 H 13.435764 13.014249 10.604195 9.482729 9.310266 40 H 12.417685 11.381793 9.213040 8.390746 7.930265 41 H 9.949003 8.988054 6.789549 5.914552 5.499548 42 H 4.146739 2.668495 1.085576 2.172819 2.893148 43 H 3.889148 3.185065 1.093141 2.118478 3.549202 16 17 18 19 20 16 C 0.000000 17 C 1.343587 0.000000 18 C 2.412665 1.450573 0.000000 19 C 2.756007 2.366544 1.343764 0.000000 20 C 2.439363 2.729125 2.351900 1.328562 0.000000 21 C 2.641254 3.734955 4.062143 3.636363 2.647863 22 C 3.126121 4.172237 4.688272 4.609933 3.885648 23 C 4.788495 5.656494 6.389140 6.669294 6.161567 24 C 4.880448 5.632387 6.061896 6.221393 5.788411 25 C 6.132279 6.711914 6.953569 7.133365 6.847022 26 C 7.192754 7.749806 8.101607 8.400197 8.144300 27 C 8.398530 8.854723 9.073177 9.368116 9.201511 28 C 8.689244 9.056751 9.052139 9.245797 9.153707 29 C 7.841046 8.192674 8.045846 8.116509 8.026435 30 C 6.535308 6.986421 6.936553 6.983315 6.794556 31 C 10.050739 10.347358 10.259216 10.455403 10.430892 32 H 5.705062 6.392870 7.101079 6.699768 5.840971 33 H 5.501912 6.102067 5.996438 4.901877 3.902720 34 H 1.081343 2.107280 3.396933 3.836991 3.427441 35 H 3.303360 2.189079 1.088220 2.158342 3.323901 36 H 3.480379 4.387719 4.377575 3.700969 2.720804 37 H 5.620077 6.436764 7.257278 7.639631 7.172715 38 H 7.234808 7.856456 8.390907 8.764710 8.455800 39 H 9.252916 9.704433 9.993870 10.352623 10.192821 40 H 8.339058 8.609995 8.285337 8.265595 8.243250 41 H 5.994198 6.430492 6.236634 6.139368 5.938743 42 H 4.296183 5.227254 5.242664 4.226856 2.929807 43 H 4.684962 5.877498 6.283039 5.520094 4.196570 21 22 23 24 25 21 C 0.000000 22 C 1.477080 0.000000 23 C 3.889380 2.424017 0.000000 24 C 3.614533 2.219529 1.365057 0.000000 25 C 4.861988 3.587586 2.539988 1.474533 0.000000 26 C 6.101419 4.727540 3.027334 2.508182 1.398984 27 C 7.280699 5.975317 4.409590 3.777397 2.419833 28 C 7.444463 6.306806 5.214653 4.270458 2.796061 29 C 6.473392 5.510074 4.953592 3.761405 2.419465 30 C 5.115267 4.125984 3.772280 2.483503 1.398236 31 C 8.820220 7.723171 6.625409 5.704695 4.230309 32 H 6.345701 7.349078 9.047488 9.483525 10.918419 33 H 5.015132 6.461102 8.787791 8.612184 9.788736 34 H 2.965369 3.098443 4.346565 4.736708 6.078004 35 H 4.883427 5.319426 6.781611 6.367893 7.077820 36 H 1.084834 2.122466 4.471963 3.900288 4.928368 37 H 4.931604 3.482521 1.079475 2.207484 2.944263 38 H 6.306441 4.853403 2.728237 2.737202 2.159607 39 H 8.227456 6.870674 5.069729 4.651713 3.402481 40 H 6.926754 6.141762 5.894603 4.628778 3.402144 41 H 4.449856 3.720087 4.035014 2.670405 2.141906 42 H 2.762192 4.151214 6.480634 6.206920 7.346895 43 H 3.051870 4.063488 6.029751 6.067424 7.332297 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406673 1.398085 0.000000 29 C 2.781517 2.418899 1.397112 0.000000 30 C 2.407797 2.782387 2.407175 1.384336 0.000000 31 C 3.717925 2.453034 1.434249 2.453839 3.719518 32 H 11.931782 13.254686 13.654173 12.786880 11.411388 33 H 11.074186 12.194261 12.177873 11.027702 9.780456 34 H 6.996547 8.274237 8.735155 8.026153 6.701668 35 H 8.165578 9.023439 8.930921 7.952534 6.968977 36 H 6.257648 7.314862 7.290675 6.191601 4.904035 37 H 2.915117 4.250896 5.291947 5.313984 4.314522 38 H 1.083911 2.129283 3.382682 3.865353 3.396213 39 H 2.145380 1.083803 2.153457 3.400322 3.866182 40 H 3.865426 3.400408 2.152396 1.083918 2.146187 41 H 3.385157 3.864932 3.392061 2.145467 1.082609 42 H 8.623655 9.729624 9.738587 8.633666 7.370501 43 H 8.451702 9.653424 9.879626 8.947253 7.638474 31 32 33 34 35 31 C 0.000000 32 H 15.066331 0.000000 33 H 13.464929 4.163314 0.000000 34 H 10.127410 5.620051 6.062108 0.000000 35 H 10.052866 8.139793 6.991776 4.186868 0.000000 36 H 8.604453 6.918879 4.897444 3.974077 5.128828 37 H 6.632069 9.730676 9.760785 5.051879 7.594249 38 H 4.580459 11.775544 11.293418 6.878923 8.510273 39 H 2.671836 14.059741 13.175796 9.049090 9.922011 40 H 2.673138 13.268426 11.203225 8.643117 8.133946 41 H 4.596573 10.791630 8.891331 6.306739 6.315890 42 H 11.039913 5.196855 2.577332 4.782253 6.219267 43 H 11.232585 4.791809 3.555261 4.773881 7.296031 36 37 38 39 40 36 H 0.000000 37 H 5.543560 0.000000 38 H 6.621249 2.247984 0.000000 39 H 8.318589 4.699727 2.453122 0.000000 40 H 6.501349 6.335683 4.949240 4.294406 0.000000 41 H 4.085550 4.785253 4.287521 4.948735 2.478526 42 H 2.503816 7.484917 8.872790 10.705522 8.881665 43 H 3.185771 6.906103 8.513778 10.535602 9.364136 41 42 43 41 H 0.000000 42 H 6.534118 0.000000 43 H 6.987386 1.777275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186821 0.0636900 0.0615272 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4186684628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000655 -0.000299 0.000184 Rot= 1.000000 0.000006 0.000001 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062376 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004486 0.000005251 -0.000001157 2 9 -0.000033599 -0.000016248 -0.000007154 3 9 -0.000026519 -0.000006074 0.000010659 4 8 -0.000011286 0.000018108 -0.000010956 5 1 0.000002011 -0.000004791 0.000010323 6 7 0.000003264 -0.000011405 -0.000035530 7 7 0.000027414 0.000001704 0.000017410 8 7 0.000005410 -0.000018787 -0.000034332 9 7 -0.000008373 0.000002291 0.000009261 10 7 0.000010285 -0.000017092 -0.000029881 11 6 -0.000016419 0.000017669 -0.000000216 12 6 -0.000009907 -0.000000811 0.000049548 13 6 -0.000025836 0.000011303 0.000010025 14 6 0.000034215 -0.000026213 -0.000006238 15 6 -0.000024402 0.000013314 0.000020496 16 6 -0.000008539 -0.000004449 -0.000004727 17 6 0.000053395 0.000033155 0.000012291 18 6 -0.000018858 -0.000018845 -0.000005240 19 6 -0.000005305 0.000016335 0.000002350 20 6 0.000047587 -0.000007447 -0.000012611 21 6 -0.000003640 0.000000133 -0.000000942 22 6 0.000002248 -0.000015006 -0.000005714 23 6 0.000003924 0.000005629 0.000008618 24 6 0.000001900 0.000004774 -0.000009050 25 6 0.000001464 0.000011110 0.000004077 26 6 -0.000002005 -0.000000114 -0.000004121 27 6 0.000000237 0.000002415 0.000001706 28 6 0.000000822 -0.000007809 -0.000002392 29 6 -0.000001255 0.000006965 0.000009361 30 6 0.000000689 -0.000016465 -0.000005935 31 6 -0.000011865 0.000022685 0.000029170 32 1 0.000001880 0.000001165 -0.000001703 33 1 0.000005760 -0.000003257 -0.000004235 34 1 0.000000528 0.000000049 -0.000001383 35 1 0.000005742 0.000005682 -0.000000871 36 1 0.000002086 0.000002185 -0.000002873 37 1 0.000001387 -0.000005781 -0.000005609 38 1 -0.000003226 -0.000000097 -0.000000597 39 1 -0.000000926 0.000000007 -0.000000611 40 1 0.000000623 -0.000001243 -0.000000512 41 1 0.000000342 0.000002473 0.000000201 42 1 0.000000588 -0.000001534 -0.000001299 43 1 0.000002644 -0.000000933 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053395 RMS 0.000014288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038577 RMS 0.000006353 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -6.63D-08 DEPred=-5.54D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.03D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00542 0.01064 0.01095 0.01167 Eigenvalues --- 0.01450 0.01526 0.01672 0.01754 0.01803 Eigenvalues --- 0.01842 0.01874 0.02008 0.02095 0.02117 Eigenvalues --- 0.02119 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02294 0.02345 Eigenvalues --- 0.02398 0.02479 0.02510 0.02549 0.02566 Eigenvalues --- 0.02588 0.02690 0.02928 0.03383 0.04267 Eigenvalues --- 0.04654 0.04811 0.05682 0.05863 0.06597 Eigenvalues --- 0.08233 0.09095 0.09231 0.11152 0.12928 Eigenvalues --- 0.13477 0.15659 0.15908 0.15986 0.15989 Eigenvalues --- 0.16000 0.16000 0.16007 0.16029 0.16076 Eigenvalues --- 0.16514 0.17717 0.17823 0.20203 0.20989 Eigenvalues --- 0.22028 0.22814 0.22935 0.23192 0.23361 Eigenvalues --- 0.23918 0.24153 0.24199 0.24594 0.24839 Eigenvalues --- 0.24996 0.25030 0.25616 0.25872 0.26702 Eigenvalues --- 0.28276 0.30246 0.30655 0.30738 0.32484 Eigenvalues --- 0.33175 0.33397 0.34356 0.34599 0.34985 Eigenvalues --- 0.35057 0.35290 0.35354 0.35395 0.35447 Eigenvalues --- 0.35463 0.35475 0.35642 0.35796 0.35914 Eigenvalues --- 0.35961 0.36027 0.36589 0.37049 0.40449 Eigenvalues --- 0.42146 0.42736 0.45279 0.46011 0.46108 Eigenvalues --- 0.47011 0.47707 0.48103 0.49022 0.49499 Eigenvalues --- 0.50198 0.51071 0.51878 0.52620 0.53519 Eigenvalues --- 0.54752 0.56247 0.57389 0.58836 0.62258 Eigenvalues --- 0.64674 0.66152 1.34186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.92256256D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.06543 -0.41683 -0.02784 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052242 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29624 -0.00001 0.00003 -0.00003 -0.00000 3.29624 R2 3.24232 -0.00000 -0.00001 -0.00000 -0.00001 3.24232 R3 2.53742 0.00004 -0.00001 0.00007 0.00006 2.53748 R4 2.56014 -0.00003 0.00003 -0.00006 -0.00003 2.56010 R5 1.85445 -0.00001 -0.00006 -0.00001 -0.00007 1.85439 R6 2.60816 -0.00001 0.00003 -0.00003 0.00000 2.60816 R7 2.55674 -0.00001 0.00003 -0.00001 0.00003 2.55677 R8 2.49357 0.00003 0.00002 0.00004 0.00006 2.49362 R9 2.56080 -0.00002 0.00003 -0.00004 -0.00002 2.56078 R10 2.49335 0.00001 -0.00002 0.00002 -0.00000 2.49335 R11 2.53414 -0.00002 -0.00002 -0.00003 -0.00004 2.53410 R12 2.74609 0.00001 -0.00003 0.00003 0.00000 2.74609 R13 2.45408 0.00001 -0.00001 0.00002 0.00000 2.45409 R14 2.60263 -0.00001 0.00002 -0.00001 0.00000 2.60264 R15 2.18671 -0.00004 -0.00001 -0.00001 -0.00002 2.18670 R16 2.04183 -0.00000 0.00001 -0.00000 0.00000 2.04183 R17 2.04062 -0.00000 0.00001 -0.00001 0.00000 2.04062 R18 2.86514 -0.00001 -0.00002 -0.00002 -0.00004 2.86510 R19 2.05144 -0.00000 -0.00001 -0.00000 -0.00001 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94661 0.00001 0.00007 0.00006 0.00013 2.94674 R22 2.77949 0.00000 -0.00002 0.00002 -0.00001 2.77949 R23 2.80255 -0.00000 -0.00003 -0.00001 -0.00004 2.80251 R24 2.78349 0.00000 0.00006 -0.00002 0.00004 2.78353 R25 2.97965 -0.00000 -0.00012 -0.00000 -0.00012 2.97952 R26 2.53901 -0.00001 0.00000 -0.00001 -0.00001 2.53900 R27 2.04344 0.00000 0.00001 -0.00000 0.00001 2.04345 R28 2.74119 -0.00001 0.00000 -0.00004 -0.00003 2.74115 R29 2.53935 0.00001 -0.00001 0.00003 0.00001 2.53936 R30 2.05644 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51062 0.00002 -0.00005 0.00005 -0.00000 2.51062 R32 2.79128 0.00000 0.00002 -0.00000 0.00001 2.79129 R33 2.05004 0.00000 0.00001 0.00000 0.00001 2.05005 R34 2.57958 0.00000 -0.00001 0.00000 -0.00001 2.57958 R35 2.03991 0.00000 0.00001 0.00000 0.00001 2.03992 R36 2.78646 0.00000 -0.00001 0.00001 0.00000 2.78646 R37 2.64370 0.00000 -0.00001 0.00000 -0.00001 2.64369 R38 2.64228 -0.00001 -0.00001 -0.00001 -0.00003 2.64226 R39 2.61418 0.00000 0.00002 -0.00000 0.00002 2.61420 R40 2.04829 0.00000 0.00000 -0.00000 0.00000 2.04830 R41 2.64200 -0.00000 -0.00001 0.00000 -0.00001 2.64199 R42 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R43 2.64016 -0.00000 0.00001 -0.00000 0.00000 2.64016 R44 2.71034 0.00000 -0.00001 0.00001 -0.00001 2.71033 R45 2.61602 0.00001 0.00001 0.00001 0.00002 2.61604 R46 2.04831 -0.00000 -0.00001 -0.00000 -0.00001 2.04830 R47 2.04584 0.00000 0.00001 0.00000 0.00001 2.04584 A1 1.55233 -0.00000 -0.00000 0.00001 0.00000 1.55233 A2 1.87089 0.00001 0.00002 0.00005 0.00007 1.87096 A3 1.79640 -0.00001 0.00004 -0.00005 -0.00002 1.79639 A4 1.79509 -0.00000 0.00004 -0.00004 0.00000 1.79509 A5 1.90658 0.00001 -0.00000 0.00003 0.00003 1.90661 A6 2.09422 0.00001 -0.00005 0.00003 -0.00002 2.09420 A7 2.28226 -0.00002 0.00005 -0.00006 -0.00001 2.28225 A8 1.95567 -0.00000 0.00001 -0.00000 0.00001 1.95568 A9 1.99942 0.00000 -0.00005 0.00005 -0.00001 1.99942 A10 2.15813 -0.00001 0.00001 -0.00003 -0.00002 2.15810 A11 2.12564 0.00000 0.00004 -0.00001 0.00003 2.12567 A12 1.92723 0.00000 -0.00002 0.00001 -0.00001 1.92722 A13 2.21096 -0.00001 0.00004 -0.00004 -0.00000 2.21096 A14 2.14497 0.00000 -0.00002 0.00003 0.00001 2.14498 A15 1.93286 0.00002 -0.00004 0.00005 0.00001 1.93288 A16 1.88758 -0.00001 0.00007 -0.00004 0.00003 1.88760 A17 1.90099 -0.00001 -0.00006 0.00001 -0.00005 1.90094 A18 1.95829 -0.00001 0.00004 -0.00003 0.00001 1.95830 A19 1.87542 -0.00000 -0.00002 0.00003 0.00001 1.87543 A20 1.90802 0.00000 0.00001 -0.00001 -0.00000 1.90801 A21 1.96963 0.00001 -0.00008 0.00008 -0.00000 1.96963 A22 2.01122 -0.00001 -0.00003 -0.00005 -0.00008 2.01114 A23 2.00333 -0.00000 -0.00003 0.00002 -0.00000 2.00333 A24 2.12853 0.00000 0.00011 -0.00004 0.00007 2.12860 A25 2.10612 -0.00000 0.00010 -0.00004 0.00006 2.10618 A26 2.03712 0.00000 -0.00008 -0.00001 -0.00009 2.03703 A27 2.14998 -0.00000 -0.00012 -0.00002 -0.00014 2.14985 A28 1.94119 0.00000 0.00002 0.00000 0.00003 1.94121 A29 2.08264 0.00000 0.00010 0.00001 0.00012 2.08275 A30 2.10259 -0.00000 0.00006 0.00001 0.00007 2.10266 A31 2.10245 -0.00000 0.00006 -0.00003 0.00003 2.10248 A32 2.08100 0.00000 -0.00002 0.00001 -0.00001 2.08099 A33 2.09966 0.00000 -0.00004 0.00002 -0.00002 2.09964 A34 2.11020 -0.00001 -0.00001 -0.00004 -0.00005 2.11014 A35 2.07331 0.00000 0.00007 -0.00001 0.00006 2.07337 A36 2.08335 0.00001 -0.00007 0.00005 -0.00001 2.08334 A37 2.01936 -0.00000 -0.00003 0.00001 -0.00002 2.01935 A38 2.06722 0.00001 0.00003 0.00003 0.00006 2.06729 A39 2.17792 -0.00000 -0.00002 -0.00004 -0.00005 2.17786 A40 2.15211 -0.00000 0.00006 -0.00004 0.00002 2.15213 A41 2.05825 0.00000 -0.00002 0.00001 -0.00002 2.05824 A42 2.12324 -0.00000 0.00003 -0.00002 0.00002 2.12325 A43 2.09110 -0.00000 -0.00000 0.00001 0.00001 2.09111 A44 2.18806 0.00000 0.00000 0.00002 0.00002 2.18808 A45 2.02970 -0.00000 -0.00004 -0.00002 -0.00006 2.02964 A46 2.15304 -0.00000 0.00001 -0.00001 -0.00000 2.15303 A47 1.93339 -0.00000 -0.00003 -0.00002 -0.00005 1.93334 A48 1.93656 0.00000 0.00001 0.00001 0.00002 1.93658 A49 1.98935 0.00000 -0.00001 0.00000 -0.00001 1.98934 A50 2.19581 0.00000 -0.00001 0.00002 0.00000 2.19581 A51 2.09778 -0.00000 0.00002 -0.00002 0.00001 2.09779 A52 1.93477 0.00000 0.00001 -0.00000 0.00000 1.93478 A53 2.10143 -0.00001 -0.00000 -0.00005 -0.00005 2.10138 A54 2.24697 0.00001 -0.00001 0.00005 0.00005 2.24702 A55 1.99258 -0.00000 -0.00001 0.00000 -0.00001 1.99257 A56 2.07677 -0.00000 -0.00000 0.00000 -0.00000 2.07676 A57 2.21384 0.00000 0.00001 -0.00000 0.00001 2.21385 A58 2.12169 -0.00000 0.00001 -0.00001 -0.00000 2.12168 A59 2.08789 0.00000 -0.00000 0.00001 0.00000 2.08789 A60 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A61 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10031 0.00000 0.00000 0.00001 0.00001 2.10032 A63 2.07366 -0.00000 -0.00001 -0.00000 -0.00001 2.07365 A64 2.09132 0.00000 -0.00000 -0.00000 -0.00000 2.09131 A65 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A66 2.09168 0.00000 0.00000 0.00001 0.00001 2.09168 A67 2.09180 0.00000 0.00000 0.00001 0.00001 2.09181 A68 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A69 2.09685 -0.00000 -0.00000 -0.00001 -0.00001 2.09684 A70 2.09204 -0.00000 -0.00001 -0.00001 -0.00002 2.09202 A71 2.09122 0.00000 0.00000 0.00001 0.00001 2.09123 A72 2.09992 0.00000 0.00001 -0.00000 0.00000 2.09993 A73 2.10839 0.00000 0.00001 0.00000 0.00001 2.10841 A74 2.07426 0.00000 -0.00001 0.00002 0.00001 2.07427 A75 2.10053 -0.00000 -0.00000 -0.00002 -0.00002 2.10051 A76 3.14104 -0.00001 -0.00003 -0.00005 -0.00007 3.14096 A77 3.14193 0.00001 0.00021 -0.00004 0.00017 3.14210 D1 0.01119 -0.00000 0.00006 -0.00004 0.00003 0.01122 D2 3.12901 -0.00000 0.00005 -0.00001 0.00004 3.12905 D3 -0.01016 0.00000 -0.00006 0.00004 -0.00002 -0.01018 D4 3.13571 0.00000 0.00003 0.00005 0.00007 3.13578 D5 -0.80544 0.00000 0.00019 0.00018 0.00037 -0.80508 D6 1.75087 0.00001 0.00024 0.00014 0.00038 1.75125 D7 2.97247 0.00000 0.00015 0.00011 0.00027 2.97273 D8 -0.00852 -0.00001 0.00009 -0.00022 -0.00014 -0.00866 D9 3.13349 0.00000 -0.00003 0.00011 0.00008 3.13357 D10 0.00876 0.00000 0.00001 -0.00004 -0.00002 0.00873 D11 -3.12594 0.00000 0.00000 0.00005 0.00006 -3.12589 D12 0.00107 -0.00001 0.00015 -0.00037 -0.00023 0.00085 D13 3.12770 -0.00001 0.00006 -0.00043 -0.00036 3.12733 D14 0.00472 0.00001 -0.00015 0.00037 0.00023 0.00495 D15 -3.13728 0.00000 -0.00003 0.00005 0.00002 -3.13726 D16 -0.00653 0.00001 -0.00011 0.00027 0.00016 -0.00637 D17 3.12848 0.00000 -0.00009 0.00018 0.00009 3.12857 D18 -3.13100 0.00001 -0.00001 0.00032 0.00032 -3.13069 D19 0.00400 0.00001 0.00001 0.00024 0.00025 0.00425 D20 -0.88287 -0.00000 -0.00056 0.00001 -0.00055 -0.88342 D21 -3.03531 -0.00000 -0.00063 0.00005 -0.00058 -3.03589 D22 1.17593 0.00000 -0.00064 0.00008 -0.00056 1.17537 D23 2.24006 -0.00000 -0.00067 -0.00005 -0.00072 2.23934 D24 0.08762 -0.00000 -0.00073 -0.00002 -0.00075 0.08687 D25 -1.98432 0.00000 -0.00075 0.00002 -0.00073 -1.98505 D26 -0.00894 0.00000 -0.00005 0.00002 -0.00003 -0.00896 D27 -3.12822 0.00000 -0.00004 -0.00000 -0.00004 -3.12826 D28 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D29 -3.13926 -0.00000 0.00000 -0.00001 -0.00001 -3.13927 D30 1.14191 0.00000 0.00004 -0.00014 -0.00010 1.14181 D31 -1.36989 -0.00000 0.00004 -0.00010 -0.00006 -1.36995 D32 -2.67772 0.00000 0.00002 -0.00004 -0.00002 -2.67773 D33 -3.03020 -0.00000 0.00012 -0.00018 -0.00006 -3.03026 D34 0.74118 -0.00000 0.00013 -0.00014 -0.00001 0.74117 D35 -0.56665 0.00000 0.00010 -0.00008 0.00003 -0.56662 D36 -0.93242 -0.00000 0.00014 -0.00019 -0.00005 -0.93247 D37 2.83896 -0.00000 0.00015 -0.00015 -0.00001 2.83896 D38 1.53114 0.00000 0.00012 -0.00009 0.00003 1.53117 D39 -0.04585 -0.00000 -0.00021 0.00002 -0.00019 -0.04603 D40 -2.56665 -0.00000 0.00010 0.00006 0.00016 -2.56648 D41 2.45224 0.00000 -0.00023 0.00002 -0.00021 2.45203 D42 -0.06856 0.00001 0.00008 0.00006 0.00015 -0.06841 D43 0.09725 0.00001 0.00008 0.00007 0.00015 0.09740 D44 2.66517 0.00001 0.00003 0.00008 0.00011 2.66528 D45 -2.35417 -0.00000 0.00012 -0.00005 0.00006 -2.35411 D46 0.21375 -0.00000 0.00006 -0.00004 0.00002 0.21377 D47 -2.87471 0.00000 0.00053 0.00001 0.00054 -2.87418 D48 0.28040 0.00000 0.00044 -0.00001 0.00043 0.28083 D49 -0.28258 -0.00000 0.00021 -0.00003 0.00018 -0.28241 D50 2.87253 -0.00000 0.00012 -0.00005 0.00007 2.87259 D51 2.28933 0.00000 0.00053 0.00001 0.00054 2.28987 D52 -0.83875 -0.00000 0.00044 -0.00000 0.00044 -0.83831 D53 0.07646 -0.00000 -0.00074 0.00003 -0.00071 0.07575 D54 3.06476 -0.00000 -0.00068 0.00003 -0.00064 3.06412 D55 -2.47392 0.00000 -0.00041 0.00008 -0.00034 -2.47426 D56 0.51438 0.00000 -0.00035 0.00007 -0.00027 0.51410 D57 1.24476 -0.00000 -0.00075 0.00003 -0.00073 1.24404 D58 -2.05012 -0.00000 -0.00069 0.00003 -0.00066 -2.05079 D59 -0.19998 -0.00000 -0.00019 -0.00006 -0.00025 -0.20023 D60 -2.55710 -0.00000 -0.00018 -0.00003 -0.00022 -2.55732 D61 2.31876 0.00000 0.00016 -0.00001 0.00014 2.31891 D62 -0.03836 0.00000 0.00016 0.00001 0.00017 -0.03819 D63 3.13660 0.00000 -0.00012 0.00005 -0.00007 3.13653 D64 -0.20049 -0.00000 -0.00015 0.00004 -0.00011 -0.20060 D65 -0.01865 0.00000 -0.00002 0.00006 0.00004 -0.01861 D66 2.92744 0.00000 -0.00005 0.00005 0.00000 2.92744 D67 -2.83386 -0.00000 0.00015 -0.00010 0.00005 -2.83382 D68 0.50418 -0.00000 0.00020 -0.00010 0.00010 0.50429 D69 0.49908 -0.00000 0.00019 -0.00009 0.00010 0.49918 D70 -2.44605 0.00000 0.00024 -0.00009 0.00015 -2.44590 D71 -0.27180 0.00000 -0.00035 0.00015 -0.00020 -0.27200 D72 2.65926 0.00000 -0.00040 0.00016 -0.00024 2.65902 D73 2.73678 -0.00000 0.00050 -0.00013 0.00036 2.73714 D74 -0.24566 -0.00000 0.00043 -0.00013 0.00030 -0.24536 D75 -0.11754 -0.00000 0.00030 -0.00007 0.00022 -0.11732 D76 2.99892 -0.00000 0.00028 -0.00004 0.00024 2.99916 D77 1.21620 0.00000 0.00038 -0.00004 0.00034 1.21654 D78 -1.95052 0.00000 0.00037 -0.00001 0.00036 -1.95016 D79 -2.71107 -0.00000 0.00036 -0.00008 0.00029 -2.71078 D80 0.40539 0.00000 0.00035 -0.00005 0.00030 0.40569 D81 0.00763 -0.00000 0.00005 -0.00004 0.00001 0.00764 D82 -3.13562 -0.00000 0.00005 -0.00001 0.00003 -3.13559 D83 -3.13869 -0.00000 -0.00005 -0.00004 -0.00009 -3.13878 D84 0.00124 -0.00000 -0.00005 -0.00002 -0.00007 0.00117 D85 -3.10374 -0.00000 -0.00056 -0.00022 -0.00078 -3.10452 D86 0.03798 -0.00000 -0.00055 -0.00023 -0.00078 0.03720 D87 0.03958 -0.00000 -0.00056 -0.00025 -0.00081 0.03878 D88 -3.10189 -0.00000 -0.00055 -0.00025 -0.00080 -3.10269 D89 -3.13980 -0.00000 -0.00002 -0.00002 -0.00004 -3.13983 D90 0.00434 -0.00000 -0.00006 -0.00003 -0.00009 0.00425 D91 0.00168 -0.00000 -0.00003 -0.00001 -0.00004 0.00163 D92 -3.13737 -0.00000 -0.00007 -0.00003 -0.00010 -3.13747 D93 3.14034 0.00000 0.00001 0.00001 0.00003 3.14037 D94 -0.00080 0.00000 0.00002 0.00001 0.00003 -0.00077 D95 -0.00113 0.00000 0.00003 0.00001 0.00003 -0.00110 D96 3.14091 0.00000 0.00003 0.00001 0.00004 3.14095 D97 -0.00111 0.00000 0.00002 0.00000 0.00002 -0.00108 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D99 3.13798 0.00000 0.00006 0.00002 0.00008 3.13805 D100 -0.00228 0.00000 0.00003 0.00001 0.00005 -0.00223 D101 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D102 -3.14076 -0.00000 -0.00002 0.00000 -0.00002 -3.14078 D103 3.14023 0.00000 0.00002 0.00001 0.00003 3.14026 D104 -0.00050 -0.00000 0.00001 0.00001 0.00001 -0.00049 D105 0.00057 0.00000 -0.00001 -0.00000 -0.00001 0.00056 D106 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D107 3.14130 0.00000 0.00001 -0.00000 0.00001 3.14131 D108 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D109 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D110 3.14116 -0.00000 -0.00001 -0.00000 -0.00001 3.14115 D111 -3.14101 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D112 0.00013 -0.00000 -0.00001 -0.00000 -0.00002 0.00012 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002493 0.000006 NO RMS Displacement 0.000522 0.000004 NO Predicted change in Energy=-4.004056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.682843 5.295353 7.292071 2 9 0 -1.136666 7.906442 3.757625 3 9 0 3.820461 9.713934 3.897931 4 8 0 3.132836 5.686569 4.876382 5 1 0 3.388792 5.429269 3.964664 6 7 0 5.357708 7.367357 0.980640 7 7 0 4.537232 5.974323 2.543202 8 7 0 5.010794 7.104450 3.121882 9 7 0 2.005348 7.549807 8.468413 10 7 0 -0.405569 9.354854 15.458574 11 6 0 4.765364 6.183590 1.260610 12 6 0 5.489731 7.920293 2.171477 13 6 0 4.924934 7.273644 4.562612 14 6 0 3.516285 7.000677 5.052406 15 6 0 2.373604 8.051701 4.906823 16 6 0 1.033492 7.533025 4.540157 17 6 0 0.077871 8.367336 4.097519 18 6 0 0.273857 9.799770 4.215131 19 6 0 1.550884 10.217240 4.189808 20 6 0 2.587499 9.405363 4.366900 21 6 0 3.014983 7.629533 6.283913 22 6 0 2.263924 6.938921 7.351973 23 6 0 1.048667 5.495543 8.873708 24 6 0 1.313992 6.747446 9.348799 25 6 0 0.937851 7.291079 10.666839 26 6 0 0.274011 6.509924 11.618816 27 6 0 -0.073782 7.035741 12.850188 28 6 0 0.240833 8.363869 13.153048 29 6 0 0.904815 9.153475 12.210937 30 6 0 1.247793 8.617734 10.981398 31 6 0 -0.116997 8.912774 14.428871 32 1 0 4.494792 5.456749 0.508309 33 1 0 5.911120 8.890430 2.389051 34 1 0 0.829445 6.476283 4.644903 35 1 0 -0.575714 10.417599 4.499269 36 1 0 3.616535 8.435199 6.691239 37 1 0 0.525509 4.685584 9.359039 38 1 0 0.025077 5.477386 11.402563 39 1 0 -0.587765 6.422951 13.581581 40 1 0 1.148466 10.183087 12.446308 41 1 0 1.762043 9.222612 10.245380 42 1 0 5.256167 8.278521 4.805455 43 1 0 5.585931 6.548561 5.044588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221085 0.000000 3 F 5.967702 5.278241 0.000000 4 O 2.844483 4.940455 4.201175 0.000000 5 H 3.741635 5.163237 4.306872 0.981298 0.000000 6 N 7.591574 7.083724 4.047238 4.790815 4.066598 7 N 5.582140 6.115637 4.041502 2.738405 1.906975 8 N 5.633699 6.232064 2.971288 2.935197 2.479396 9 N 2.563270 5.673708 5.372838 4.200663 5.166657 10 N 9.355896 11.812900 12.314087 11.745612 12.724675 11 C 6.831503 6.636058 4.506844 3.998248 3.126638 12 C 6.899507 6.813604 2.997375 4.226227 3.719498 13 C 4.677044 6.147474 2.759833 2.414306 2.473660 14 C 3.359425 4.913941 2.964305 1.380180 1.915400 15 C 3.709989 3.696451 2.423691 2.484192 2.965707 16 C 3.605809 2.336960 3.596667 2.815971 3.210049 17 C 4.713616 1.342778 3.982479 4.138351 4.428553 18 C 5.634055 2.404907 3.561795 5.052666 5.372786 19 C 5.819486 3.570644 2.342965 4.847776 5.133542 20 C 5.125155 4.060466 1.354749 3.792940 4.075928 21 C 2.870432 4.867751 3.269011 2.402112 3.218666 22 C 1.744294 5.041770 4.696159 2.907222 3.875337 23 C 1.715759 6.063202 7.087737 4.512080 5.438684 24 C 2.544554 6.213712 6.692862 4.943295 5.918724 25 C 3.990864 7.240133 7.745823 6.397015 7.375133 26 C 4.709640 8.107934 9.080477 7.369613 8.334009 27 C 6.083366 9.195790 10.123278 8.699669 9.670714 28 C 6.770985 9.506878 10.014670 9.167051 10.146326 29 C 6.299656 8.785284 8.827297 8.413037 9.383009 30 C 4.983836 7.640319 7.615496 7.029675 7.999046 31 C 8.201163 10.766983 11.271474 10.593387 11.572596 32 H 7.345239 6.947832 5.483420 4.581245 3.629103 33 H 7.405573 7.246552 2.706609 4.916341 4.563368 34 H 3.021652 2.588090 4.470630 2.445985 2.847669 35 H 6.256055 2.677801 4.492561 6.023139 6.394259 36 H 3.736148 5.610579 3.078851 3.329060 4.064689 37 H 2.446139 6.671776 8.121867 5.281509 6.152296 38 H 4.435930 8.105248 9.416623 7.231387 8.163286 39 H 6.781229 9.950485 11.137149 9.495557 10.453970 40 H 7.123319 9.268126 8.968523 9.025529 9.977782 41 H 4.914435 7.226741 6.690934 6.573341 7.515528 42 H 5.277423 6.488814 2.223795 3.351385 3.508882 43 H 4.675020 6.978067 3.801485 2.605570 2.691926 6 7 8 9 10 6 N 0.000000 7 N 2.248405 0.000000 8 N 2.185037 1.355108 0.000000 9 N 8.205994 6.633303 6.149507 0.000000 10 N 15.709108 14.236084 13.659988 7.611377 0.000000 11 C 1.352982 1.319424 2.091066 7.838154 15.439484 12 C 1.319568 2.198234 1.340989 7.206219 14.606830 13 C 3.609238 2.432398 1.453169 4.884212 12.307221 14 C 4.483812 2.896867 2.443614 3.775391 11.367120 15 C 4.978766 3.818833 3.322358 3.615582 10.989152 16 C 5.603254 4.323606 4.244303 4.046724 11.162517 17 C 6.212211 5.294176 5.184638 4.846466 11.414135 18 C 6.498008 5.967055 5.558643 5.113785 11.272736 19 C 5.736941 5.443521 4.775028 5.062430 11.469809 20 C 4.826415 4.347340 3.566038 4.539207 11.488527 21 C 5.803602 4.364616 3.775898 2.407854 9.942400 22 C 7.095699 5.405798 5.046420 1.298646 8.870169 23 C 9.185425 7.243937 7.167324 2.302065 7.769784 24 C 9.314613 7.569883 7.250399 1.377257 6.861838 25 C 10.647225 8.982363 8.576133 2.457553 5.387455 26 C 11.821588 10.041349 9.746202 3.742182 4.826925 27 C 13.057458 11.341164 10.977138 4.877192 3.506001 28 C 13.241713 11.693494 11.178683 5.071688 2.591396 29 C 12.212208 10.805857 10.181771 4.217749 3.507821 30 C 10.884392 9.434573 8.844331 2.833629 4.829292 31 C 14.601905 13.098300 12.546404 6.472178 1.157150 32 H 2.148987 2.100113 3.132402 8.598923 16.208615 33 H 2.147006 3.227229 2.130106 7.349215 14.523383 34 H 5.892877 4.291479 4.494203 4.141791 11.258193 35 H 7.542561 7.050611 6.639519 5.535360 11.012027 36 H 6.064892 4.910173 4.056496 2.556988 9.689646 37 H 10.036914 8.013140 8.054243 3.344684 7.737784 38 H 11.858559 9.954635 9.801754 4.101907 5.627738 39 H 13.965108 12.178368 11.883332 5.842818 3.486023 40 H 12.534257 11.281353 10.551801 4.846861 3.489232 41 H 10.109707 8.807758 8.110808 2.452567 5.647426 42 H 3.933159 3.308169 2.067140 4.951374 12.112089 43 H 4.151889 2.772444 2.082449 5.054270 12.337928 11 12 13 14 15 11 C 0.000000 12 C 2.090580 0.000000 13 C 3.480934 2.540606 0.000000 14 C 4.074991 3.611085 1.516147 0.000000 15 C 4.743967 4.148450 2.689450 1.559348 0.000000 16 C 5.148133 5.061491 3.900141 2.590377 1.483026 17 C 5.898253 5.761746 4.990640 3.821290 2.454585 18 C 6.479166 5.908833 5.304204 4.364549 2.818354 19 C 5.931561 4.986395 4.493100 3.866931 2.424982 20 C 4.977143 3.930428 3.169563 2.667410 1.472980 21 C 5.512546 4.808435 2.595659 1.470841 1.576696 22 C 6.628155 6.181138 3.869567 2.619204 2.688693 23 C 8.499795 8.397760 6.064045 4.791337 4.901589 24 C 8.811850 8.386079 6.018585 4.834585 4.749211 25 C 10.215358 9.658504 7.291003 6.185023 5.984790 26 C 11.294741 10.883248 8.485539 7.339681 7.199737 27 C 12.588162 12.073524 9.681305 8.584592 8.373704 28 C 12.909496 12.179598 9.845049 8.843488 8.523285 29 C 11.984728 11.105537 8.842623 7.918262 7.531356 30 C 10.620362 9.802815 7.518561 6.550868 6.203894 31 C 14.306956 13.515330 11.200486 10.235964 9.879977 32 H 1.080492 3.134498 4.463575 4.897960 5.529931 33 H 3.148511 1.079849 2.882868 4.049674 4.422291 34 H 5.199093 5.470034 4.173199 2.767699 2.221479 35 H 7.546050 6.960229 6.336055 5.359643 3.802900 36 H 5.990100 4.919578 2.755390 2.180294 2.208188 37 H 9.263097 9.314929 7.004193 5.731622 5.879492 38 H 11.217320 11.001964 8.603492 7.404961 7.371385 39 H 13.435759 13.014164 10.604495 9.482817 9.309885 40 H 12.417640 11.381519 9.212993 8.390715 7.930171 41 H 9.948954 8.987748 6.789419 5.914503 5.499567 42 H 4.146752 2.668468 1.085572 2.172800 2.893249 43 H 3.889090 3.185227 1.093143 2.118467 3.549289 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412638 1.450555 0.000000 19 C 2.755984 2.366523 1.343771 0.000000 20 C 2.439386 2.729157 2.351921 1.328561 0.000000 21 C 2.641269 3.735144 4.062458 3.636631 2.647878 22 C 3.126216 4.172609 4.688774 4.610324 3.885704 23 C 4.788655 5.656997 6.389760 6.669749 6.161657 24 C 4.880455 5.632759 6.062434 6.221798 5.788407 25 C 6.132203 6.712217 6.954060 7.133734 6.846953 26 C 7.192423 7.749733 8.101706 8.400283 8.144083 27 C 8.398212 8.854680 9.073308 9.368226 9.201288 28 C 8.689102 9.056996 9.052584 9.246129 9.153576 29 C 7.841127 8.193253 8.046659 8.117112 8.026443 30 C 6.535449 6.987074 6.937444 6.983980 6.794612 31 C 10.050572 10.347575 10.259630 10.455710 10.430734 32 H 5.705026 6.392428 7.100610 6.699425 5.841065 33 H 5.501005 6.100760 5.995015 4.900490 3.901730 34 H 1.081347 2.107267 3.396903 3.836971 3.427470 35 H 3.303330 2.189100 1.088218 2.158317 3.323862 36 H 3.480400 4.387953 4.377975 3.701316 2.720788 37 H 5.620284 6.437334 7.257962 7.640128 7.172836 38 H 7.234305 7.856098 8.390714 8.764596 8.455505 39 H 9.252463 9.704181 9.993782 10.352577 10.192518 40 H 8.339261 8.610773 8.286383 8.266372 8.243331 41 H 5.994586 6.431495 6.237926 6.140344 5.938965 42 H 4.296176 5.227218 5.242718 4.226910 2.929828 43 H 4.684903 5.877380 6.283031 5.520095 4.196566 21 22 23 24 25 21 C 0.000000 22 C 1.477087 0.000000 23 C 3.889389 2.424019 0.000000 24 C 3.614550 2.219538 1.365052 0.000000 25 C 4.862002 3.587592 2.539989 1.474533 0.000000 26 C 6.101446 4.727551 3.027322 2.508178 1.398981 27 C 7.280730 5.975334 4.409591 3.777401 2.419837 28 C 7.444473 6.306810 5.214657 4.270458 2.796060 29 C 6.473393 5.510077 4.953610 3.761414 2.419473 30 C 5.115258 4.125974 3.772279 2.483494 1.398223 31 C 8.820224 7.723171 6.625411 5.704692 4.230306 32 H 6.345741 7.349105 9.047496 9.483546 10.918440 33 H 5.014720 6.460729 8.787461 8.611855 9.788416 34 H 2.965286 3.098386 4.346573 4.736555 6.077775 35 H 4.883787 5.320025 6.782401 6.368591 7.078483 36 H 1.084840 2.122492 4.471990 3.900364 4.928463 37 H 4.931604 3.482518 1.079479 2.207506 2.944311 38 H 6.306493 4.853432 2.728218 2.737207 2.159613 39 H 8.227490 6.870689 5.069720 4.651712 3.402480 40 H 6.926734 6.141751 5.894616 4.628779 3.402144 41 H 4.449830 3.720072 4.035025 2.670404 2.141901 42 H 2.762232 4.151241 6.480641 6.207005 7.347021 43 H 3.051917 4.063513 6.029740 6.067557 7.332509 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406675 1.398081 0.000000 29 C 2.781525 2.418903 1.397112 0.000000 30 C 2.407783 2.782380 2.407173 1.384347 0.000000 31 C 3.717928 2.453031 1.434246 2.453828 3.719512 32 H 11.931787 13.254700 13.654192 12.786916 11.411417 33 H 11.073950 12.194027 12.177563 11.027316 9.780051 34 H 6.996077 8.273785 8.734872 8.026076 6.701641 35 H 8.165776 9.023677 8.931542 7.953602 6.970128 36 H 6.257808 7.315024 7.290777 6.191640 4.904051 37 H 2.915142 4.250942 5.292006 5.314060 4.314574 38 H 1.083913 2.129286 3.382682 3.865363 3.396204 39 H 2.145383 1.083801 2.153457 3.400326 3.866174 40 H 3.865430 3.400411 2.152402 1.083913 2.146196 41 H 3.385150 3.864930 3.392057 2.145468 1.082613 42 H 8.623903 9.729881 9.738746 8.633711 7.370509 43 H 8.452128 9.653864 9.879906 8.947344 7.638497 31 32 33 34 35 31 C 0.000000 32 H 15.066345 0.000000 33 H 13.464618 4.163333 0.000000 34 H 10.127106 5.620110 6.061386 0.000000 35 H 10.053452 8.139277 6.990299 4.186843 0.000000 36 H 8.604550 6.918897 4.897058 3.974005 5.129288 37 H 6.632129 9.730639 9.760444 5.051936 7.595133 38 H 4.580460 11.775549 11.293262 6.878283 8.510119 39 H 2.671842 14.059743 13.175609 9.048510 9.921983 40 H 2.673134 13.268459 11.202779 8.643153 8.135306 41 H 4.596562 10.791673 8.890843 6.306933 6.317507 42 H 11.040077 5.196879 2.577286 4.782228 6.219344 43 H 11.232883 4.791708 3.555555 4.773796 7.296074 36 37 38 39 40 36 H 0.000000 37 H 5.543574 0.000000 38 H 6.621465 2.247971 0.000000 39 H 8.318779 4.699753 2.453117 0.000000 40 H 6.501330 6.335759 4.949245 4.294411 0.000000 41 H 4.085471 4.785315 4.287521 4.948730 2.478522 42 H 2.503822 7.484882 8.873134 10.705842 8.881622 43 H 3.185810 6.906015 8.514362 10.536154 9.364098 41 42 43 41 H 0.000000 42 H 6.533988 0.000000 43 H 6.987196 1.777270 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186893 0.0636899 0.0615273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4174840996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000750 -0.000406 0.000262 Rot= 1.000000 0.000008 0.000000 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 1248. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062379 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005994 0.000007313 -0.000009095 2 9 -0.000013736 -0.000002516 -0.000001183 3 9 -0.000012997 0.000000815 0.000000776 4 8 -0.000010582 0.000022995 0.000020489 5 1 0.000009368 -0.000011120 -0.000015334 6 7 -0.000002526 -0.000008780 -0.000010635 7 7 -0.000016166 0.000005802 0.000013870 8 7 0.000021837 -0.000026238 -0.000011151 9 7 -0.000006613 0.000002851 0.000007489 10 7 0.000000114 -0.000003602 -0.000012307 11 6 0.000020987 0.000021112 -0.000003761 12 6 -0.000019241 0.000005136 0.000006935 13 6 -0.000006757 0.000006157 0.000009212 14 6 0.000007911 -0.000035648 -0.000005798 15 6 -0.000006871 0.000023591 -0.000003250 16 6 -0.000003981 -0.000013494 -0.000001831 17 6 0.000025443 0.000023329 0.000008343 18 6 -0.000013005 -0.000018912 -0.000009364 19 6 -0.000003013 0.000021437 0.000010815 20 6 0.000021161 -0.000017974 -0.000001569 21 6 0.000001696 0.000002662 0.000006796 22 6 0.000001617 -0.000015164 0.000000146 23 6 0.000005068 -0.000004393 0.000008901 24 6 0.000001040 0.000008945 -0.000010390 25 6 -0.000000689 0.000002940 0.000000784 26 6 -0.000005077 -0.000000112 0.000005996 27 6 0.000002062 -0.000002428 -0.000008182 28 6 -0.000000751 0.000002319 -0.000005506 29 6 -0.000001880 -0.000005871 -0.000000368 30 6 0.000004132 0.000002300 0.000001207 31 6 0.000001098 0.000004801 0.000017964 32 1 0.000000371 0.000001423 0.000001432 33 1 0.000004569 -0.000004434 -0.000005359 34 1 0.000000535 0.000002996 -0.000000419 35 1 0.000001556 0.000003659 -0.000003257 36 1 -0.000000320 -0.000000493 -0.000000556 37 1 0.000002163 -0.000001435 -0.000003514 38 1 -0.000002417 0.000001451 -0.000000724 39 1 -0.000001823 -0.000000168 0.000000663 40 1 0.000000806 0.000001335 0.000000249 41 1 -0.000000786 -0.000000124 0.000001211 42 1 0.000001592 -0.000002803 -0.000002042 43 1 0.000000098 0.000000339 0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035648 RMS 0.000009877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019597 RMS 0.000004608 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -3.28D-08 DEPred=-4.00D-08 R= 8.19D-01 Trust test= 8.19D-01 RLast= 3.23D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00522 0.01018 0.01088 0.01173 Eigenvalues --- 0.01450 0.01561 0.01651 0.01749 0.01803 Eigenvalues --- 0.01849 0.01873 0.02009 0.02097 0.02118 Eigenvalues --- 0.02121 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02300 0.02380 Eigenvalues --- 0.02398 0.02500 0.02519 0.02526 0.02570 Eigenvalues --- 0.02605 0.02656 0.02949 0.04289 0.04500 Eigenvalues --- 0.04703 0.04931 0.05630 0.05832 0.06607 Eigenvalues --- 0.08286 0.09048 0.09228 0.11203 0.12833 Eigenvalues --- 0.13434 0.15527 0.15837 0.15987 0.15996 Eigenvalues --- 0.15999 0.16000 0.16004 0.16023 0.16075 Eigenvalues --- 0.16528 0.17713 0.17899 0.20260 0.21035 Eigenvalues --- 0.22032 0.22699 0.22959 0.23070 0.23365 Eigenvalues --- 0.23926 0.24115 0.24171 0.24635 0.24843 Eigenvalues --- 0.24996 0.25018 0.25676 0.25877 0.26862 Eigenvalues --- 0.27923 0.29965 0.30780 0.30870 0.32594 Eigenvalues --- 0.33005 0.33342 0.34338 0.34585 0.34987 Eigenvalues --- 0.35074 0.35271 0.35349 0.35387 0.35440 Eigenvalues --- 0.35466 0.35476 0.35619 0.35796 0.35810 Eigenvalues --- 0.35959 0.36031 0.36536 0.36880 0.40455 Eigenvalues --- 0.42190 0.42740 0.45514 0.46012 0.46150 Eigenvalues --- 0.46860 0.47351 0.48143 0.49280 0.49415 Eigenvalues --- 0.50288 0.50857 0.51857 0.52646 0.53697 Eigenvalues --- 0.54792 0.56257 0.57158 0.58832 0.62413 Eigenvalues --- 0.64765 0.67617 1.32835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.39147424D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14840 -0.00630 -0.14210 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028517 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29624 -0.00001 0.00000 -0.00002 -0.00002 3.29621 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53748 0.00001 0.00002 0.00004 0.00006 2.53754 R4 2.56010 -0.00001 -0.00001 -0.00004 -0.00004 2.56006 R5 1.85439 0.00002 -0.00002 0.00002 -0.00000 1.85438 R6 2.60816 -0.00001 0.00000 -0.00003 -0.00003 2.60813 R7 2.55677 -0.00002 0.00001 -0.00002 -0.00001 2.55675 R8 2.49362 -0.00000 0.00002 0.00002 0.00003 2.49366 R9 2.56078 -0.00001 -0.00000 -0.00002 -0.00003 2.56076 R10 2.49335 0.00001 -0.00000 0.00002 0.00002 2.49337 R11 2.53410 0.00000 -0.00001 -0.00001 -0.00002 2.53408 R12 2.74609 0.00001 -0.00000 0.00003 0.00002 2.74611 R13 2.45409 0.00000 -0.00000 0.00001 0.00001 2.45410 R14 2.60264 -0.00001 0.00000 -0.00002 -0.00002 2.60262 R15 2.18670 -0.00001 -0.00001 -0.00001 -0.00001 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04062 -0.00000 0.00000 -0.00001 -0.00000 2.04061 R18 2.86510 0.00000 -0.00001 -0.00000 -0.00002 2.86508 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00001 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94674 0.00002 0.00003 0.00007 0.00010 2.94684 R22 2.77949 0.00000 -0.00000 0.00001 0.00001 2.77949 R23 2.80251 0.00000 -0.00001 -0.00000 -0.00001 2.80250 R24 2.78353 -0.00000 0.00002 -0.00003 -0.00001 2.78352 R25 2.97952 0.00000 -0.00004 0.00002 -0.00002 2.97950 R26 2.53900 0.00000 -0.00000 -0.00000 -0.00001 2.53900 R27 2.04345 -0.00000 0.00000 -0.00001 -0.00000 2.04345 R28 2.74115 -0.00001 -0.00001 -0.00004 -0.00004 2.74111 R29 2.53936 0.00001 0.00000 0.00002 0.00002 2.53938 R30 2.05643 0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51062 0.00002 -0.00000 0.00004 0.00004 2.51065 R32 2.79129 -0.00000 0.00000 -0.00000 0.00000 2.79129 R33 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R34 2.57958 0.00001 -0.00000 0.00001 0.00001 2.57958 R35 2.03992 -0.00000 0.00000 -0.00000 -0.00000 2.03992 R36 2.78646 0.00000 -0.00000 0.00001 0.00001 2.78647 R37 2.64369 0.00000 -0.00000 0.00001 0.00000 2.64369 R38 2.64226 0.00000 -0.00001 -0.00000 -0.00001 2.64225 R39 2.61420 -0.00001 0.00001 -0.00001 -0.00000 2.61420 R40 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R41 2.64199 0.00000 -0.00000 0.00000 -0.00000 2.64199 R42 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R43 2.64016 -0.00000 0.00000 -0.00001 -0.00000 2.64015 R44 2.71033 0.00001 -0.00000 0.00001 0.00001 2.71034 R45 2.61604 -0.00000 0.00001 0.00000 0.00001 2.61605 R46 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R47 2.04584 -0.00000 0.00000 -0.00000 0.00000 2.04584 A1 1.55233 -0.00000 0.00000 -0.00001 -0.00001 1.55232 A2 1.87096 0.00001 0.00002 0.00003 0.00004 1.87100 A3 1.79639 -0.00001 -0.00000 -0.00002 -0.00002 1.79636 A4 1.79509 -0.00001 0.00000 -0.00000 -0.00000 1.79509 A5 1.90661 -0.00000 0.00001 -0.00000 0.00001 1.90662 A6 2.09420 0.00001 -0.00001 0.00004 0.00003 2.09423 A7 2.28225 -0.00001 -0.00000 -0.00004 -0.00004 2.28221 A8 1.95568 -0.00000 0.00000 -0.00001 -0.00001 1.95567 A9 1.99942 0.00001 -0.00000 0.00002 0.00001 1.99943 A10 2.15810 -0.00001 -0.00000 -0.00001 -0.00002 2.15809 A11 2.12567 -0.00001 0.00001 -0.00001 0.00000 2.12567 A12 1.92722 0.00001 -0.00001 0.00002 0.00001 1.92723 A13 2.21096 -0.00001 0.00000 -0.00004 -0.00004 2.21092 A14 2.14498 0.00000 0.00000 0.00003 0.00003 2.14501 A15 1.93288 0.00001 -0.00001 0.00004 0.00003 1.93291 A16 1.88760 -0.00001 0.00001 -0.00003 -0.00002 1.88759 A17 1.90094 -0.00000 -0.00002 0.00001 -0.00000 1.90094 A18 1.95830 -0.00000 0.00001 -0.00002 -0.00001 1.95829 A19 1.87543 -0.00000 0.00000 0.00001 0.00002 1.87545 A20 1.90801 0.00000 0.00000 -0.00002 -0.00001 1.90800 A21 1.96963 0.00000 -0.00001 0.00005 0.00005 1.96968 A22 2.01114 -0.00000 -0.00002 -0.00002 -0.00003 2.01111 A23 2.00333 -0.00000 -0.00001 0.00001 0.00000 2.00334 A24 2.12860 0.00000 0.00003 -0.00002 0.00001 2.12861 A25 2.10618 -0.00000 0.00002 -0.00005 -0.00003 2.10614 A26 2.03703 -0.00000 -0.00002 -0.00001 -0.00004 2.03700 A27 2.14985 0.00001 -0.00004 0.00004 0.00000 2.14985 A28 1.94121 -0.00000 0.00001 0.00000 0.00001 1.94122 A29 2.08275 -0.00000 0.00003 -0.00001 0.00002 2.08277 A30 2.10266 0.00000 0.00002 -0.00001 0.00001 2.10267 A31 2.10248 -0.00000 0.00001 -0.00003 -0.00002 2.10246 A32 2.08099 0.00000 -0.00000 0.00001 0.00001 2.08100 A33 2.09964 0.00000 -0.00001 0.00002 0.00001 2.09965 A34 2.11014 -0.00000 -0.00001 -0.00003 -0.00004 2.11010 A35 2.07337 -0.00001 0.00002 -0.00003 -0.00001 2.07336 A36 2.08334 0.00001 -0.00001 0.00005 0.00005 2.08338 A37 2.01935 -0.00000 -0.00001 0.00002 0.00001 2.01936 A38 2.06729 0.00000 0.00002 0.00001 0.00003 2.06731 A39 2.17786 -0.00000 -0.00001 -0.00002 -0.00004 2.17783 A40 2.15213 -0.00001 0.00002 -0.00005 -0.00003 2.15210 A41 2.05824 0.00001 -0.00000 0.00002 0.00002 2.05825 A42 2.12325 -0.00001 0.00001 -0.00003 -0.00003 2.12323 A43 2.09111 0.00000 -0.00000 0.00002 0.00002 2.09113 A44 2.18808 -0.00001 0.00000 0.00001 0.00001 2.18810 A45 2.02964 0.00000 -0.00002 -0.00001 -0.00002 2.02961 A46 2.15303 -0.00000 0.00000 -0.00001 -0.00001 2.15302 A47 1.93334 0.00000 -0.00001 -0.00001 -0.00002 1.93332 A48 1.93658 0.00000 0.00001 -0.00000 0.00000 1.93659 A49 1.98934 0.00001 -0.00001 0.00002 0.00001 1.98935 A50 2.19581 -0.00000 -0.00000 0.00001 0.00001 2.19582 A51 2.09779 -0.00000 0.00001 -0.00003 -0.00002 2.09777 A52 1.93478 0.00000 -0.00000 0.00001 0.00001 1.93478 A53 2.10138 -0.00000 -0.00001 -0.00004 -0.00005 2.10133 A54 2.24702 0.00000 0.00001 0.00003 0.00004 2.24706 A55 1.99257 -0.00000 -0.00000 -0.00000 -0.00000 1.99257 A56 2.07676 -0.00000 -0.00000 -0.00000 -0.00000 2.07676 A57 2.21385 0.00000 0.00000 0.00000 0.00001 2.21385 A58 2.12168 -0.00000 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0.00000 0.00001 -0.00012 -0.00012 -0.93258 D37 2.83896 -0.00000 0.00001 -0.00015 -0.00014 2.83882 D38 1.53117 -0.00000 0.00001 -0.00010 -0.00009 1.53108 D39 -0.04603 -0.00000 -0.00006 0.00003 -0.00004 -0.04607 D40 -2.56648 -0.00000 0.00004 -0.00002 0.00002 -2.56646 D41 2.45203 0.00000 -0.00006 0.00008 0.00002 2.45205 D42 -0.06841 0.00000 0.00004 0.00003 0.00007 -0.06834 D43 0.09740 0.00000 0.00004 0.00002 0.00006 0.09746 D44 2.66528 0.00000 0.00002 0.00003 0.00005 2.66533 D45 -2.35411 0.00000 0.00003 -0.00001 0.00002 -2.35409 D46 0.21377 -0.00000 0.00001 -0.00000 0.00001 0.21378 D47 -2.87418 -0.00000 0.00015 -0.00007 0.00008 -2.87409 D48 0.28083 -0.00000 0.00011 -0.00005 0.00006 0.28089 D49 -0.28241 0.00000 0.00005 -0.00001 0.00004 -0.28237 D50 2.87259 0.00000 0.00001 0.00001 0.00002 2.87261 D51 2.28987 0.00000 0.00015 -0.00004 0.00010 2.28998 D52 -0.83831 0.00000 0.00011 -0.00003 0.00009 -0.83823 D53 0.07575 0.00000 -0.00020 0.00008 -0.00012 0.07564 D54 3.06412 0.00000 -0.00018 0.00012 -0.00006 3.06406 D55 -2.47426 0.00000 -0.00010 0.00004 -0.00006 -2.47431 D56 0.51410 -0.00000 -0.00008 0.00008 0.00000 0.51411 D57 1.24404 0.00000 -0.00020 0.00008 -0.00013 1.24391 D58 -2.05079 0.00000 -0.00019 0.00012 -0.00007 -2.05086 D59 -0.20023 -0.00000 -0.00006 -0.00004 -0.00010 -0.20033 D60 -2.55732 -0.00000 -0.00006 -0.00001 -0.00007 -2.55739 D61 2.31891 -0.00000 0.00005 -0.00008 -0.00003 2.31888 D62 -0.03819 -0.00000 0.00005 -0.00004 0.00000 -0.03818 D63 3.13653 0.00000 -0.00003 0.00006 0.00003 3.13656 D64 -0.20060 -0.00000 -0.00003 0.00003 -0.00001 -0.20061 D65 -0.01861 0.00000 0.00001 0.00004 0.00004 -0.01857 D66 2.92744 -0.00000 0.00000 0.00001 0.00001 2.92745 D67 -2.83382 -0.00000 0.00003 -0.00013 -0.00010 -2.83392 D68 0.50429 -0.00000 0.00005 -0.00015 -0.00010 0.50418 D69 0.49918 -0.00000 0.00004 -0.00010 -0.00007 0.49911 D70 -2.44590 -0.00000 0.00005 -0.00012 -0.00007 -2.44597 D71 -0.27200 0.00001 -0.00007 0.00019 0.00012 -0.27188 D72 2.65902 0.00000 -0.00009 0.00021 0.00013 2.65915 D73 2.73714 -0.00000 0.00011 -0.00013 -0.00002 2.73712 D74 -0.24536 -0.00000 0.00010 -0.00018 -0.00008 -0.24544 D75 -0.11732 -0.00000 0.00006 -0.00011 -0.00004 -0.11736 D76 2.99916 -0.00000 0.00006 -0.00005 0.00001 2.99917 D77 1.21654 -0.00000 0.00010 -0.00008 0.00002 1.21656 D78 -1.95016 0.00000 0.00009 -0.00002 0.00007 -1.95010 D79 -2.71078 -0.00000 0.00009 -0.00011 -0.00003 -2.71081 D80 0.40569 -0.00000 0.00008 -0.00006 0.00003 0.40572 D81 0.00764 -0.00000 0.00002 -0.00009 -0.00008 0.00756 D82 -3.13559 -0.00000 0.00002 -0.00005 -0.00003 -3.13562 D83 -3.13878 -0.00000 -0.00002 -0.00005 -0.00007 -3.13886 D84 0.00117 0.00000 -0.00002 -0.00001 -0.00003 0.00114 D85 -3.10452 -0.00000 -0.00021 -0.00023 -0.00044 -3.10496 D86 0.03720 -0.00000 -0.00020 -0.00024 -0.00045 0.03675 D87 0.03878 -0.00000 -0.00021 -0.00028 -0.00049 0.03829 D88 -3.10269 -0.00000 -0.00021 -0.00029 -0.00049 -3.10318 D89 -3.13983 -0.00000 -0.00001 -0.00002 -0.00003 -3.13986 D90 0.00425 -0.00000 -0.00002 -0.00004 -0.00006 0.00419 D91 0.00163 -0.00000 -0.00001 -0.00001 -0.00002 0.00161 D92 -3.13747 -0.00000 -0.00003 -0.00003 -0.00006 -3.13752 D93 3.14037 0.00000 0.00001 0.00002 0.00002 3.14040 D94 -0.00077 0.00000 0.00001 0.00002 0.00003 -0.00074 D95 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D96 3.14095 0.00000 0.00001 0.00001 0.00002 3.14097 D97 -0.00108 0.00000 0.00001 0.00001 0.00001 -0.00107 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D99 3.13805 0.00000 0.00002 0.00002 0.00004 3.13810 D100 -0.00223 0.00000 0.00001 0.00002 0.00003 -0.00220 D101 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D102 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D103 3.14026 0.00000 0.00001 0.00001 0.00002 3.14029 D104 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D105 0.00056 -0.00000 -0.00000 -0.00001 -0.00001 0.00055 D106 3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14158 D107 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D108 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00001 3.14114 D111 -3.14102 -0.00000 -0.00000 -0.00000 -0.00001 -3.14102 D112 0.00012 -0.00000 -0.00000 -0.00000 -0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001636 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-1.674807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.682841 5.295316 7.292087 2 9 0 -1.136714 7.906191 3.757545 3 9 0 3.820289 9.714032 3.898066 4 8 0 3.132821 5.686569 4.876329 5 1 0 3.388937 5.429195 3.964678 6 7 0 5.357648 7.367525 0.980654 7 7 0 4.537459 5.974299 2.543211 8 7 0 5.010893 7.104451 3.121914 9 7 0 2.005324 7.549797 8.468394 10 7 0 -0.405433 9.354886 15.458600 11 6 0 4.765598 6.183617 1.260618 12 6 0 5.489572 7.920448 2.171528 13 6 0 4.924910 7.273695 4.562643 14 6 0 3.516267 7.000657 5.052385 15 6 0 2.373507 8.051682 4.906844 16 6 0 1.033442 7.532926 4.540143 17 6 0 0.077813 8.367192 4.097445 18 6 0 0.273679 9.799624 4.215007 19 6 0 1.550687 10.217203 4.189808 20 6 0 2.587341 9.405354 4.366935 21 6 0 3.014939 7.629499 6.283893 22 6 0 2.263914 6.938875 7.351969 23 6 0 1.048746 5.495508 8.873757 24 6 0 1.314003 6.747445 9.348801 25 6 0 0.937868 7.291103 10.666838 26 6 0 0.273596 6.510105 11.618646 27 6 0 -0.074154 7.035929 12.850027 28 6 0 0.240928 8.363906 13.153064 29 6 0 0.905323 9.153357 12.211119 30 6 0 1.248259 8.617607 10.981567 31 6 0 -0.116857 8.912823 14.428898 32 1 0 4.495151 5.456751 0.508297 33 1 0 5.910814 8.890647 2.389101 34 1 0 0.829441 6.476177 4.644893 35 1 0 -0.575951 10.417428 4.499016 36 1 0 3.616478 8.435186 6.691201 37 1 0 0.525683 4.685496 9.359101 38 1 0 0.024259 5.477697 11.402244 39 1 0 -0.588476 6.423263 13.581286 40 1 0 1.149332 10.182854 12.446621 41 1 0 1.762824 9.222376 10.245680 42 1 0 5.256046 8.278609 4.805454 43 1 0 5.585953 6.548701 5.044692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221067 0.000000 3 F 5.967672 5.278249 0.000000 4 O 2.844540 4.940377 4.201198 0.000000 5 H 3.741702 5.163326 4.307010 0.981297 0.000000 6 N 7.591602 7.083644 4.047328 4.790798 4.066613 7 N 5.582265 6.115804 4.041728 2.738474 1.907042 8 N 5.633758 6.232165 2.971508 2.935220 2.479410 9 N 2.563274 5.673757 5.372700 4.200690 5.166700 10 N 9.355904 11.813051 12.313881 11.745648 12.724722 11 C 6.831623 6.636203 4.507058 3.998297 3.126705 12 C 6.899467 6.813466 2.997396 4.226162 3.719462 13 C 4.677057 6.147481 2.759908 2.414322 2.473652 14 C 3.359449 4.913943 2.964336 1.380164 1.915414 15 C 3.709980 3.696446 2.423679 2.484199 2.965841 16 C 3.605802 2.336956 3.596665 2.815927 3.210172 17 C 4.713626 1.342807 3.982443 4.138293 4.428656 18 C 5.634088 2.404905 3.561772 5.052648 5.372909 19 C 5.819499 3.570679 2.342944 4.847793 5.133699 20 C 5.125138 4.060472 1.354725 3.792939 4.076053 21 C 2.870427 4.867773 3.268950 2.402105 3.218691 22 C 1.744282 5.041810 4.696088 2.907244 3.875378 23 C 1.715760 6.063270 7.087658 4.512128 5.438745 24 C 2.544562 6.213763 6.692729 4.943335 5.918777 25 C 3.990877 7.240204 7.745657 6.397057 7.375188 26 C 4.709650 8.107708 9.080282 7.369682 8.334083 27 C 6.083376 9.195630 10.123069 8.699731 9.670782 28 C 6.770998 9.507007 10.014472 9.167089 10.146375 29 C 6.299674 8.785684 8.827130 8.413056 9.383044 30 C 4.983848 7.640727 7.615344 7.029686 7.999075 31 C 8.201180 10.767135 11.271268 10.593427 11.572647 32 H 7.345403 6.948041 5.483650 4.581316 3.629192 33 H 7.405499 7.246340 2.706517 4.916265 4.563327 34 H 3.021648 2.588067 4.470640 2.445936 2.847786 35 H 6.256151 2.677788 4.492531 6.023154 6.394399 36 H 3.736147 5.610615 3.078732 3.329051 4.064687 37 H 2.446108 6.671872 8.121792 5.281530 6.152326 38 H 4.435939 8.104743 9.416425 7.231484 8.163382 39 H 6.781237 9.950152 11.136926 9.495633 10.454049 40 H 7.123334 9.268723 8.968366 9.025526 9.977799 41 H 4.914459 7.227417 6.690821 6.573336 7.515547 42 H 5.277421 6.488775 2.223779 3.351385 3.508869 43 H 4.675044 6.978093 3.801531 2.605662 2.691952 6 7 8 9 10 6 N 0.000000 7 N 2.248415 0.000000 8 N 2.185049 1.355094 0.000000 9 N 8.205945 6.633377 6.149521 0.000000 10 N 15.709030 14.236145 13.659973 7.611379 0.000000 11 C 1.352974 1.319434 2.091059 7.838213 15.439534 12 C 1.319586 2.198218 1.340977 7.206101 14.606676 13 C 3.609253 2.432417 1.453181 4.884169 12.307144 14 C 4.483778 2.896929 2.443644 3.775396 11.367121 15 C 4.978768 3.819027 3.322502 3.615534 10.989104 16 C 5.603220 4.323794 4.244417 4.046726 11.162553 17 C 6.212115 5.294339 5.184732 4.846506 11.414242 18 C 6.497913 5.967230 5.558777 5.113865 11.272861 19 C 5.736923 5.443742 4.775211 5.062415 11.469772 20 C 4.826411 4.347535 3.566207 4.539141 11.488442 21 C 5.803555 4.364683 3.775925 2.407845 9.942392 22 C 7.095673 5.405883 5.046451 1.298652 8.870174 23 C 9.185431 7.244044 7.167356 2.302056 7.769788 24 C 9.314582 7.569972 7.250418 1.377247 6.861840 25 C 10.647180 8.982447 8.576144 2.457548 5.387452 26 C 11.821574 10.041471 9.746264 3.742182 4.826915 27 C 13.057428 11.341274 10.977184 4.877192 3.505989 28 C 13.241645 11.693562 11.178674 5.071687 2.591394 29 C 12.212114 10.805890 10.181716 4.217748 3.507825 30 C 10.884302 9.434605 8.844274 2.833621 4.829296 31 C 14.601829 13.098364 12.546390 6.472180 1.157144 32 H 2.148971 2.100124 3.132395 8.599024 16.208724 33 H 2.147002 3.227218 2.130110 7.349049 14.523164 34 H 5.892860 4.291661 4.494300 4.141801 11.258247 35 H 7.542439 7.050783 6.639658 5.535544 11.012291 36 H 6.064809 4.910192 4.056483 2.556980 9.689629 37 H 10.036909 8.013222 8.054250 3.344685 7.737833 38 H 11.858584 9.954801 9.801873 4.101914 5.627722 39 H 13.965097 12.178501 11.883409 5.842820 3.486004 40 H 12.534129 11.281350 10.551700 4.846855 3.489247 41 H 10.109596 8.807759 8.110708 2.452565 5.647428 42 H 3.933127 3.308164 2.067136 4.951312 12.111988 43 H 4.151988 2.772487 2.082457 5.054189 12.337782 11 12 13 14 15 11 C 0.000000 12 C 2.090569 0.000000 13 C 3.480950 2.540583 0.000000 14 C 4.075031 3.610996 1.516137 0.000000 15 C 4.744125 4.148378 2.689497 1.559402 0.000000 16 C 5.148292 5.061384 3.900157 2.590390 1.483021 17 C 5.898382 5.761586 4.990640 3.821295 2.454564 18 C 6.479294 5.908692 5.304254 4.364607 2.818372 19 C 5.931747 4.986317 4.493175 3.867003 2.425006 20 C 4.977307 3.930356 3.169621 2.667454 1.472975 21 C 5.512592 4.808327 2.595628 1.470844 1.576685 22 C 6.628227 6.181046 3.869541 2.619216 2.688677 23 C 8.499903 8.397687 6.064017 4.791348 4.901573 24 C 8.811930 8.385974 6.018546 4.834591 4.749165 25 C 10.215430 9.658384 7.290954 6.185029 5.984737 26 C 11.294840 10.883176 8.485574 7.339709 7.199609 27 C 12.588250 12.073432 9.681318 8.584613 8.373587 28 C 12.909553 12.179452 9.844978 8.843489 8.523234 29 C 11.984762 11.105349 8.842476 7.918245 7.531380 30 C 10.620397 9.802630 7.518407 6.550846 6.203928 31 C 14.307010 13.515176 11.200409 10.235964 9.879929 32 H 1.080492 3.134488 4.463597 4.898019 5.530122 33 H 3.148492 1.079846 2.882849 4.049567 4.422152 34 H 5.199254 5.469943 4.173208 2.767700 2.221480 35 H 7.546160 6.960078 6.336133 5.359738 3.802945 36 H 5.990097 4.919439 2.755325 2.180283 2.208162 37 H 9.263189 9.314844 7.004141 5.731611 5.879478 38 H 11.217450 11.001946 8.603612 7.405014 7.371200 39 H 13.435862 13.014101 10.604555 9.482850 9.309728 40 H 12.417646 11.381287 9.212779 8.390678 7.930242 41 H 9.948971 8.987524 6.789186 5.914466 5.499693 42 H 4.146732 2.668404 1.085569 2.172779 2.893235 43 H 3.889150 3.185287 1.093145 2.118472 3.549332 16 17 18 19 20 16 C 0.000000 17 C 1.343580 0.000000 18 C 2.412648 1.450533 0.000000 19 C 2.756015 2.366522 1.343784 0.000000 20 C 2.439383 2.729127 2.351927 1.328580 0.000000 21 C 2.641272 3.735164 4.062541 3.636679 2.647872 22 C 3.126231 4.172655 4.688864 4.610356 3.885685 23 C 4.788686 5.657069 6.389843 6.669762 6.161624 24 C 4.880459 5.632804 6.062501 6.221772 5.788338 25 C 6.132210 6.712272 6.954132 7.133689 6.846868 26 C 7.192268 7.749552 8.101531 8.400069 8.143906 27 C 8.398092 8.854550 9.073179 9.368031 9.201119 28 C 8.689132 9.057089 9.052692 9.246088 9.153488 29 C 7.841305 8.193566 8.047014 8.117246 8.026451 30 C 6.535642 6.987402 6.937817 6.984136 6.794634 31 C 10.050611 10.347683 10.259752 10.455672 10.430647 32 H 5.705236 6.392615 7.100779 6.699649 5.841257 33 H 5.500831 6.100519 5.994786 4.900306 3.901566 34 H 1.081345 2.107268 3.396906 3.837000 3.427470 35 H 3.303361 2.189095 1.088217 2.158307 3.323877 36 H 3.480401 4.387977 4.378074 3.701357 2.720765 37 H 5.620323 6.437430 7.258066 7.640157 7.172811 38 H 7.234006 7.855708 8.390331 8.764253 8.455262 39 H 9.252256 9.703919 9.993514 10.352287 10.192299 40 H 8.339540 8.611243 8.286924 8.266633 8.243404 41 H 5.994946 6.432060 6.238573 6.140706 5.939104 42 H 4.296140 5.227162 5.242719 4.226920 2.929819 43 H 4.684936 5.877396 6.283083 5.520154 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.477087 0.000000 23 C 3.889374 2.424001 0.000000 24 C 3.614535 2.219530 1.365055 0.000000 25 C 4.861990 3.587592 2.539999 1.474538 0.000000 26 C 6.101442 4.727551 3.027323 2.508181 1.398983 27 C 7.280724 5.975334 4.409595 3.777405 2.419838 28 C 7.444461 6.306813 5.214667 4.270463 2.796060 29 C 6.473378 5.510084 4.953626 3.761421 2.419473 30 C 5.115238 4.125976 3.772290 2.483496 1.398217 31 C 8.820214 7.723177 6.625426 5.704700 4.230309 32 H 6.345815 7.349215 9.047658 9.483676 10.918565 33 H 5.014577 6.460599 8.787345 8.611701 9.788240 34 H 2.965278 3.098396 4.346618 4.736574 6.077802 35 H 4.883936 5.320198 6.782573 6.368761 7.078671 36 H 1.084841 2.122496 4.471969 3.900346 4.928445 37 H 4.931578 3.482491 1.079478 2.207530 2.944361 38 H 6.306500 4.853434 2.728212 2.737212 2.159617 39 H 8.227488 6.870689 5.069720 4.651715 3.402481 40 H 6.926711 6.141756 5.894632 4.628784 3.402142 41 H 4.449809 3.720084 4.035050 2.670414 2.141901 42 H 2.762189 4.151203 6.480595 6.206945 7.346949 43 H 3.051861 4.063460 6.029693 6.067488 7.332419 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406674 1.398081 0.000000 29 C 2.781525 2.418901 1.397110 0.000000 30 C 2.407779 2.782378 2.407173 1.384352 0.000000 31 C 3.717933 2.453036 1.434250 2.453825 3.719514 32 H 11.931929 13.254835 13.654307 12.787016 11.411516 33 H 11.073829 12.193883 12.177354 11.027056 9.779797 34 H 6.995951 8.273695 8.734920 8.026258 6.701833 35 H 8.165662 9.023620 8.931785 7.954154 6.970693 36 H 6.257836 7.315041 7.290754 6.191577 4.903976 37 H 2.915182 4.250988 5.292063 5.314124 4.314627 38 H 1.083912 2.129283 3.382679 3.865363 3.396201 39 H 2.145382 1.083802 2.153457 3.400324 3.866171 40 H 3.865429 3.400411 2.152402 1.083913 2.146198 41 H 3.385151 3.864927 3.392053 2.145465 1.082614 42 H 8.623920 9.729874 9.738649 8.633530 7.370322 43 H 8.452188 9.653882 9.879775 8.947077 7.638222 31 32 33 34 35 31 C 0.000000 32 H 15.066459 0.000000 33 H 13.464398 4.163312 0.000000 34 H 10.127165 5.620328 6.061238 0.000000 35 H 10.053714 8.139425 6.990059 4.186869 0.000000 36 H 8.604527 6.918919 4.896885 3.973998 5.129466 37 H 6.632193 9.730788 9.760319 5.051986 7.595332 38 H 4.580463 11.775712 11.293206 6.878014 8.509745 39 H 2.671849 14.059888 13.175498 9.048337 9.921751 40 H 2.673133 13.268539 11.202464 8.643421 8.136095 41 H 4.596558 10.791763 8.890539 6.307267 6.318399 42 H 11.039973 5.196864 2.577221 4.782193 6.219377 43 H 11.232739 4.791773 3.555616 4.773835 7.296155 36 37 38 39 40 36 H 0.000000 37 H 5.543544 0.000000 38 H 6.621534 2.247986 0.000000 39 H 8.318819 4.699790 2.453113 0.000000 40 H 6.501232 6.335824 4.949244 4.294411 0.000000 41 H 4.085342 4.785375 4.287525 4.948728 2.478514 42 H 2.503746 7.484818 8.873238 10.705885 8.881367 43 H 3.185694 6.905939 8.514573 10.536258 9.363718 41 42 43 41 H 0.000000 42 H 6.533709 0.000000 43 H 6.986782 1.777260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186793 0.0636896 0.0615278 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4102406304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000207 -0.000172 0.000119 Rot= 1.000000 0.000003 -0.000002 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2083 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3286 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062382 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000006687 -0.000004332 2 9 0.000002845 0.000005484 0.000001039 3 9 0.000002866 0.000000651 -0.000003437 4 8 -0.000006016 0.000013303 0.000020424 5 1 0.000007813 -0.000007412 -0.000016082 6 7 0.000004700 -0.000005744 0.000010791 7 7 0.000000013 -0.000013380 0.000008835 8 7 0.000002566 -0.000008019 0.000000480 9 7 -0.000001537 0.000000711 0.000000366 10 7 -0.000001969 0.000002992 0.000001362 11 6 -0.000000644 0.000022616 -0.000003056 12 6 -0.000002818 0.000005001 -0.000016079 13 6 -0.000001341 0.000002752 0.000001038 14 6 -0.000006359 -0.000020555 -0.000001967 15 6 0.000004438 0.000016505 -0.000009539 16 6 0.000001782 -0.000009962 0.000000062 17 6 -0.000001894 0.000006125 0.000003209 18 6 -0.000001739 -0.000006450 -0.000005436 19 6 0.000000417 0.000010076 0.000008080 20 6 -0.000002294 -0.000011111 0.000004091 21 6 0.000001365 0.000001184 0.000003508 22 6 0.000000142 -0.000004620 0.000000052 23 6 -0.000001147 -0.000005965 0.000005132 24 6 -0.000000125 0.000003135 -0.000003939 25 6 -0.000000978 -0.000003372 -0.000000791 26 6 -0.000004910 0.000000954 0.000006142 27 6 0.000001676 -0.000003840 -0.000007972 28 6 0.000000418 0.000005660 -0.000002628 29 6 -0.000000859 -0.000008144 -0.000004500 30 6 0.000004427 0.000008608 0.000004048 31 6 0.000001752 -0.000004066 0.000002622 32 1 -0.000000078 -0.000000241 0.000002529 33 1 0.000002333 -0.000002472 -0.000002391 34 1 -0.000000168 0.000002762 -0.000000087 35 1 -0.000000576 0.000001202 -0.000002702 36 1 -0.000000777 -0.000001583 0.000000824 37 1 0.000000525 0.000000685 -0.000000110 38 1 -0.000002280 0.000001290 -0.000001181 39 1 -0.000001695 -0.000000022 0.000000607 40 1 0.000000769 0.000001587 0.000000548 41 1 -0.000000885 -0.000001183 0.000000824 42 1 0.000002073 -0.000001348 -0.000001346 43 1 -0.000001746 -0.000000482 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022616 RMS 0.000005893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018915 RMS 0.000002898 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.09D-08 DEPred=-1.67D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.36D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00440 0.00859 0.01084 0.01188 Eigenvalues --- 0.01452 0.01546 0.01586 0.01745 0.01803 Eigenvalues --- 0.01849 0.01876 0.01994 0.02088 0.02113 Eigenvalues --- 0.02119 0.02171 0.02177 0.02207 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02300 0.02395 Eigenvalues --- 0.02449 0.02505 0.02516 0.02525 0.02562 Eigenvalues --- 0.02606 0.02656 0.02990 0.04256 0.04687 Eigenvalues --- 0.05103 0.05388 0.05716 0.05854 0.06612 Eigenvalues --- 0.08392 0.09074 0.09234 0.11272 0.12732 Eigenvalues --- 0.13169 0.15767 0.15851 0.15988 0.15997 Eigenvalues --- 0.16000 0.16001 0.16011 0.16054 0.16107 Eigenvalues --- 0.16554 0.17599 0.17766 0.20361 0.21130 Eigenvalues --- 0.22062 0.22607 0.22997 0.23069 0.23378 Eigenvalues --- 0.23951 0.24169 0.24231 0.24668 0.24853 Eigenvalues --- 0.24996 0.25048 0.25780 0.25978 0.27102 Eigenvalues --- 0.28152 0.30083 0.30943 0.31033 0.32447 Eigenvalues --- 0.32829 0.33287 0.34337 0.34736 0.34993 Eigenvalues --- 0.35059 0.35304 0.35354 0.35423 0.35458 Eigenvalues --- 0.35474 0.35495 0.35603 0.35690 0.35815 Eigenvalues --- 0.35961 0.36043 0.36387 0.36884 0.40422 Eigenvalues --- 0.42188 0.42741 0.45951 0.46019 0.46504 Eigenvalues --- 0.47045 0.47758 0.48163 0.49320 0.49760 Eigenvalues --- 0.50349 0.51659 0.52333 0.52757 0.54642 Eigenvalues --- 0.55422 0.56063 0.57520 0.58821 0.61581 Eigenvalues --- 0.64873 0.68798 1.35161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.25914437D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01797 -0.84636 -0.17161 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044540 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29621 -0.00000 -0.00002 -0.00000 -0.00003 3.29619 R2 3.24232 0.00000 0.00000 0.00001 0.00001 3.24232 R3 2.53754 -0.00000 0.00007 -0.00003 0.00004 2.53758 R4 2.56006 0.00000 -0.00005 0.00003 -0.00003 2.56003 R5 1.85438 0.00002 -0.00001 0.00003 0.00001 1.85440 R6 2.60813 -0.00001 -0.00003 -0.00001 -0.00004 2.60810 R7 2.55675 -0.00001 -0.00001 -0.00001 -0.00002 2.55674 R8 2.49366 -0.00001 0.00005 -0.00003 0.00001 2.49367 R9 2.56076 -0.00000 -0.00003 0.00001 -0.00002 2.56074 R10 2.49337 0.00000 0.00002 -0.00000 0.00001 2.49338 R11 2.53408 0.00001 -0.00003 0.00002 -0.00001 2.53407 R12 2.74611 0.00000 0.00002 -0.00002 0.00000 2.74612 R13 2.45410 0.00000 0.00001 -0.00000 0.00001 2.45410 R14 2.60262 -0.00000 -0.00002 0.00001 -0.00001 2.60261 R15 2.18669 0.00000 -0.00002 0.00001 -0.00001 2.18668 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86508 0.00000 -0.00003 0.00001 -0.00001 2.86507 R19 2.05143 -0.00000 -0.00001 0.00000 -0.00000 2.05142 R20 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06575 R21 2.94684 0.00001 0.00013 -0.00001 0.00012 2.94696 R22 2.77949 -0.00000 0.00001 -0.00002 -0.00001 2.77948 R23 2.80250 0.00000 -0.00002 0.00000 -0.00002 2.80249 R24 2.78352 -0.00000 -0.00000 -0.00002 -0.00002 2.78350 R25 2.97950 0.00000 -0.00004 0.00003 -0.00001 2.97949 R26 2.53900 0.00000 -0.00001 0.00001 0.00000 2.53900 R27 2.04345 -0.00000 -0.00000 -0.00000 -0.00001 2.04344 R28 2.74111 -0.00001 -0.00005 0.00000 -0.00005 2.74106 R29 2.53938 0.00000 0.00003 0.00000 0.00003 2.53941 R30 2.05643 0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51065 0.00001 0.00004 -0.00000 0.00003 2.51069 R32 2.79129 -0.00000 0.00000 -0.00000 -0.00000 2.79129 R33 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03992 -0.00000 -0.00000 -0.00000 -0.00000 2.03992 R36 2.78647 0.00000 0.00001 -0.00000 0.00001 2.78648 R37 2.64369 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64225 0.00000 -0.00002 0.00001 -0.00001 2.64224 R39 2.61420 -0.00001 0.00000 -0.00001 -0.00000 2.61419 R40 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R41 2.64199 0.00000 -0.00000 0.00000 0.00000 2.64199 R42 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 -0.00000 -0.00001 2.64015 R44 2.71034 0.00000 0.00001 0.00000 0.00001 2.71035 R45 2.61605 -0.00000 0.00001 -0.00001 0.00000 2.61605 R46 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R47 2.04584 -0.00000 0.00000 -0.00000 -0.00000 2.04584 A1 1.55232 0.00000 -0.00001 0.00001 0.00000 1.55232 A2 1.87100 0.00000 0.00005 -0.00002 0.00003 1.87104 A3 1.79636 0.00000 -0.00003 0.00002 -0.00001 1.79636 A4 1.79509 -0.00001 -0.00000 -0.00002 -0.00002 1.79507 A5 1.90662 0.00000 0.00001 0.00001 0.00002 1.90664 A6 2.09423 -0.00000 0.00003 -0.00003 -0.00000 2.09423 A7 2.28221 0.00000 -0.00004 0.00002 -0.00003 2.28218 A8 1.95567 -0.00000 -0.00000 -0.00000 -0.00000 1.95567 A9 1.99943 0.00001 0.00001 0.00001 0.00002 1.99945 A10 2.15809 -0.00000 -0.00002 0.00001 -0.00001 2.15808 A11 2.12567 -0.00001 0.00001 -0.00002 -0.00001 2.12566 A12 1.92723 -0.00000 0.00001 -0.00002 -0.00001 1.92722 A13 2.21092 -0.00000 -0.00004 0.00001 -0.00003 2.21090 A14 2.14501 0.00000 0.00003 0.00001 0.00004 2.14504 A15 1.93291 0.00000 0.00004 -0.00003 0.00001 1.93292 A16 1.88759 -0.00000 -0.00001 0.00001 -0.00001 1.88758 A17 1.90094 0.00000 -0.00001 0.00000 -0.00001 1.90093 A18 1.95829 0.00000 -0.00001 0.00002 0.00001 1.95830 A19 1.87545 -0.00000 0.00002 -0.00001 0.00000 1.87545 A20 1.90800 0.00000 -0.00002 0.00001 -0.00001 1.90799 A21 1.96968 0.00000 0.00005 -0.00001 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D73 2.73712 -0.00000 0.00005 -0.00005 -0.00000 2.73712 D74 -0.24544 -0.00000 -0.00003 -0.00003 -0.00006 -0.24550 D75 -0.11736 -0.00000 -0.00001 0.00000 -0.00001 -0.11737 D76 2.99917 -0.00000 0.00005 -0.00006 -0.00002 2.99915 D77 1.21656 -0.00000 0.00008 -0.00002 0.00006 1.21662 D78 -1.95010 -0.00000 0.00013 -0.00008 0.00005 -1.95005 D79 -2.71081 -0.00000 0.00002 0.00002 0.00004 -2.71077 D80 0.40572 -0.00000 0.00008 -0.00005 0.00003 0.40575 D81 0.00756 -0.00000 -0.00008 0.00006 -0.00002 0.00755 D82 -3.13562 -0.00000 -0.00003 0.00005 0.00003 -3.13560 D83 -3.13886 -0.00000 -0.00009 -0.00001 -0.00010 -3.13896 D84 0.00114 -0.00000 -0.00004 -0.00002 -0.00006 0.00109 D85 -3.10496 -0.00000 -0.00058 -0.00015 -0.00073 -3.10570 D86 0.03675 -0.00000 -0.00059 -0.00015 -0.00074 0.03602 D87 0.03829 -0.00000 -0.00063 -0.00014 -0.00078 0.03751 D88 -3.10318 -0.00000 -0.00064 -0.00014 -0.00078 -3.10396 D89 -3.13986 -0.00000 -0.00004 -0.00001 -0.00005 -3.13991 D90 0.00419 -0.00000 -0.00008 -0.00002 -0.00010 0.00410 D91 0.00161 -0.00000 -0.00003 -0.00001 -0.00004 0.00156 D92 -3.13752 -0.00000 -0.00007 -0.00002 -0.00010 -3.13762 D93 3.14040 0.00000 0.00003 0.00001 0.00004 3.14043 D94 -0.00074 0.00000 0.00003 0.00001 0.00004 -0.00070 D95 -0.00108 0.00000 0.00003 0.00001 0.00004 -0.00104 D96 3.14097 0.00000 0.00003 0.00001 0.00004 3.14101 D97 -0.00107 0.00000 0.00002 0.00001 0.00002 -0.00105 D98 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D99 3.13810 0.00000 0.00006 0.00002 0.00007 3.13817 D100 -0.00220 0.00000 0.00004 0.00001 0.00005 -0.00215 D101 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D102 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D103 3.14029 0.00000 0.00003 0.00001 0.00004 3.14032 D104 -0.00048 0.00000 0.00002 0.00001 0.00002 -0.00045 D105 0.00055 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D106 3.14158 -0.00000 -0.00001 -0.00001 -0.00001 3.14157 D107 3.14131 -0.00000 -0.00000 -0.00000 -0.00001 3.14130 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D110 3.14114 -0.00000 -0.00001 -0.00000 -0.00001 3.14114 D111 -3.14102 -0.00000 -0.00001 -0.00000 -0.00001 -3.14103 D112 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002477 0.000006 NO RMS Displacement 0.000445 0.000004 NO Predicted change in Energy=-1.119211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683050 5.295299 7.292150 2 9 0 -1.136738 7.905810 3.757365 3 9 0 3.820090 9.714165 3.898176 4 8 0 3.132916 5.686611 4.876409 5 1 0 3.389257 5.429098 3.964853 6 7 0 5.357460 7.367620 0.980686 7 7 0 4.537709 5.974242 2.543355 8 7 0 5.010976 7.104494 3.121978 9 7 0 2.005317 7.549843 8.468386 10 7 0 -0.405291 9.354838 15.458666 11 6 0 4.765628 6.183631 1.260727 12 6 0 5.489334 7.920614 2.171540 13 6 0 4.924905 7.273851 4.562690 14 6 0 3.516276 7.000713 5.052394 15 6 0 2.373398 8.051703 4.906844 16 6 0 1.033402 7.532802 4.540131 17 6 0 0.077747 8.366965 4.097292 18 6 0 0.273454 9.799408 4.214687 19 6 0 1.550427 10.217148 4.189638 20 6 0 2.587132 9.405365 4.366900 21 6 0 3.014898 7.629566 6.283868 22 6 0 2.263950 6.938906 7.351975 23 6 0 1.048937 5.495477 8.873818 24 6 0 1.314068 6.747462 9.348814 25 6 0 0.937908 7.291123 10.666846 26 6 0 0.272932 6.510353 11.618352 27 6 0 -0.074782 7.036157 12.849749 28 6 0 0.241020 8.363892 13.153102 29 6 0 0.906085 9.153121 12.211447 30 6 0 1.248992 8.617390 10.981876 31 6 0 -0.116729 8.912793 14.428957 32 1 0 4.495272 5.456692 0.508445 33 1 0 5.910431 8.890891 2.389035 34 1 0 0.829468 6.476052 4.644969 35 1 0 -0.576284 10.417180 4.498446 36 1 0 3.616393 8.435305 6.691138 37 1 0 0.526027 4.685384 9.359191 38 1 0 0.022969 5.478153 11.401681 39 1 0 -0.589655 6.423672 13.580773 40 1 0 1.150643 10.182435 12.447186 41 1 0 1.764067 9.221996 10.246214 42 1 0 5.255939 8.278814 4.805426 43 1 0 5.586005 6.548964 5.044826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221175 0.000000 3 F 5.967611 5.278268 0.000000 4 O 2.844475 4.940348 4.201231 0.000000 5 H 3.741651 5.163504 4.307187 0.981304 0.000000 6 N 7.591468 7.083375 4.047410 4.790725 4.066564 7 N 5.582213 6.115891 4.041973 2.738489 1.907035 8 N 5.633704 6.232191 2.971713 2.935223 2.479388 9 N 2.563270 5.673882 5.372570 4.200644 5.166687 10 N 9.355907 11.813345 12.313727 11.745593 12.724691 11 C 6.831507 6.636039 4.507200 3.998242 3.126662 12 C 6.899328 6.813214 2.997412 4.226085 3.719402 13 C 4.676991 6.147474 2.759951 2.414328 2.473609 14 C 3.359414 4.913943 2.964345 1.380145 1.915425 15 C 3.709990 3.696436 2.423656 2.484241 2.966036 16 C 3.605838 2.336956 3.596676 2.815930 3.210384 17 C 4.713729 1.342828 3.982427 4.138282 4.428849 18 C 5.634246 2.404890 3.561751 5.052672 5.373104 19 C 5.819602 3.570714 2.342928 4.847855 5.133931 20 C 5.125143 4.060469 1.354712 3.792969 4.076241 21 C 2.870410 4.867813 3.268855 2.402071 3.218701 22 C 1.744267 5.041904 4.695994 2.907194 3.875362 23 C 1.715763 6.063412 7.087569 4.512070 5.438698 24 C 2.544561 6.213897 6.692602 4.943280 5.918744 25 C 3.990880 7.240367 7.745515 6.397005 7.375158 26 C 4.709651 8.107379 9.080080 7.369658 8.334065 27 C 6.083376 9.195406 10.122866 8.699698 9.670759 28 C 6.771002 9.507256 10.014321 9.167035 10.146345 29 C 6.299678 8.786376 8.827042 8.412981 9.383006 30 C 4.983851 7.641440 7.615266 7.029606 7.999035 31 C 8.201187 10.767418 11.271117 10.593376 11.572620 32 H 7.345291 6.947891 5.483815 4.581265 3.629158 33 H 7.405375 7.246054 2.706439 4.916201 4.563281 34 H 3.021646 2.588052 4.470671 2.445947 2.848015 35 H 6.256439 2.677740 4.492511 6.023230 6.394622 36 H 3.736130 5.610672 3.078573 3.329010 4.064665 37 H 2.446090 6.672060 8.121710 5.281445 6.152242 38 H 4.435938 8.103950 9.416183 7.231486 8.163376 39 H 6.781238 9.949641 11.136690 9.495617 10.454034 40 H 7.123338 9.269742 8.968322 9.025436 9.977754 41 H 4.914469 7.228566 6.690818 6.573241 7.515504 42 H 5.277376 6.488751 2.223736 3.351386 3.508839 43 H 4.674954 6.978098 3.801547 2.605698 2.691866 6 7 8 9 10 6 N 0.000000 7 N 2.248427 0.000000 8 N 2.185044 1.355086 0.000000 9 N 8.205834 6.633364 6.149504 0.000000 10 N 15.708922 14.236114 13.659936 7.611376 0.000000 11 C 1.352966 1.319441 2.091038 7.838125 15.439444 12 C 1.319593 2.198227 1.340974 7.205978 14.606550 13 C 3.609245 2.432411 1.453183 4.884119 12.307062 14 C 4.483679 2.896937 2.443645 3.775386 11.367105 15 C 4.978686 3.819185 3.322615 3.615512 10.989095 16 C 5.603071 4.323933 4.244491 4.046739 11.162618 17 C 6.211867 5.294442 5.184768 4.846615 11.414466 18 C 6.497651 5.967338 5.558839 5.114083 11.273216 19 C 5.736784 5.443929 4.775344 5.062522 11.469934 20 C 4.826341 4.347720 3.566350 4.539125 11.488447 21 C 5.803443 4.364687 3.775921 2.407847 9.942392 22 C 7.095557 5.405867 5.046430 1.298656 8.870174 23 C 9.185305 7.243999 7.167312 2.302055 7.769792 24 C 9.314461 7.569941 7.250385 1.377241 6.861843 25 C 10.647064 8.982419 8.576115 2.457545 5.387452 26 C 11.821475 10.041480 9.746304 3.742190 4.826913 27 C 13.057326 11.341274 10.977210 4.877195 3.505989 28 C 13.241534 11.693532 11.178640 5.071684 2.591393 29 C 12.211992 10.805830 10.181623 4.217738 3.507824 30 C 10.884174 9.434540 8.844172 2.833605 4.829298 31 C 14.601722 13.098336 12.546357 6.472180 1.157139 32 H 2.148959 2.100123 3.132373 8.598943 16.208645 33 H 2.146993 3.227231 2.130126 7.348934 14.523045 34 H 5.892756 4.291812 4.494380 4.141759 11.258245 35 H 7.542133 7.050887 6.639731 5.535947 11.012911 36 H 6.064695 4.910169 4.056455 2.556994 9.689634 37 H 10.036756 8.013138 8.054172 3.344691 7.737877 38 H 11.858500 9.954844 9.801973 4.101929 5.627719 39 H 13.965006 12.178524 11.883475 5.842828 3.486001 40 H 12.533998 11.281267 10.551559 4.846840 3.489248 41 H 10.109460 8.807669 8.110546 2.452543 5.647426 42 H 3.933093 3.308153 2.067131 4.951284 12.111931 43 H 4.152067 2.772470 2.082454 5.054092 12.337609 11 12 13 14 15 11 C 0.000000 12 C 2.090560 0.000000 13 C 3.480936 2.540567 0.000000 14 C 4.074953 3.610886 1.516130 0.000000 15 C 4.744115 4.148269 2.689551 1.559466 0.000000 16 C 5.148229 5.061221 3.900175 2.590405 1.483012 17 C 5.898244 5.761340 4.990635 3.821302 2.454543 18 C 6.479147 5.908445 5.304295 4.364670 2.818389 19 C 5.931720 4.986159 4.493247 3.867088 2.425040 20 C 4.977321 3.930250 3.169679 2.667501 1.472964 21 C 5.512507 4.808200 2.595595 1.470838 1.576679 22 C 6.628133 6.180920 3.869494 2.619202 2.688673 23 C 8.499794 8.397556 6.063956 4.791324 4.901568 24 C 8.811829 8.385845 6.018489 4.834572 4.749139 25 C 10.215334 9.658259 7.290896 6.185014 5.984708 26 C 11.294754 10.883104 8.485644 7.339724 7.199448 27 C 12.588161 12.073351 9.681359 8.584620 8.373449 28 C 12.909461 12.179327 9.844904 8.843474 8.523219 29 C 11.984666 11.105178 8.842287 7.918207 7.531490 30 C 10.620295 9.802450 7.518204 6.550801 6.204056 31 C 14.306922 13.515052 11.200331 10.235952 9.879921 32 H 1.080491 3.134479 4.463582 4.897949 5.530131 33 H 3.148478 1.079845 2.882856 4.049473 4.422014 34 H 5.199227 5.469824 4.173232 2.767708 2.221481 35 H 7.545978 6.959818 6.336223 5.359865 3.803011 36 H 5.990004 4.919307 2.755262 2.180266 2.208142 37 H 9.263049 9.314691 7.004050 5.731565 5.879479 38 H 11.217373 11.001921 8.603796 7.405055 7.370928 39 H 13.435781 13.014052 10.604668 9.482874 9.309522 40 H 12.417545 11.381080 9.212502 8.390621 7.930441 41 H 9.948869 8.987300 6.788859 5.914397 5.499976 42 H 4.146697 2.668359 1.085567 2.172778 2.893253 43 H 3.889202 3.185364 1.093146 2.118469 3.549381 16 17 18 19 20 16 C 0.000000 17 C 1.343582 0.000000 18 C 2.412662 1.450508 0.000000 19 C 2.756062 2.366536 1.343799 0.000000 20 C 2.439381 2.729099 2.351924 1.328598 0.000000 21 C 2.641270 3.735201 4.062664 3.636765 2.647869 22 C 3.126248 4.172745 4.689042 4.610462 3.885684 23 C 4.788714 5.657195 6.390047 6.669874 6.161621 24 C 4.880468 5.632918 6.062715 6.221871 5.788316 25 C 6.132224 6.712403 6.954376 7.133795 6.846844 26 C 7.192005 7.749287 8.101367 8.399888 8.143720 27 C 8.397885 8.854367 9.073098 9.367899 9.200960 28 C 8.689180 9.057282 9.053011 9.246231 9.153483 29 C 7.841603 8.194126 8.047738 8.117681 8.026610 30 C 6.535969 6.987992 6.938566 6.984597 6.794810 31 C 10.050674 10.347900 10.260099 10.455831 10.430651 32 H 5.705197 6.392499 7.100645 6.699645 5.841292 33 H 5.500639 6.100233 5.994491 4.900078 3.901403 34 H 1.081342 2.107270 3.396909 3.837045 3.427475 35 H 3.303402 2.189078 1.088217 2.158303 3.323895 36 H 3.480400 4.388021 4.378222 3.701443 2.720749 37 H 5.620370 6.437591 7.258302 7.640294 7.172820 38 H 7.233493 7.855083 8.389807 8.763833 8.454944 39 H 9.251902 9.703516 9.993203 10.351996 10.192052 40 H 8.340013 8.612071 8.287956 8.267293 8.243686 41 H 5.995551 6.433039 6.239763 6.141504 5.939477 42 H 4.296131 5.227132 5.242742 4.226956 2.929838 43 H 4.684959 5.877402 6.283129 5.520218 4.196647 21 22 23 24 25 21 C 0.000000 22 C 1.477087 0.000000 23 C 3.889367 2.423995 0.000000 24 C 3.614529 2.219525 1.365058 0.000000 25 C 4.861988 3.587591 2.540004 1.474541 0.000000 26 C 6.101453 4.727555 3.027313 2.508184 1.398985 27 C 7.280731 5.975336 4.409588 3.777406 2.419838 28 C 7.444461 6.306813 5.214672 4.270466 2.796060 29 C 6.473368 5.510082 4.953638 3.761424 2.419471 30 C 5.115223 4.125970 3.772303 2.483497 1.398214 31 C 8.820217 7.723181 6.625435 5.704708 4.230314 32 H 6.345739 7.349127 9.047552 9.483579 10.918475 33 H 5.014457 6.460484 8.787228 8.611583 9.788125 34 H 2.965247 3.098364 4.346592 4.736524 6.077755 35 H 4.884169 5.320521 6.782948 6.369170 7.079136 36 H 1.084841 2.122503 4.471969 3.900353 4.928457 37 H 4.931561 3.482478 1.079478 2.207551 2.944398 38 H 6.306522 4.853443 2.728187 2.737215 2.159619 39 H 8.227502 6.870694 5.069709 4.651717 3.402483 40 H 6.926693 6.141751 5.894648 4.628785 3.402139 41 H 4.449786 3.720080 4.035074 2.670420 2.141901 42 H 2.762170 4.151177 6.480559 6.206913 7.346916 43 H 3.051806 4.063378 6.029594 6.067385 7.332306 26 27 28 29 30 26 C 0.000000 27 C 1.383370 0.000000 28 C 2.406674 1.398082 0.000000 29 C 2.781522 2.418897 1.397107 0.000000 30 C 2.407778 2.782377 2.407174 1.384354 0.000000 31 C 3.717937 2.453043 1.434254 2.453825 3.719519 32 H 11.931823 13.254731 13.654223 12.786951 11.411447 33 H 11.073782 12.193824 12.177236 11.026877 9.779609 34 H 6.995640 8.273440 8.734903 8.026466 6.702069 35 H 8.165631 9.023695 8.932359 7.955227 6.971782 36 H 6.257923 7.315112 7.290762 6.191513 4.903894 37 H 2.915198 4.251012 5.292108 5.314177 4.314679 38 H 1.083912 2.129280 3.382678 3.865359 3.396200 39 H 2.145382 1.083803 2.153457 3.400321 3.866171 40 H 3.865427 3.400409 2.152401 1.083913 2.146199 41 H 3.385152 3.864926 3.392051 2.145465 1.082613 42 H 8.624023 9.729949 9.738600 8.633353 7.370129 43 H 8.452306 9.653947 9.879623 8.946716 7.637842 31 32 33 34 35 31 C 0.000000 32 H 15.066381 0.000000 33 H 13.464281 4.163295 0.000000 34 H 10.127162 5.620324 6.061095 0.000000 35 H 10.054323 8.139240 6.989753 4.186896 0.000000 36 H 8.604535 6.918834 4.896760 3.973970 5.129743 37 H 6.632243 9.730649 9.760183 5.051976 7.595750 38 H 4.580466 11.775591 11.293218 6.877456 8.509274 39 H 2.671853 14.059775 13.175480 9.047941 9.921539 40 H 2.673132 13.268486 11.202235 8.643785 8.137558 41 H 4.596558 10.791716 8.890288 6.307744 6.320011 42 H 11.039920 5.196830 2.577197 4.782191 6.219460 43 H 11.232576 4.791817 3.555714 4.773871 7.296261 36 37 38 39 40 36 H 0.000000 37 H 5.543534 0.000000 38 H 6.621681 2.247958 0.000000 39 H 8.318928 4.699802 2.453111 0.000000 40 H 6.501113 6.335884 4.949242 4.294409 0.000000 41 H 4.085163 4.785436 4.287527 4.948728 2.478510 42 H 2.503700 7.484757 8.873458 10.706037 8.881088 43 H 3.185592 6.905798 8.514905 10.536454 9.363198 41 42 43 41 H 0.000000 42 H 6.533371 0.000000 43 H 6.986182 1.777255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186703 0.0636896 0.0615284 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4081051230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000465 -0.000326 0.000216 Rot= 1.000000 0.000006 -0.000003 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2399 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3323 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062383 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003394 0.000003307 -0.000002072 2 9 0.000013777 0.000010176 0.000003541 3 9 0.000013215 0.000000817 -0.000006226 4 8 -0.000002660 0.000004615 0.000010083 5 1 0.000002936 -0.000002675 -0.000013241 6 7 -0.000010451 0.000004718 0.000015791 7 7 -0.000004366 -0.000006847 -0.000002179 8 7 -0.000003709 0.000006866 0.000014963 9 7 -0.000000829 0.000000389 -0.000004207 10 7 -0.000004030 0.000007253 0.000011280 11 6 0.000011250 0.000002844 -0.000003934 12 6 0.000011928 -0.000005577 -0.000025551 13 6 0.000004110 -0.000001094 -0.000005311 14 6 -0.000014764 -0.000004193 0.000008265 15 6 0.000012420 0.000001978 -0.000012653 16 6 0.000004450 -0.000003002 0.000001032 17 6 -0.000019077 -0.000009204 -0.000003738 18 6 0.000006450 0.000004731 -0.000001102 19 6 0.000003401 0.000000413 0.000004918 20 6 -0.000017358 -0.000005248 0.000006986 21 6 0.000002217 0.000003780 0.000004437 22 6 0.000002919 0.000001632 0.000002322 23 6 0.000000743 -0.000006271 0.000001183 24 6 -0.000002979 0.000000035 0.000000747 25 6 -0.000001485 -0.000006131 -0.000001818 26 6 -0.000003836 0.000001376 0.000004516 27 6 0.000000678 -0.000003636 -0.000005613 28 6 0.000000233 0.000006194 -0.000000309 29 6 0.000000394 -0.000006859 -0.000006042 30 6 0.000003713 0.000010563 0.000005914 31 6 0.000003664 -0.000009750 -0.000009707 32 1 -0.000001140 -0.000000471 0.000001837 33 1 0.000000213 -0.000001420 0.000001158 34 1 -0.000000240 0.000001119 0.000000230 35 1 -0.000001589 -0.000000663 -0.000001115 36 1 -0.000001555 -0.000001602 0.000002318 37 1 -0.000000236 0.000002157 0.000002194 38 1 -0.000002100 0.000001168 -0.000001069 39 1 -0.000001406 0.000000129 0.000000114 40 1 0.000000617 0.000001121 0.000000615 41 1 -0.000000742 -0.000001594 0.000000422 42 1 0.000001274 -0.000000574 0.000000062 43 1 -0.000002657 -0.000000569 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025551 RMS 0.000006355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016052 RMS 0.000002965 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -1.18D-08 DEPred=-1.12D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.88D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00396 0.00774 0.01078 0.01183 Eigenvalues --- 0.01452 0.01520 0.01673 0.01746 0.01803 Eigenvalues --- 0.01867 0.01876 0.02024 0.02086 0.02116 Eigenvalues --- 0.02119 0.02171 0.02177 0.02206 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02301 0.02392 Eigenvalues --- 0.02428 0.02508 0.02522 0.02543 0.02569 Eigenvalues --- 0.02649 0.02928 0.03223 0.04285 0.04842 Eigenvalues --- 0.05301 0.05391 0.05736 0.06064 0.06635 Eigenvalues --- 0.08367 0.09159 0.09249 0.11234 0.13039 Eigenvalues --- 0.13440 0.15780 0.15930 0.15983 0.15988 Eigenvalues --- 0.16000 0.16001 0.16010 0.16060 0.16173 Eigenvalues --- 0.16644 0.17505 0.17791 0.20326 0.21101 Eigenvalues --- 0.22047 0.22727 0.22970 0.23128 0.23429 Eigenvalues --- 0.23926 0.24191 0.24434 0.24617 0.24940 Eigenvalues --- 0.24997 0.25061 0.25794 0.25958 0.27329 Eigenvalues --- 0.28998 0.30305 0.30881 0.31067 0.32564 Eigenvalues --- 0.33239 0.33276 0.34347 0.34731 0.34992 Eigenvalues --- 0.35120 0.35308 0.35356 0.35423 0.35458 Eigenvalues --- 0.35475 0.35492 0.35668 0.35805 0.35857 Eigenvalues --- 0.35968 0.36056 0.36433 0.37598 0.40470 Eigenvalues --- 0.42187 0.42741 0.45971 0.46054 0.46434 Eigenvalues --- 0.47058 0.48028 0.48197 0.49301 0.49728 Eigenvalues --- 0.50403 0.51697 0.52497 0.52705 0.54761 Eigenvalues --- 0.55264 0.56095 0.58674 0.59442 0.60914 Eigenvalues --- 0.64859 0.66401 1.38187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.85664872D-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: 1.85129 -0.85129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044275 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00002 0.00001 -0.00001 3.29617 R2 3.24232 0.00000 0.00000 0.00000 0.00001 3.24233 R3 2.53758 -0.00002 0.00003 -0.00003 0.00001 2.53758 R4 2.56003 0.00001 -0.00002 0.00002 0.00000 2.56004 R5 1.85440 0.00001 0.00001 0.00001 0.00002 1.85442 R6 2.60810 -0.00000 -0.00003 0.00001 -0.00002 2.60807 R7 2.55674 -0.00000 -0.00001 -0.00000 -0.00002 2.55672 R8 2.49367 -0.00001 0.00001 -0.00002 -0.00001 2.49366 R9 2.56074 0.00001 -0.00001 0.00001 -0.00000 2.56074 R10 2.49338 0.00000 0.00001 -0.00000 0.00001 2.49339 R11 2.53407 0.00001 -0.00001 0.00001 0.00001 2.53408 R12 2.74612 -0.00000 0.00000 -0.00000 0.00000 2.74612 R13 2.45410 -0.00000 0.00001 -0.00000 0.00000 2.45411 R14 2.60261 0.00000 -0.00001 0.00001 -0.00000 2.60261 R15 2.18668 0.00001 -0.00001 0.00000 -0.00000 2.18667 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86507 0.00001 -0.00001 0.00002 0.00001 2.86508 R19 2.05142 0.00000 -0.00000 0.00000 -0.00000 2.05142 R20 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R21 2.94696 -0.00001 0.00010 -0.00006 0.00005 2.94701 R22 2.77948 0.00000 -0.00001 0.00001 -0.00000 2.77948 R23 2.80249 0.00000 -0.00001 0.00000 -0.00001 2.80248 R24 2.78350 -0.00001 -0.00002 -0.00000 -0.00002 2.78348 R25 2.97949 0.00000 -0.00001 0.00001 0.00000 2.97949 R26 2.53900 0.00000 0.00000 0.00000 0.00001 2.53901 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74106 0.00000 -0.00004 0.00002 -0.00002 2.74104 R29 2.53941 -0.00000 0.00002 -0.00001 0.00001 2.53943 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51069 -0.00000 0.00003 -0.00002 0.00001 2.51070 R32 2.79129 0.00000 -0.00000 0.00000 0.00000 2.79129 R33 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 -0.00000 0.00000 2.57959 R35 2.03992 -0.00000 -0.00000 0.00000 -0.00000 2.03992 R36 2.78648 -0.00000 0.00000 -0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 0.00000 2.64370 R38 2.64224 0.00001 -0.00001 0.00001 0.00000 2.64224 R39 2.61419 -0.00001 -0.00000 -0.00000 -0.00001 2.61418 R40 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R41 2.64199 0.00000 0.00000 0.00000 0.00000 2.64199 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 0.00000 -0.00000 2.64015 R44 2.71035 0.00000 0.00001 -0.00000 0.00000 2.71035 R45 2.61605 -0.00001 0.00000 -0.00001 -0.00000 2.61605 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04584 -0.00000 -0.00000 -0.00000 -0.00000 2.04584 A1 1.55232 0.00000 0.00000 0.00001 0.00001 1.55233 A2 1.87104 -0.00000 0.00003 -0.00001 0.00001 1.87105 A3 1.79636 0.00000 -0.00001 0.00001 -0.00000 1.79635 A4 1.79507 -0.00000 -0.00002 0.00001 -0.00001 1.79505 A5 1.90664 -0.00000 0.00002 -0.00002 0.00000 1.90664 A6 2.09423 -0.00000 -0.00000 -0.00001 -0.00001 2.09422 A7 2.28218 0.00001 -0.00002 0.00003 0.00000 2.28219 A8 1.95567 0.00000 -0.00000 0.00001 0.00000 1.95567 A9 1.99945 0.00000 0.00002 -0.00000 0.00001 1.99946 A10 2.15808 0.00000 -0.00001 0.00001 0.00000 2.15808 A11 2.12566 -0.00000 -0.00001 -0.00000 -0.00001 2.12564 A12 1.92722 0.00000 -0.00001 0.00001 -0.00000 1.92722 A13 2.21090 0.00000 -0.00002 0.00001 -0.00001 2.21089 A14 2.14504 -0.00000 0.00003 -0.00002 0.00001 2.14506 A15 1.93292 0.00000 0.00001 0.00002 0.00002 1.93294 A16 1.88758 -0.00000 -0.00001 -0.00000 -0.00001 1.88757 A17 1.90093 0.00000 -0.00001 0.00000 -0.00000 1.90092 A18 1.95830 0.00000 0.00001 -0.00000 0.00000 1.95830 A19 1.87545 -0.00000 0.00000 -0.00001 -0.00001 1.87544 A20 1.90799 0.00000 -0.00001 0.00000 -0.00000 1.90799 A21 1.96971 0.00000 0.00003 -0.00001 0.00002 1.96974 A22 2.01111 0.00000 0.00000 -0.00001 -0.00001 2.01110 A23 2.00332 0.00000 -0.00002 0.00003 0.00001 2.00333 A24 2.12862 -0.00000 0.00001 -0.00002 -0.00001 2.12861 A25 2.10612 -0.00000 -0.00002 0.00001 -0.00001 2.10610 A26 2.03696 -0.00000 -0.00004 0.00001 -0.00003 2.03693 A27 2.14984 0.00000 -0.00000 -0.00000 -0.00000 2.14984 A28 1.94124 0.00000 0.00001 -0.00000 0.00001 1.94125 A29 2.08279 -0.00000 0.00001 -0.00001 0.00000 2.08279 A30 2.10269 -0.00000 0.00001 0.00000 0.00001 2.10270 A31 2.10244 -0.00000 -0.00002 0.00000 -0.00001 2.10242 A32 2.08102 0.00000 0.00001 -0.00000 0.00001 2.08103 A33 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A34 2.11007 0.00001 -0.00003 0.00002 -0.00001 2.11007 A35 2.07334 -0.00000 -0.00001 -0.00000 -0.00001 2.07333 A36 2.08343 -0.00000 0.00004 -0.00002 0.00002 2.08345 A37 2.01939 0.00000 0.00003 -0.00000 0.00002 2.01941 A38 2.06732 -0.00000 0.00001 -0.00002 -0.00001 2.06731 A39 2.17780 0.00000 -0.00003 0.00002 -0.00001 2.17779 A40 2.15205 -0.00000 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2.12168 A59 2.08790 0.00000 0.00000 -0.00000 0.00000 2.08790 A60 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A61 2.10920 -0.00000 -0.00000 0.00000 -0.00000 2.10920 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.07365 0.00000 -0.00000 0.00000 0.00000 2.07365 A64 2.09131 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 -0.00000 0.00000 -0.00000 0.00000 2.10019 A66 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A67 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A68 2.09454 -0.00000 0.00000 -0.00000 0.00000 2.09454 A69 2.09683 0.00000 -0.00000 0.00000 0.00000 2.09684 A70 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09992 -0.00000 -0.00000 0.00000 -0.00000 2.09992 A73 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A74 2.07428 -0.00000 0.00000 -0.00000 0.00000 2.07428 A75 2.10050 0.00000 -0.00000 0.00001 0.00000 2.10050 A76 3.14093 0.00000 -0.00001 0.00002 0.00002 3.14094 A77 3.14206 -0.00000 -0.00001 -0.00002 -0.00003 3.14203 D1 0.01116 -0.00000 0.00001 -0.00012 -0.00011 0.01106 D2 3.12903 -0.00000 0.00000 -0.00006 -0.00006 3.12897 D3 -0.01010 0.00000 0.00000 0.00011 0.00012 -0.00998 D4 3.13593 0.00000 0.00007 0.00006 0.00012 3.13606 D5 -0.80465 0.00000 0.00020 -0.00002 0.00018 -0.80447 D6 1.75178 -0.00000 0.00025 -0.00008 0.00017 1.75195 D7 2.97318 0.00000 0.00022 -0.00006 0.00016 2.97334 D8 -0.00870 0.00000 -0.00011 0.00024 0.00013 -0.00857 D9 3.13353 0.00000 -0.00001 0.00002 0.00002 3.13354 D10 0.00889 -0.00000 0.00011 -0.00023 -0.00012 0.00877 D11 -3.12599 -0.00000 -0.00001 -0.00004 -0.00005 -3.12605 D12 0.00102 -0.00000 0.00001 0.00000 0.00001 0.00103 D13 3.12702 0.00000 -0.00020 0.00008 -0.00012 3.12690 D14 0.00487 -0.00000 0.00007 -0.00015 -0.00009 0.00478 D15 -3.13735 0.00000 -0.00004 0.00006 0.00003 -3.13732 D16 -0.00659 0.00000 -0.00008 0.00015 0.00007 -0.00651 D17 3.12860 -0.00000 0.00004 -0.00003 0.00001 3.12861 D18 -3.13034 0.00000 0.00015 0.00006 0.00022 -3.13013 D19 0.00484 -0.00000 0.00027 -0.00012 0.00015 0.00500 D20 -0.88343 0.00000 -0.00002 -0.00009 -0.00011 -0.88354 D21 -3.03590 -0.00000 -0.00003 -0.00010 -0.00012 -3.03603 D22 1.17540 -0.00000 -0.00001 -0.00010 -0.00011 1.17529 D23 2.23872 0.00000 -0.00027 0.00000 -0.00026 2.23846 D24 0.08625 -0.00000 -0.00028 0.00000 -0.00028 0.08597 D25 -1.98563 -0.00000 -0.00027 -0.00000 -0.00027 -1.98590 D26 -0.00895 0.00000 -0.00002 0.00008 0.00006 -0.00888 D27 -3.12829 0.00000 -0.00001 0.00004 0.00002 -3.12826 D28 0.00088 0.00000 0.00002 0.00001 0.00003 0.00091 D29 -3.13930 -0.00000 -0.00001 -0.00003 -0.00004 -3.13934 D30 1.14168 -0.00000 -0.00003 -0.00005 -0.00008 1.14160 D31 -1.37017 0.00000 -0.00010 0.00002 -0.00007 -1.37025 D32 -2.67786 -0.00000 -0.00005 0.00001 -0.00005 -2.67790 D33 -3.03039 -0.00000 -0.00003 -0.00004 -0.00007 -3.03047 D34 0.74093 0.00000 -0.00009 0.00003 -0.00006 0.74087 D35 -0.56675 0.00000 -0.00005 0.00001 -0.00004 -0.56679 D36 -0.93262 -0.00000 -0.00003 -0.00005 -0.00008 -0.93270 D37 2.83871 0.00000 -0.00009 0.00002 -0.00007 2.83863 D38 1.53102 -0.00000 -0.00005 0.00000 -0.00005 1.53098 D39 -0.04613 0.00000 -0.00006 0.00006 0.00000 -0.04613 D40 -2.56649 0.00000 -0.00002 0.00005 0.00003 -2.56646 D41 2.45207 0.00000 0.00002 -0.00001 0.00000 2.45207 D42 -0.06828 -0.00000 0.00005 -0.00002 0.00003 -0.06825 D43 0.09750 -0.00000 0.00003 0.00001 0.00004 0.09753 D44 2.66533 -0.00000 -0.00000 0.00002 0.00001 2.66534 D45 -2.35405 -0.00000 0.00003 -0.00003 -0.00000 -2.35405 D46 0.21378 -0.00000 -0.00000 -0.00002 -0.00002 0.21375 D47 -2.87398 -0.00000 0.00010 -0.00004 0.00006 -2.87391 D48 0.28100 0.00000 0.00009 -0.00002 0.00007 0.28107 D49 -0.28229 0.00000 0.00006 -0.00003 0.00003 -0.28226 D50 2.87268 0.00000 0.00005 -0.00001 0.00004 2.87272 D51 2.29013 -0.00000 0.00013 -0.00005 0.00008 2.29022 D52 -0.83808 -0.00000 0.00012 -0.00003 0.00009 -0.83799 D53 0.07548 0.00000 -0.00013 0.00008 -0.00005 0.07542 D54 3.06395 0.00000 -0.00009 0.00004 -0.00005 3.06389 D55 -2.47441 0.00000 -0.00008 0.00007 -0.00002 -2.47443 D56 0.51406 0.00000 -0.00004 0.00003 -0.00002 0.51404 D57 1.24373 0.00000 -0.00015 0.00009 -0.00006 1.24367 D58 -2.05099 0.00000 -0.00011 0.00005 -0.00006 -2.05105 D59 -0.20041 0.00000 -0.00007 0.00002 -0.00004 -0.20046 D60 -2.55746 -0.00000 -0.00006 0.00002 -0.00004 -2.55750 D61 2.31889 -0.00000 0.00001 0.00000 0.00001 2.31890 D62 -0.03816 -0.00000 0.00002 -0.00000 0.00001 -0.03815 D63 3.13655 0.00000 -0.00001 0.00001 0.00000 3.13655 D64 -0.20061 0.00000 -0.00000 0.00001 0.00001 -0.20060 D65 -0.01856 -0.00000 0.00000 -0.00001 -0.00001 -0.01857 D66 2.92747 -0.00000 0.00001 -0.00001 -0.00000 2.92746 D67 -2.83401 -0.00000 -0.00008 0.00002 -0.00006 -2.83407 D68 0.50405 -0.00000 -0.00011 0.00002 -0.00009 0.50397 D69 0.49901 -0.00000 -0.00009 0.00002 -0.00006 0.49895 D70 -2.44611 -0.00000 -0.00012 0.00003 -0.00009 -2.44620 D71 -0.27174 0.00000 0.00012 -0.00003 0.00008 -0.27166 D72 2.65933 0.00000 0.00015 -0.00004 0.00011 2.65944 D73 2.73712 -0.00000 -0.00000 -0.00004 -0.00004 2.73708 D74 -0.24550 -0.00000 -0.00005 0.00001 -0.00004 -0.24554 D75 -0.11737 0.00000 -0.00001 -0.00008 -0.00008 -0.11745 D76 2.99915 0.00000 -0.00001 -0.00002 -0.00004 2.99911 D77 1.21662 -0.00000 0.00005 -0.00011 -0.00006 1.21656 D78 -1.95005 -0.00000 0.00004 -0.00005 -0.00001 -1.95006 D79 -2.71077 -0.00000 0.00003 -0.00010 -0.00006 -2.71083 D80 0.40575 -0.00000 0.00003 -0.00004 -0.00002 0.40573 D81 0.00755 -0.00000 -0.00001 -0.00009 -0.00011 0.00744 D82 -3.13560 -0.00000 0.00002 -0.00005 -0.00003 -3.13562 D83 -3.13896 -0.00000 -0.00009 -0.00003 -0.00011 -3.13907 D84 0.00109 -0.00000 -0.00005 0.00001 -0.00004 0.00105 D85 -3.10570 -0.00000 -0.00063 -0.00008 -0.00070 -3.10640 D86 0.03602 -0.00000 -0.00063 -0.00008 -0.00071 0.03531 D87 0.03751 -0.00000 -0.00066 -0.00012 -0.00079 0.03672 D88 -3.10396 -0.00000 -0.00066 -0.00013 -0.00079 -3.10475 D89 -3.13991 -0.00000 -0.00004 -0.00001 -0.00005 -3.13995 D90 0.00410 -0.00000 -0.00008 -0.00001 -0.00010 0.00400 D91 0.00156 -0.00000 -0.00004 -0.00000 -0.00004 0.00152 D92 -3.13762 -0.00000 -0.00008 -0.00001 -0.00009 -3.13771 D93 3.14043 0.00000 0.00003 0.00001 0.00004 3.14047 D94 -0.00070 0.00000 0.00003 0.00001 0.00004 -0.00066 D95 -0.00104 0.00000 0.00003 0.00000 0.00004 -0.00100 D96 3.14101 0.00000 0.00003 0.00000 0.00004 3.14105 D97 -0.00105 0.00000 0.00002 0.00000 0.00002 -0.00103 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13817 0.00000 0.00006 0.00001 0.00007 3.13824 D100 -0.00215 0.00000 0.00004 0.00001 0.00005 -0.00211 D101 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D102 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D103 3.14032 0.00000 0.00003 0.00000 0.00003 3.14035 D104 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D105 0.00053 -0.00000 -0.00002 -0.00000 -0.00002 0.00051 D106 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D107 3.14130 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 D110 3.14114 -0.00000 -0.00001 -0.00000 -0.00001 3.14113 D111 -3.14103 -0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D112 0.00009 -0.00000 -0.00001 -0.00000 -0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002505 0.000006 NO RMS Displacement 0.000443 0.000004 NO Predicted change in Energy=-6.654418D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683046 5.295351 7.292159 2 9 0 -1.136763 7.905443 3.757169 3 9 0 3.819902 9.714218 3.898144 4 8 0 3.132996 5.686666 4.876443 5 1 0 3.389519 5.429088 3.964944 6 7 0 5.357257 7.367742 0.980706 7 7 0 4.538063 5.974169 2.543501 8 7 0 5.011058 7.104578 3.122040 9 7 0 2.005229 7.549911 8.468370 10 7 0 -0.405028 9.354771 15.458801 11 6 0 4.765861 6.183569 1.260849 12 6 0 5.489136 7.920788 2.171532 13 6 0 4.924885 7.274036 4.562736 14 6 0 3.516265 7.000784 5.052412 15 6 0 2.373295 8.051702 4.906808 16 6 0 1.033366 7.532658 4.540072 17 6 0 0.077672 8.366720 4.097116 18 6 0 0.273246 9.799181 4.214384 19 6 0 1.550186 10.217054 4.189435 20 6 0 2.586940 9.405345 4.366811 21 6 0 3.014810 7.629646 6.283849 22 6 0 2.263901 6.938966 7.351972 23 6 0 1.049045 5.495466 8.873883 24 6 0 1.314051 6.747500 9.348825 25 6 0 0.937909 7.291149 10.666868 26 6 0 0.272268 6.510597 11.618089 27 6 0 -0.075372 7.036371 12.849515 28 6 0 0.241157 8.363861 13.153185 29 6 0 0.906858 9.152878 12.211805 30 6 0 1.249692 8.617182 10.982201 31 6 0 -0.116515 8.912730 14.429078 32 1 0 4.495637 5.456527 0.508619 33 1 0 5.909992 8.891187 2.388944 34 1 0 0.829502 6.475904 4.644994 35 1 0 -0.576586 10.416907 4.497962 36 1 0 3.616243 8.435440 6.691103 37 1 0 0.526296 4.685305 9.359314 38 1 0 0.021678 5.478606 11.401147 39 1 0 -0.590768 6.424058 13.580316 40 1 0 1.151968 10.182007 12.447784 41 1 0 1.765251 9.221628 10.246747 42 1 0 5.255808 8.279050 4.805407 43 1 0 5.586038 6.549257 5.044961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221117 0.000000 3 F 5.967568 5.278264 0.000000 4 O 2.844498 4.940303 4.201199 0.000000 5 H 3.741697 5.163597 4.307206 0.981316 0.000000 6 N 7.591381 7.083091 4.047327 4.790628 4.066454 7 N 5.582264 6.116083 4.042125 2.738519 1.907031 8 N 5.633725 6.232213 2.971769 2.935220 2.479343 9 N 2.563262 5.673970 5.372543 4.200652 5.166720 10 N 9.355906 11.813728 12.313733 11.745591 12.724713 11 C 6.831499 6.636071 4.507288 3.998210 3.126610 12 C 6.899280 6.813004 2.997319 4.226019 3.719312 13 C 4.677014 6.147455 2.759919 2.414337 2.473568 14 C 3.359414 4.913933 2.964330 1.380132 1.915432 15 C 3.709961 3.696427 2.423640 2.484243 2.966129 16 C 3.605774 2.336957 3.596673 2.815897 3.210488 17 C 4.713685 1.342831 3.982414 4.138241 4.428936 18 C 5.634245 2.404873 3.561740 5.052649 5.373182 19 C 5.819596 3.570728 2.342927 4.847853 5.134019 20 C 5.125108 4.060460 1.354713 3.792950 4.076303 21 C 2.870404 4.867827 3.268822 2.402068 3.218724 22 C 1.744259 5.041945 4.695965 2.907202 3.875398 23 C 1.715766 6.063540 7.087559 4.512088 5.438741 24 C 2.544557 6.214012 6.692580 4.943292 5.918780 25 C 3.990877 7.240550 7.745499 6.397014 7.375191 26 C 4.709649 8.107098 9.080002 7.369696 8.334120 27 C 6.083370 9.195249 10.122799 8.699725 9.670803 28 C 6.770999 9.507573 10.014323 9.167037 10.146372 29 C 6.299674 8.787113 8.827110 8.412957 9.383013 30 C 4.983850 7.642175 7.615335 7.029583 7.999044 31 C 8.201187 10.767785 11.271128 10.593378 11.572646 32 H 7.345275 6.947964 5.483924 4.581227 3.629109 33 H 7.405310 7.245722 2.706204 4.916127 4.563188 34 H 3.021543 2.588053 4.470677 2.445925 2.848153 35 H 6.256501 2.677690 4.492512 6.023240 6.394719 36 H 3.736132 5.610699 3.078533 3.329005 4.064665 37 H 2.446090 6.672263 8.121710 5.281453 6.152275 38 H 4.435934 8.103205 9.416048 7.231553 8.163451 39 H 6.781234 9.949213 11.136589 9.495661 10.454092 40 H 7.123337 9.270806 8.968447 9.025396 9.977748 41 H 4.914468 7.229707 6.690964 6.573192 7.515495 42 H 5.277407 6.488710 2.223658 3.351392 3.508803 43 H 4.674989 6.978088 3.801499 2.605739 2.691823 6 7 8 9 10 6 N 0.000000 7 N 2.248433 0.000000 8 N 2.185045 1.355085 0.000000 9 N 8.205753 6.633421 6.149518 0.000000 10 N 15.708833 14.236136 13.659905 7.611372 0.000000 11 C 1.352958 1.319446 2.091032 7.838134 15.439445 12 C 1.319591 2.198232 1.340978 7.205923 14.606471 13 C 3.609247 2.432405 1.453185 4.884104 12.306976 14 C 4.483603 2.897005 2.443668 3.775386 11.367090 15 C 4.978565 3.819370 3.322685 3.615521 10.989159 16 C 5.602885 4.324128 4.244538 4.046768 11.162782 17 C 6.211601 5.294630 5.184792 4.846701 11.414776 18 C 6.497364 5.967514 5.558863 5.114232 11.273618 19 C 5.736577 5.444132 4.775402 5.062607 11.470178 20 C 4.826198 4.347908 3.566417 4.539142 11.488545 21 C 5.803359 4.364757 3.775942 2.407850 9.942388 22 C 7.095472 5.405926 5.046446 1.298657 8.870173 23 C 9.185225 7.244042 7.167320 2.302058 7.769794 24 C 9.314378 7.569989 7.250394 1.377241 6.861844 25 C 10.646982 8.982462 8.576116 2.457544 5.387452 26 C 11.821410 10.041559 9.746373 3.742200 4.826916 27 C 13.057255 11.341340 10.977258 4.877198 3.505998 28 C 13.241450 11.693564 11.178623 5.071682 2.591393 29 C 12.211894 10.805829 10.181542 4.217728 3.507818 30 C 10.884075 9.434540 8.844092 2.833593 4.829294 31 C 14.601640 13.098365 12.546335 6.472180 1.157138 32 H 2.148952 2.100119 3.132363 8.598955 16.208663 33 H 2.146983 3.227238 2.130137 7.348851 14.522932 34 H 5.892618 4.292020 4.494444 4.141742 11.258346 35 H 7.541816 7.051062 6.639763 5.536205 11.013517 36 H 6.064630 4.910214 4.056465 2.556992 9.689599 37 H 10.036669 8.013161 8.054164 3.344696 7.737895 38 H 11.858450 9.954959 9.802108 4.101946 5.627724 39 H 13.964946 12.178612 11.883564 5.842837 3.486012 40 H 12.533892 11.281239 10.551429 4.846826 3.489237 41 H 10.109348 8.807637 8.110402 2.452520 5.647419 42 H 3.933080 3.308149 2.067127 4.951283 12.111855 43 H 4.152159 2.772414 2.082452 5.054031 12.337416 11 12 13 14 15 11 C 0.000000 12 C 2.090550 0.000000 13 C 3.480929 2.540575 0.000000 14 C 4.074958 3.610830 1.516133 0.000000 15 C 4.744187 4.148173 2.689566 1.559491 0.000000 16 C 5.148288 5.061079 3.900169 2.590400 1.483007 17 C 5.898277 5.761135 4.990614 3.821295 2.454530 18 C 6.479167 5.908224 5.304286 4.364686 2.818392 19 C 5.931794 4.985990 4.493250 3.867116 2.425052 20 C 4.977403 3.930127 3.169677 2.667509 1.472953 21 C 5.512518 4.808139 2.595588 1.470838 1.576679 22 C 6.628138 6.180863 3.869489 2.619201 2.688676 23 C 8.499794 8.397506 6.063946 4.791326 4.901598 24 C 8.811831 8.385790 6.018472 4.834570 4.749154 25 C 10.215339 9.658200 7.290864 6.185010 5.984736 26 C 11.294767 10.883097 8.485735 7.339750 7.199348 27 C 12.588169 12.073329 9.681413 8.584635 8.373379 28 C 12.909465 12.179257 9.844839 8.843464 8.523274 29 C 11.984663 11.105062 8.842106 7.918171 7.531667 30 C 10.620292 9.802333 7.518019 6.550763 6.204245 31 C 14.306928 13.514981 11.200256 10.235942 9.879988 32 H 1.080490 3.134470 4.463570 4.897953 5.530220 33 H 3.148464 1.079843 2.882877 4.049396 4.421832 34 H 5.199309 5.469725 4.173241 2.767704 2.221482 35 H 7.545979 6.959589 6.336246 5.359920 3.803044 36 H 5.990009 4.919259 2.755240 2.180262 2.208140 37 H 9.263037 9.314630 7.004019 5.731559 5.879528 38 H 11.217393 11.001961 8.604004 7.405107 7.370710 39 H 13.435795 13.014061 10.604793 9.482905 9.309385 40 H 12.417538 11.380927 9.212230 8.390567 7.930710 41 H 9.948861 8.987135 6.788548 5.914332 5.500309 42 H 4.146684 2.668350 1.085566 2.172783 2.893242 43 H 3.889206 3.185448 1.093146 2.118464 3.549387 16 17 18 19 20 16 C 0.000000 17 C 1.343585 0.000000 18 C 2.412671 1.450498 0.000000 19 C 2.756090 2.366549 1.343807 0.000000 20 C 2.439379 2.729084 2.351918 1.328605 0.000000 21 C 2.641266 3.735219 4.062726 3.636808 2.647870 22 C 3.126254 4.172788 4.689136 4.610519 3.885687 23 C 4.788769 5.657311 6.390208 6.669976 6.161653 24 C 4.880508 5.633024 6.062881 6.221967 5.788338 25 C 6.132297 6.712563 6.954606 7.133928 6.846886 26 C 7.191815 7.749070 8.101212 8.399750 8.143605 27 C 8.397764 8.854250 9.073046 9.367827 9.200882 28 C 8.689316 9.057545 9.053361 9.246442 9.153566 29 C 7.841977 8.194740 8.048473 8.118174 8.026852 30 C 6.536361 6.988616 6.939303 6.985095 6.795059 31 C 10.050834 10.348202 10.260492 10.456072 10.430751 32 H 5.705283 6.392570 7.100698 6.699754 5.841398 33 H 5.500403 6.099907 5.994129 4.899755 3.901152 34 H 1.081341 2.107274 3.396912 3.837072 3.427477 35 H 3.303424 2.189063 1.088218 2.158307 3.323907 36 H 3.480403 4.388049 4.378305 3.701497 2.720756 37 H 5.620465 6.437764 7.258517 7.640435 7.172874 38 H 7.233049 7.854502 8.389292 8.763448 8.454687 39 H 9.251639 9.703187 9.992931 10.351770 10.191888 40 H 8.340565 8.612958 8.289005 8.268019 8.244058 41 H 5.996200 6.434031 6.240918 6.142325 5.939914 42 H 4.296105 5.227088 5.242712 4.226927 2.929806 43 H 4.684956 5.877386 6.283121 5.520213 4.196631 21 22 23 24 25 21 C 0.000000 22 C 1.477088 0.000000 23 C 3.889374 2.424001 0.000000 24 C 3.614532 2.219526 1.365059 0.000000 25 C 4.861990 3.587593 2.540004 1.474542 0.000000 26 C 6.101469 4.727564 3.027299 2.508185 1.398986 27 C 7.280740 5.975339 4.409575 3.777403 2.419835 28 C 7.444461 6.306814 5.214672 4.270466 2.796060 29 C 6.473357 5.510077 4.953645 3.761423 2.419469 30 C 5.115210 4.125965 3.772316 2.483499 1.398215 31 C 8.820219 7.723183 6.625437 5.704710 4.230315 32 H 6.345753 7.349133 9.047550 9.483583 10.918483 33 H 5.014364 6.460401 8.787158 8.611504 9.788041 34 H 2.965222 3.098332 4.346603 4.736516 6.077774 35 H 4.884296 5.320697 6.783210 6.369453 7.079510 36 H 1.084841 2.122501 4.471967 3.900349 4.928446 37 H 4.931565 3.482482 1.079477 2.207559 2.944409 38 H 6.306549 4.853456 2.728156 2.737215 2.159620 39 H 8.227519 6.870702 5.069692 4.651717 3.402482 40 H 6.926675 6.141744 5.894661 4.628786 3.402138 41 H 4.449760 3.720070 4.035095 2.670422 2.141902 42 H 2.762171 4.151183 6.480563 6.206911 7.346898 43 H 3.051769 4.063344 6.029546 6.067324 7.332212 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406673 1.398084 0.000000 29 C 2.781520 2.418896 1.397105 0.000000 30 C 2.407781 2.782377 2.407174 1.384352 0.000000 31 C 3.717937 2.453046 1.434255 2.453827 3.719521 32 H 11.931816 13.254726 13.654239 12.786982 11.411477 33 H 11.073764 12.193788 12.177136 11.026714 9.779445 34 H 6.995411 8.273276 8.734979 8.026755 6.702375 35 H 8.165538 9.023729 8.932894 7.956239 6.972780 36 H 6.257986 7.315153 7.290737 6.191416 4.903786 37 H 2.915182 4.251002 5.292121 5.314202 4.314709 38 H 1.083911 2.129276 3.382677 3.865357 3.396202 39 H 2.145380 1.083804 2.153457 3.400319 3.866172 40 H 3.865426 3.400409 2.152399 1.083915 2.146197 41 H 3.385154 3.864925 3.392051 2.145464 1.082612 42 H 8.624137 9.730026 9.738548 8.633172 7.369944 43 H 8.452435 9.654010 9.879466 8.946352 7.637475 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464178 4.163280 0.000000 34 H 10.127259 5.620433 6.060918 0.000000 35 H 10.054913 8.139267 6.989383 4.186909 0.000000 36 H 8.604508 6.918841 4.896688 3.973949 5.129902 37 H 6.632257 9.730635 9.760107 5.052029 7.596075 38 H 4.580466 11.775567 11.293262 6.876976 8.508743 39 H 2.671854 14.059762 13.175485 9.047643 9.921301 40 H 2.673133 13.268532 11.202021 8.644231 8.138965 41 H 4.596559 10.791762 8.890058 6.308270 6.321505 42 H 11.039857 5.196815 2.577200 4.782181 6.219467 43 H 11.232398 4.791809 3.555841 4.773886 7.296290 36 37 38 39 40 36 H 0.000000 37 H 5.543522 0.000000 38 H 6.621804 2.247899 0.000000 39 H 8.319006 4.699782 2.453109 0.000000 40 H 6.500964 6.335917 4.949241 4.294408 0.000000 41 H 4.084957 4.785475 4.287528 4.948728 2.478509 42 H 2.503693 7.484742 8.873691 10.706189 8.880804 43 H 3.185523 6.905719 8.515251 10.536645 9.362673 41 42 43 41 H 0.000000 42 H 6.533041 0.000000 43 H 6.985596 1.777251 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186644 0.0636887 0.0615285 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4045895624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000303 -0.000253 0.000165 Rot= 1.000000 0.000005 -0.000004 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1768 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2237 2145. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062383 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004361 -0.000004196 0.000002741 2 9 0.000015217 0.000010038 0.000003502 3 9 0.000013255 0.000003157 -0.000005762 4 8 0.000002192 -0.000003684 0.000000607 5 1 -0.000000790 -0.000000196 -0.000004566 6 7 0.000010641 -0.000002646 0.000016862 7 7 0.000001949 -0.000005595 -0.000006524 8 7 -0.000002431 0.000009495 0.000018263 9 7 0.000003068 -0.000000688 -0.000002740 10 7 -0.000004243 0.000007804 0.000015228 11 6 -0.000010314 -0.000000019 -0.000004458 12 6 -0.000001218 0.000000956 -0.000022842 13 6 0.000009930 -0.000003796 -0.000004490 14 6 -0.000016366 0.000006771 0.000006251 15 6 0.000014868 -0.000005655 -0.000012599 16 6 0.000002483 0.000002705 0.000001553 17 6 -0.000021210 -0.000014561 -0.000005538 18 6 0.000009760 0.000010260 0.000001683 19 6 0.000003559 -0.000004340 0.000002028 20 6 -0.000020851 -0.000000922 0.000006262 21 6 0.000001103 0.000003131 0.000003262 22 6 -0.000003628 0.000005878 0.000000886 23 6 -0.000005279 -0.000001270 -0.000006021 24 6 0.000000643 -0.000001866 0.000003893 25 6 -0.000000534 -0.000005110 -0.000001597 26 6 -0.000002677 0.000001041 0.000001317 27 6 -0.000000212 -0.000001888 -0.000001729 28 6 0.000000061 0.000003652 0.000001109 29 6 0.000000689 -0.000003359 -0.000004526 30 6 0.000002477 0.000007195 0.000004749 31 6 0.000003566 -0.000009909 -0.000015620 32 1 -0.000000125 -0.000001194 0.000000857 33 1 -0.000001023 -0.000000597 0.000002862 34 1 -0.000000196 0.000000861 -0.000000287 35 1 -0.000001206 -0.000001085 -0.000000230 36 1 -0.000001740 -0.000001424 0.000002569 37 1 -0.000001278 0.000002730 0.000001697 38 1 -0.000002088 0.000001264 -0.000000689 39 1 -0.000001089 0.000000350 -0.000000331 40 1 0.000000462 0.000000243 0.000000523 41 1 -0.000000340 -0.000001404 0.000000079 42 1 0.000000597 -0.000001099 0.000001332 43 1 -0.000002045 -0.000001027 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022842 RMS 0.000006588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017591 RMS 0.000002937 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -6.59D-09 DEPred=-6.65D-09 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.73D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00340 0.00720 0.01073 0.01183 Eigenvalues --- 0.01452 0.01515 0.01697 0.01746 0.01803 Eigenvalues --- 0.01863 0.01881 0.02045 0.02080 0.02119 Eigenvalues --- 0.02120 0.02171 0.02176 0.02206 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02302 0.02394 Eigenvalues --- 0.02449 0.02513 0.02543 0.02554 0.02563 Eigenvalues --- 0.02691 0.02999 0.04302 0.04516 0.05068 Eigenvalues --- 0.05483 0.05741 0.05773 0.06502 0.06783 Eigenvalues --- 0.08322 0.09138 0.09253 0.11186 0.12992 Eigenvalues --- 0.13681 0.15730 0.15927 0.15971 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16045 0.16196 Eigenvalues --- 0.16579 0.17397 0.17782 0.20334 0.21138 Eigenvalues --- 0.22034 0.22750 0.22943 0.23256 0.23471 Eigenvalues --- 0.23907 0.24215 0.24377 0.24624 0.24945 Eigenvalues --- 0.24998 0.25079 0.25756 0.25890 0.27563 Eigenvalues --- 0.28919 0.30385 0.30664 0.31110 0.32620 Eigenvalues --- 0.33247 0.33513 0.34371 0.34755 0.34989 Eigenvalues --- 0.35130 0.35310 0.35357 0.35426 0.35448 Eigenvalues --- 0.35474 0.35482 0.35652 0.35811 0.35959 Eigenvalues --- 0.35995 0.36106 0.36690 0.37908 0.40589 Eigenvalues --- 0.42178 0.42739 0.45814 0.46042 0.46149 Eigenvalues --- 0.47049 0.47992 0.48180 0.49184 0.49662 Eigenvalues --- 0.50468 0.51297 0.51904 0.52594 0.53735 Eigenvalues --- 0.54841 0.56298 0.58128 0.58831 0.62370 Eigenvalues --- 0.64780 0.66107 1.38004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.08616699D-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: 1.88944 -0.88944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048926 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 0.00000 -0.00001 0.00001 -0.00001 3.29617 R2 3.24233 -0.00000 0.00001 -0.00000 0.00000 3.24233 R3 2.53758 -0.00002 0.00001 -0.00002 -0.00001 2.53757 R4 2.56004 0.00001 0.00000 0.00001 0.00002 2.56005 R5 1.85442 0.00000 0.00002 0.00000 0.00002 1.85444 R6 2.60807 0.00000 -0.00002 0.00001 -0.00001 2.60806 R7 2.55672 0.00000 -0.00001 -0.00000 -0.00001 2.55671 R8 2.49366 -0.00001 -0.00000 -0.00001 -0.00001 2.49365 R9 2.56074 0.00001 -0.00000 0.00001 0.00001 2.56075 R10 2.49339 -0.00000 0.00001 -0.00000 0.00001 2.49340 R11 2.53408 0.00001 0.00001 0.00001 0.00002 2.53410 R12 2.74612 -0.00000 0.00000 -0.00000 0.00000 2.74612 R13 2.45411 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60261 0.00000 -0.00000 0.00000 -0.00000 2.60261 R15 2.18667 0.00002 -0.00000 0.00000 0.00000 2.18668 R16 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R18 2.86508 0.00000 0.00001 0.00001 0.00002 2.86509 R19 2.05142 0.00000 -0.00000 -0.00000 -0.00000 2.05142 R20 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94701 -0.00001 0.00004 -0.00002 0.00002 2.94703 R22 2.77948 0.00000 -0.00000 0.00000 0.00000 2.77948 R23 2.80248 0.00000 -0.00001 0.00000 -0.00000 2.80247 R24 2.78348 -0.00000 -0.00002 0.00000 -0.00002 2.78346 R25 2.97949 0.00000 0.00000 0.00001 0.00001 2.97950 R26 2.53901 0.00000 0.00000 0.00000 0.00001 2.53901 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74104 0.00001 -0.00002 0.00001 -0.00001 2.74104 R29 2.53943 -0.00000 0.00001 -0.00001 0.00001 2.53943 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05644 R31 2.51070 -0.00001 0.00001 -0.00001 0.00000 2.51070 R32 2.79129 0.00000 0.00000 -0.00000 0.00000 2.79129 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03992 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64224 0.00000 0.00000 0.00001 0.00001 2.64225 R39 2.61418 -0.00000 -0.00001 -0.00000 -0.00001 2.61417 R40 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R41 2.64199 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 -0.00000 0.00000 -0.00000 2.64014 R44 2.71035 -0.00000 0.00000 -0.00000 0.00000 2.71035 R45 2.61605 -0.00000 -0.00000 -0.00000 -0.00001 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04584 -0.00000 -0.00000 -0.00000 -0.00000 2.04584 A1 1.55233 -0.00000 0.00001 -0.00000 0.00000 1.55233 A2 1.87105 -0.00000 0.00001 0.00000 0.00002 1.87107 A3 1.79635 0.00001 -0.00000 0.00001 0.00000 1.79636 A4 1.79505 0.00000 -0.00001 0.00001 0.00000 1.79505 A5 1.90664 -0.00001 0.00000 -0.00001 -0.00001 1.90663 A6 2.09422 -0.00000 -0.00001 -0.00001 -0.00001 2.09421 A7 2.28219 0.00001 0.00000 0.00002 0.00002 2.28221 A8 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A9 1.99946 -0.00000 0.00001 -0.00001 0.00000 1.99946 A10 2.15808 0.00000 0.00000 0.00001 0.00001 2.15809 A11 2.12564 0.00000 -0.00001 0.00000 -0.00001 2.12563 A12 1.92722 -0.00000 -0.00000 0.00000 0.00000 1.92723 A13 2.21089 0.00000 -0.00001 0.00001 -0.00000 2.21088 A14 2.14506 -0.00000 0.00001 -0.00001 -0.00000 2.14506 A15 1.93294 -0.00001 0.00002 -0.00001 0.00001 1.93295 A16 1.88757 0.00000 -0.00001 0.00001 0.00000 1.88758 A17 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A18 1.95830 0.00000 0.00000 0.00001 0.00001 1.95831 A19 1.87544 -0.00000 -0.00001 -0.00001 -0.00002 1.87542 A20 1.90799 -0.00000 -0.00000 0.00000 -0.00000 1.90798 A21 1.96974 -0.00000 0.00002 -0.00002 0.00000 1.96974 A22 2.01110 0.00000 -0.00001 0.00000 -0.00001 2.01109 A23 2.00333 0.00000 0.00001 0.00001 0.00002 2.00335 A24 2.12861 -0.00000 -0.00001 0.00002 0.00000 2.12861 A25 2.10610 -0.00000 -0.00001 0.00000 -0.00001 2.10609 A26 2.03693 -0.00000 -0.00002 0.00000 -0.00002 2.03691 A27 2.14984 0.00000 -0.00000 0.00003 0.00003 2.14987 A28 1.94125 -0.00000 0.00001 -0.00001 0.00000 1.94125 A29 2.08279 -0.00000 0.00000 -0.00001 -0.00001 2.08277 A30 2.10270 -0.00000 0.00001 -0.00001 -0.00000 2.10270 A31 2.10242 0.00000 -0.00001 0.00001 -0.00001 2.10242 A32 2.08103 -0.00000 0.00001 -0.00000 0.00001 2.08104 A33 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A34 2.11007 0.00001 -0.00001 0.00001 0.00001 2.11007 A35 2.07333 -0.00000 -0.00001 -0.00000 -0.00002 2.07331 A36 2.08345 -0.00000 0.00002 -0.00001 0.00001 2.08346 A37 2.01941 0.00000 0.00002 -0.00000 0.00001 2.01943 A38 2.06731 -0.00000 -0.00001 -0.00001 -0.00002 2.06729 A39 2.17779 0.00000 -0.00001 0.00001 0.00001 2.17780 A40 2.15202 0.00000 -0.00003 0.00001 -0.00002 2.15200 A41 2.05824 0.00000 -0.00001 0.00001 0.00000 2.05824 A42 2.12318 -0.00000 -0.00001 -0.00000 -0.00002 2.12317 A43 2.09119 0.00000 0.00002 -0.00000 0.00002 2.09121 A44 2.18808 0.00000 -0.00000 0.00000 -0.00000 2.18808 A45 2.02959 0.00000 -0.00000 0.00001 0.00001 2.02960 A46 2.15303 0.00000 0.00000 0.00000 0.00001 2.15303 A47 1.93329 0.00000 -0.00000 0.00001 0.00001 1.93330 A48 1.93659 -0.00000 -0.00000 -0.00001 -0.00001 1.93658 A49 1.98936 -0.00000 -0.00000 0.00000 0.00000 1.98936 A50 2.19581 0.00000 0.00000 -0.00000 0.00000 2.19581 A51 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93477 -0.00000 -0.00001 0.00000 -0.00001 1.93476 A53 2.10130 0.00000 -0.00000 0.00001 0.00001 2.10130 A54 2.24711 -0.00000 0.00001 -0.00001 -0.00000 2.24711 A55 1.99257 -0.00000 0.00000 -0.00000 0.00000 1.99258 A56 2.07676 -0.00000 -0.00000 -0.00000 -0.00000 2.07676 A57 2.21385 0.00000 -0.00000 0.00000 0.00000 2.21385 A58 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12168 A59 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A60 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A61 2.10920 0.00000 -0.00000 0.00000 0.00000 2.10920 A62 2.10033 -0.00000 -0.00000 0.00000 0.00000 2.10033 A63 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A64 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A66 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A67 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A70 2.09203 0.00000 0.00000 0.00000 0.00001 2.09203 A71 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A72 2.09992 -0.00000 -0.00000 0.00000 -0.00000 2.09992 A73 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A74 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A75 2.10050 0.00000 0.00000 0.00000 0.00001 2.10051 A76 3.14094 0.00000 0.00001 0.00001 0.00003 3.14097 A77 3.14203 -0.00000 -0.00002 0.00001 -0.00001 3.14201 D1 0.01106 0.00000 -0.00009 0.00014 0.00004 0.01110 D2 3.12897 0.00000 -0.00005 0.00009 0.00003 3.12901 D3 -0.00998 -0.00000 0.00010 -0.00014 -0.00003 -0.01002 D4 3.13606 -0.00000 0.00011 -0.00004 0.00006 3.13612 D5 -0.80447 -0.00000 0.00016 -0.00003 0.00013 -0.80434 D6 1.75195 -0.00000 0.00015 -0.00003 0.00013 1.75208 D7 2.97334 0.00000 0.00014 -0.00002 0.00013 2.97347 D8 -0.00857 -0.00001 0.00012 -0.00021 -0.00009 -0.00866 D9 3.13354 -0.00000 0.00001 -0.00003 -0.00001 3.13353 D10 0.00877 0.00000 -0.00011 0.00021 0.00010 0.00888 D11 -3.12605 0.00000 -0.00005 0.00005 0.00001 -3.12604 D12 0.00103 -0.00000 0.00001 0.00002 0.00003 0.00106 D13 3.12690 0.00000 -0.00010 0.00004 -0.00007 3.12683 D14 0.00478 0.00000 -0.00008 0.00012 0.00004 0.00482 D15 -3.13732 -0.00000 0.00002 -0.00006 -0.00004 -3.13736 D16 -0.00651 -0.00000 0.00007 -0.00015 -0.00009 -0.00660 D17 3.12861 0.00000 0.00001 -0.00000 0.00001 3.12862 D18 -3.13013 -0.00000 0.00019 -0.00017 0.00002 -3.13010 D19 0.00500 -0.00000 0.00014 -0.00002 0.00011 0.00511 D20 -0.88354 0.00000 -0.00010 0.00004 -0.00006 -0.88360 D21 -3.03603 0.00000 -0.00011 0.00002 -0.00009 -3.03611 D22 1.17529 -0.00000 -0.00010 0.00002 -0.00008 1.17521 D23 2.23846 0.00000 -0.00024 0.00006 -0.00018 2.23828 D24 0.08597 0.00000 -0.00025 0.00004 -0.00020 0.08576 D25 -1.98590 -0.00000 -0.00024 0.00004 -0.00020 -1.98610 D26 -0.00888 -0.00000 0.00006 -0.00010 -0.00004 -0.00892 D27 -3.12826 -0.00000 0.00002 -0.00005 -0.00003 -3.12830 D28 0.00091 -0.00000 0.00003 -0.00001 0.00001 0.00092 D29 -3.13934 0.00000 -0.00004 0.00003 -0.00001 -3.13935 D30 1.14160 -0.00000 -0.00007 0.00003 -0.00004 1.14157 D31 -1.37025 0.00000 -0.00006 0.00004 -0.00003 -1.37027 D32 -2.67790 -0.00000 -0.00004 0.00002 -0.00002 -2.67793 D33 -3.03047 -0.00000 -0.00006 0.00005 -0.00002 -3.03048 D34 0.74087 0.00000 -0.00006 0.00005 -0.00001 0.74086 D35 -0.56679 -0.00000 -0.00003 0.00003 -0.00000 -0.56679 D36 -0.93270 -0.00000 -0.00007 0.00004 -0.00003 -0.93273 D37 2.83863 0.00000 -0.00006 0.00005 -0.00002 2.83862 D38 1.53098 -0.00000 -0.00004 0.00003 -0.00001 1.53096 D39 -0.04613 0.00000 0.00000 0.00003 0.00003 -0.04610 D40 -2.56646 0.00000 0.00003 -0.00002 0.00000 -2.56645 D41 2.45207 -0.00000 0.00000 0.00002 0.00002 2.45210 D42 -0.06825 -0.00000 0.00003 -0.00003 -0.00000 -0.06825 D43 0.09753 -0.00000 0.00003 -0.00000 0.00003 0.09756 D44 2.66534 -0.00000 0.00001 -0.00000 0.00001 2.66535 D45 -2.35405 0.00000 -0.00000 0.00002 0.00002 -2.35404 D46 0.21375 0.00000 -0.00002 0.00002 0.00000 0.21376 D47 -2.87391 -0.00000 0.00006 -0.00006 -0.00001 -2.87392 D48 0.28107 -0.00000 0.00006 -0.00005 0.00001 0.28108 D49 -0.28226 0.00000 0.00003 -0.00001 0.00002 -0.28224 D50 2.87272 0.00000 0.00004 0.00001 0.00005 2.87277 D51 2.29022 -0.00000 0.00007 -0.00006 0.00001 2.29023 D52 -0.83799 -0.00000 0.00008 -0.00005 0.00003 -0.83796 D53 0.07542 0.00000 -0.00005 0.00005 0.00001 0.07543 D54 3.06389 0.00000 -0.00005 0.00006 0.00002 3.06391 D55 -2.47443 0.00000 -0.00001 0.00000 -0.00001 -2.47444 D56 0.51404 0.00000 -0.00001 0.00001 0.00000 0.51404 D57 1.24367 0.00000 -0.00005 0.00006 0.00001 1.24368 D58 -2.05105 0.00000 -0.00005 0.00007 0.00002 -2.05103 D59 -0.20046 0.00000 -0.00004 0.00002 -0.00002 -0.20048 D60 -2.55750 0.00000 -0.00004 0.00002 -0.00001 -2.55752 D61 2.31890 -0.00000 0.00001 -0.00004 -0.00004 2.31886 D62 -0.03815 -0.00000 0.00001 -0.00004 -0.00003 -0.03818 D63 3.13655 0.00000 0.00000 0.00001 0.00001 3.13657 D64 -0.20060 -0.00000 0.00001 -0.00001 -0.00000 -0.20060 D65 -0.01857 -0.00000 -0.00001 -0.00000 -0.00001 -0.01858 D66 2.92746 -0.00000 -0.00000 -0.00002 -0.00002 2.92744 D67 -2.83407 0.00000 -0.00005 0.00000 -0.00005 -2.83412 D68 0.50397 -0.00000 -0.00008 0.00001 -0.00007 0.50390 D69 0.49895 0.00000 -0.00006 0.00002 -0.00004 0.49891 D70 -2.44620 -0.00000 -0.00008 0.00002 -0.00006 -2.44625 D71 -0.27166 -0.00000 0.00007 -0.00001 0.00006 -0.27160 D72 2.65944 -0.00000 0.00010 -0.00002 0.00008 2.65952 D73 2.73708 -0.00000 -0.00004 0.00000 -0.00003 2.73705 D74 -0.24554 -0.00000 -0.00004 -0.00001 -0.00004 -0.24558 D75 -0.11745 0.00000 -0.00007 0.00001 -0.00006 -0.11752 D76 2.99911 0.00000 -0.00003 -0.00004 -0.00007 2.99904 D77 1.21656 -0.00000 -0.00005 -0.00000 -0.00005 1.21651 D78 -1.95006 -0.00000 -0.00001 -0.00005 -0.00006 -1.95012 D79 -2.71083 0.00000 -0.00005 0.00000 -0.00005 -2.71089 D80 0.40573 -0.00000 -0.00001 -0.00005 -0.00006 0.40567 D81 0.00744 0.00000 -0.00010 0.00011 0.00002 0.00746 D82 -3.13562 0.00000 -0.00003 0.00007 0.00005 -3.13558 D83 -3.13907 0.00000 -0.00010 0.00001 -0.00009 -3.13916 D84 0.00105 -0.00000 -0.00003 -0.00003 -0.00006 0.00099 D85 -3.10640 -0.00000 -0.00063 -0.00013 -0.00075 -3.10715 D86 0.03531 -0.00000 -0.00063 -0.00013 -0.00076 0.03456 D87 0.03672 -0.00000 -0.00070 -0.00008 -0.00078 0.03594 D88 -3.10475 -0.00000 -0.00070 -0.00008 -0.00078 -3.10553 D89 -3.13995 -0.00000 -0.00004 -0.00000 -0.00005 -3.14000 D90 0.00400 -0.00000 -0.00009 -0.00001 -0.00010 0.00390 D91 0.00152 -0.00000 -0.00004 -0.00001 -0.00004 0.00148 D92 -3.13771 -0.00000 -0.00008 -0.00001 -0.00010 -3.13781 D93 3.14047 0.00000 0.00003 0.00000 0.00004 3.14051 D94 -0.00066 0.00000 0.00004 0.00000 0.00004 -0.00062 D95 -0.00100 0.00000 0.00003 0.00000 0.00004 -0.00097 D96 3.14105 0.00000 0.00003 0.00000 0.00004 3.14109 D97 -0.00103 0.00000 0.00002 0.00000 0.00002 -0.00101 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00001 -3.14138 D99 3.13824 0.00000 0.00006 0.00001 0.00007 3.13831 D100 -0.00211 0.00000 0.00004 0.00001 0.00005 -0.00206 D101 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D102 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D103 3.14035 0.00000 0.00003 0.00001 0.00004 3.14039 D104 -0.00043 0.00000 0.00002 0.00000 0.00002 -0.00041 D105 0.00051 -0.00000 -0.00001 -0.00000 -0.00002 0.00049 D106 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 D107 3.14129 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 D108 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D110 3.14113 0.00000 -0.00001 0.00000 -0.00001 3.14112 D111 -3.14104 -0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D112 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002819 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-5.595657D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683130 5.295376 7.292187 2 9 0 -1.136833 7.904979 3.757090 3 9 0 3.819616 9.714341 3.898065 4 8 0 3.133128 5.686717 4.876470 5 1 0 3.389803 5.429085 3.965016 6 7 0 5.357271 7.367805 0.980728 7 7 0 4.538346 5.974177 2.543611 8 7 0 5.011138 7.104708 3.122085 9 7 0 2.005205 7.549967 8.468362 10 7 0 -0.404766 9.354743 15.458907 11 6 0 4.766069 6.183560 1.260939 12 6 0 5.489002 7.920973 2.171506 13 6 0 4.924887 7.274237 4.562768 14 6 0 3.516272 7.000866 5.052417 15 6 0 2.373195 8.051674 4.906748 16 6 0 1.033333 7.532456 4.540022 17 6 0 0.077549 8.366394 4.097017 18 6 0 0.272950 9.798879 4.214223 19 6 0 1.549839 10.216919 4.189321 20 6 0 2.586678 9.405323 4.366725 21 6 0 3.014736 7.629734 6.283819 22 6 0 2.263886 6.939024 7.351966 23 6 0 1.049091 5.495491 8.873899 24 6 0 1.314055 6.747541 9.348826 25 6 0 0.937922 7.291184 10.666874 26 6 0 0.271517 6.510887 11.617772 27 6 0 -0.076053 7.036635 12.849223 28 6 0 0.241293 8.363853 13.153245 29 6 0 0.907727 9.152622 12.212177 30 6 0 1.250495 8.616955 10.982546 31 6 0 -0.116310 8.912693 14.429171 32 1 0 4.495993 5.456410 0.508763 33 1 0 5.909677 8.891464 2.388848 34 1 0 0.829581 6.475688 4.645006 35 1 0 -0.576985 10.416508 4.497711 36 1 0 3.616082 8.435600 6.691056 37 1 0 0.526434 4.685296 9.359369 38 1 0 0.020225 5.479131 11.400533 39 1 0 -0.592048 6.424523 13.579770 40 1 0 1.153460 10.181542 12.448425 41 1 0 1.766613 9.221211 10.247330 42 1 0 5.255718 8.279289 4.805403 43 1 0 5.586078 6.549540 5.045062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221028 0.000000 3 F 5.967570 5.278262 0.000000 4 O 2.844527 4.940270 4.201226 0.000000 5 H 3.741749 5.163692 4.307278 0.981329 0.000000 6 N 7.591363 7.083087 4.047403 4.790582 4.066391 7 N 5.582294 6.116223 4.042270 2.738522 1.907004 8 N 5.633744 6.232272 2.971878 2.935215 2.479309 9 N 2.563259 5.674022 5.372543 4.200666 5.166757 10 N 9.355911 11.813986 12.313723 11.745598 12.724743 11 C 6.831496 6.636136 4.507396 3.998176 3.126559 12 C 6.899261 6.812931 2.997336 4.225977 3.719250 13 C 4.677030 6.147472 2.759994 2.414339 2.473536 14 C 3.359417 4.913927 2.964370 1.380125 1.915446 15 C 3.709945 3.696421 2.423642 2.484237 2.966197 16 C 3.605715 2.336959 3.596679 2.815864 3.210569 17 C 4.713614 1.342824 3.982413 4.138209 4.429022 18 C 5.634183 2.404852 3.561733 5.052630 5.373265 19 C 5.819548 3.570728 2.342926 4.847856 5.134115 20 C 5.125075 4.060446 1.354721 3.792951 4.076377 21 C 2.870402 4.867817 3.268830 2.402075 3.218755 22 C 1.744256 5.041934 4.695968 2.907220 3.875440 23 C 1.715769 6.063467 7.087554 4.512118 5.438794 24 C 2.544555 6.214019 6.692573 4.943313 5.918823 25 C 3.990877 7.240613 7.745491 6.397032 7.375232 26 C 4.709650 8.106619 9.079923 7.369750 8.334188 27 C 6.083367 9.194899 10.122726 8.699765 9.670859 28 C 6.771000 9.507761 10.014319 9.167048 10.146405 29 C 6.299674 8.787795 8.827179 8.412936 9.383022 30 C 4.983855 7.642870 7.615413 7.029564 7.999056 31 C 8.201189 10.768021 11.271129 10.593387 11.572679 32 H 7.345269 6.948082 5.484053 4.581191 3.629061 33 H 7.405288 7.245588 2.706145 4.916086 4.563129 34 H 3.021465 2.588059 4.470694 2.445891 2.848246 35 H 6.256453 2.677634 4.492517 6.023231 6.394807 36 H 3.736131 5.610697 3.078539 3.329012 4.064681 37 H 2.446095 6.672207 8.121711 5.281485 6.152329 38 H 4.435935 8.102206 9.415912 7.231642 8.163546 39 H 6.781232 9.948547 11.136477 9.495722 10.454164 40 H 7.123339 9.271866 8.968575 9.025356 9.977741 41 H 4.914471 7.230884 6.691127 6.573139 7.515481 42 H 5.277425 6.488742 2.223742 3.351398 3.508782 43 H 4.674987 6.978081 3.801573 2.605734 2.691754 6 7 8 9 10 6 N 0.000000 7 N 2.248431 0.000000 8 N 2.185049 1.355089 0.000000 9 N 8.205741 6.633444 6.149517 0.000000 10 N 15.708808 14.236132 13.659862 7.611366 0.000000 11 C 1.352950 1.319449 2.091037 7.838136 15.439437 12 C 1.319583 2.198233 1.340987 7.205892 14.606410 13 C 3.609255 2.432400 1.453185 4.884079 12.306890 14 C 4.483589 2.897038 2.443683 3.775383 11.367071 15 C 4.978556 3.819462 3.322726 3.615552 10.989227 16 C 5.602867 4.324235 4.244579 4.046813 11.162925 17 C 6.211594 5.294760 5.184848 4.846758 11.414990 18 C 6.497379 5.967654 5.558935 5.114295 11.273840 19 C 5.736642 5.444300 4.775505 5.062626 11.470283 20 C 4.826245 4.348047 3.566506 4.539150 11.488594 21 C 5.803349 4.364793 3.775955 2.407850 9.942378 22 C 7.095460 5.405957 5.046457 1.298656 8.870169 23 C 9.185212 7.244072 7.167339 2.302061 7.769804 24 C 9.314364 7.570013 7.250399 1.377241 6.861846 25 C 10.646969 8.982481 8.576112 2.457543 5.387454 26 C 11.821417 10.041627 9.746452 3.742211 4.826923 27 C 13.057253 11.341390 10.977311 4.877201 3.506012 28 C 13.241432 11.693569 11.178597 5.071679 2.591396 29 C 12.211857 10.805788 10.181439 4.217714 3.507812 30 C 10.884041 9.434504 8.843991 2.833580 4.829288 31 C 14.601622 13.098367 12.546303 6.472178 1.157139 32 H 2.148949 2.100115 3.132366 8.598966 16.208678 33 H 2.146973 3.227239 2.130143 7.348810 14.522853 34 H 5.892604 4.292123 4.494483 4.141765 11.258464 35 H 7.541827 7.051200 6.639841 5.536319 11.013846 36 H 6.064632 4.910242 4.056477 2.556968 9.689544 37 H 10.036656 8.013189 8.054181 3.344697 7.737909 38 H 11.858477 9.955076 9.802265 4.101967 5.627734 39 H 13.964958 12.178693 11.883666 5.842846 3.486031 40 H 12.533843 11.281167 10.551266 4.846810 3.489221 41 H 10.109296 8.807555 8.110219 2.452492 5.647410 42 H 3.933098 3.308152 2.067128 4.951263 12.111764 43 H 4.152194 2.772371 2.082452 5.053958 12.337242 11 12 13 14 15 11 C 0.000000 12 C 2.090543 0.000000 13 C 3.480930 2.540596 0.000000 14 C 4.074958 3.610804 1.516141 0.000000 15 C 4.744220 4.148119 2.689584 1.559500 0.000000 16 C 5.148323 5.061008 3.900178 2.590391 1.483005 17 C 5.898333 5.761061 4.990634 3.821292 2.454527 18 C 6.479239 5.908166 5.304322 4.364698 2.818395 19 C 5.931909 4.985976 4.493305 3.867142 2.425058 20 C 4.977490 3.930110 3.169729 2.667532 1.472945 21 C 5.512523 4.808112 2.595588 1.470839 1.576684 22 C 6.628140 6.180838 3.869485 2.619202 2.688685 23 C 8.499795 8.397490 6.063957 4.791332 4.901592 24 C 8.811832 8.385765 6.018460 4.834570 4.749168 25 C 10.215339 9.658170 7.290836 6.185007 5.984765 26 C 11.294783 10.883126 8.485849 7.339782 7.199230 27 C 12.588177 12.073340 9.681487 8.584653 8.373293 28 C 12.909462 12.179211 9.844776 8.843452 8.523331 29 C 11.984646 11.104959 8.841909 7.918126 7.531864 30 C 10.620278 9.802233 7.517819 6.550719 6.204460 31 C 14.306925 13.514932 11.200183 10.235929 9.880057 32 H 1.080490 3.134463 4.463565 4.897958 5.530275 33 H 3.148454 1.079841 2.882909 4.049364 4.421739 34 H 5.199345 5.469668 4.173246 2.767690 2.221483 35 H 7.546043 6.959535 6.336300 5.359950 3.803066 36 H 5.990018 4.919248 2.755239 2.180266 2.208149 37 H 9.263037 9.314616 7.004026 5.731565 5.879529 38 H 11.217424 11.002048 8.604251 7.405174 7.370460 39 H 13.435813 13.014109 10.604948 9.482944 9.309221 40 H 12.417514 11.380781 9.211931 8.390502 7.931014 41 H 9.948834 8.986976 6.788200 5.914251 5.500689 42 H 4.146693 2.668376 1.085564 2.172798 2.893271 43 H 3.889208 3.185526 1.093145 2.118454 3.549388 16 17 18 19 20 16 C 0.000000 17 C 1.343588 0.000000 18 C 2.412675 1.450494 0.000000 19 C 2.756104 2.366559 1.343810 0.000000 20 C 2.439373 2.729075 2.351911 1.328607 0.000000 21 C 2.641259 3.735216 4.062735 3.636808 2.647867 22 C 3.126252 4.172786 4.689140 4.610508 3.885677 23 C 4.788733 5.657258 6.390158 6.669925 6.161621 24 C 4.880522 5.633039 6.062896 6.221950 5.788324 25 C 6.132343 6.712625 6.954670 7.133937 6.846887 26 C 7.191558 7.748695 8.100829 8.399444 8.143427 27 C 8.397583 8.853980 9.072763 9.367584 9.200738 28 C 8.689428 9.057708 9.053531 9.246517 9.153601 29 C 7.842364 8.195313 8.049090 8.118574 8.027069 30 C 6.536774 6.989213 6.939938 6.985514 6.795292 31 C 10.050970 10.348402 10.260702 10.456174 10.430802 32 H 5.705351 6.392670 7.100814 6.699909 5.841513 33 H 5.500290 6.099776 5.994005 4.899666 3.901073 34 H 1.081340 2.107276 3.396912 3.837086 3.427476 35 H 3.303433 2.189049 1.088219 2.158314 3.323916 36 H 3.480403 4.388057 4.378329 3.701505 2.720762 37 H 5.620443 6.437727 7.258479 7.640393 7.172848 38 H 7.232506 7.853719 8.388513 8.762872 8.454355 39 H 9.251293 9.702671 9.992396 10.351352 10.191647 40 H 8.341159 8.613847 8.289983 8.268686 8.244423 41 H 5.996913 6.435060 6.242044 6.143118 5.940364 42 H 4.296129 5.227125 5.242769 4.226998 2.929874 43 H 4.684942 5.877384 6.283139 5.520253 4.196670 21 22 23 24 25 21 C 0.000000 22 C 1.477089 0.000000 23 C 3.889378 2.424004 0.000000 24 C 3.614532 2.219526 1.365061 0.000000 25 C 4.861989 3.587592 2.540006 1.474542 0.000000 26 C 6.101484 4.727572 3.027291 2.508188 1.398987 27 C 7.280746 5.975340 4.409567 3.777401 2.419832 28 C 7.444456 6.306811 5.214675 4.270467 2.796060 29 C 6.473337 5.510067 4.953654 3.761422 2.419467 30 C 5.115191 4.125958 3.772333 2.483504 1.398220 31 C 8.820214 7.723182 6.625441 5.704711 4.230316 32 H 6.345766 7.349141 9.047550 9.483589 10.918493 33 H 5.014325 6.460368 8.787139 8.611472 9.788001 34 H 2.965204 3.098313 4.346550 4.736511 6.077801 35 H 4.884337 5.320734 6.783181 6.369510 7.079630 36 H 1.084841 2.122493 4.471966 3.900335 4.928424 37 H 4.931568 3.482485 1.079476 2.207559 2.944410 38 H 6.306579 4.853473 2.728133 2.737218 2.159621 39 H 8.227534 6.870708 5.069681 4.651716 3.402481 40 H 6.926647 6.141732 5.894676 4.628787 3.402139 41 H 4.449723 3.720054 4.035113 2.670424 2.141903 42 H 2.762180 4.151186 6.480578 6.206903 7.346874 43 H 3.051744 4.063307 6.029533 6.067270 7.332132 26 27 28 29 30 26 C 0.000000 27 C 1.383361 0.000000 28 C 2.406672 1.398086 0.000000 29 C 2.781518 2.418894 1.397104 0.000000 30 C 2.407786 2.782377 2.407173 1.384348 0.000000 31 C 3.717935 2.453048 1.434257 2.453830 3.719521 32 H 11.931815 13.254723 13.654253 12.787006 11.411505 33 H 11.073800 12.193802 12.177077 11.026582 9.779314 34 H 6.995151 8.273089 8.735066 8.027088 6.702731 35 H 8.165114 9.023426 8.933154 7.957057 6.973604 36 H 6.258048 7.315189 7.290695 6.191291 4.903650 37 H 2.915159 4.250985 5.292125 5.314217 4.314732 38 H 1.083911 2.129271 3.382676 3.865354 3.396207 39 H 2.145377 1.083805 2.153458 3.400318 3.866174 40 H 3.865425 3.400409 2.152397 1.083917 2.146194 41 H 3.385155 3.864924 3.392050 2.145463 1.082610 42 H 8.624260 9.730108 9.738484 8.632962 7.369730 43 H 8.452607 9.654114 9.879327 8.945979 7.637094 31 32 33 34 35 31 C 0.000000 32 H 15.066419 0.000000 33 H 13.464114 4.163271 0.000000 34 H 10.127368 5.620500 6.060826 0.000000 35 H 10.055226 8.139373 6.989267 4.186906 0.000000 36 H 8.604463 6.918856 4.896671 3.973936 5.129968 37 H 6.632262 9.730634 9.760089 5.051991 7.596054 38 H 4.580463 11.775554 11.293367 6.876432 8.507837 39 H 2.671853 14.059753 13.175545 9.047301 9.920684 40 H 2.673134 13.268570 11.201830 8.644744 8.140240 41 H 4.596561 10.791800 8.889852 6.308880 6.322919 42 H 11.039782 5.196821 2.577239 4.782196 6.219550 43 H 11.232240 4.791787 3.555953 4.773863 7.296327 36 37 38 39 40 36 H 0.000000 37 H 5.543519 0.000000 38 H 6.621939 2.247837 0.000000 39 H 8.319085 4.699756 2.453105 0.000000 40 H 6.500779 6.335942 4.949240 4.294407 0.000000 41 H 4.084705 4.785504 4.287530 4.948727 2.478510 42 H 2.503702 7.484752 8.873951 10.706355 8.880477 43 H 3.185499 6.905697 8.515663 10.536894 9.362123 41 42 43 41 H 0.000000 42 H 6.532660 0.000000 43 H 6.984966 1.777247 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186574 0.0636879 0.0615290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3994633982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000480 -0.000373 0.000248 Rot= 1.000000 0.000007 -0.000005 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2232 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2863 1861. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062384 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000004710 0.000002075 2 9 0.000010760 0.000006561 0.000001597 3 9 0.000010008 -0.000000803 -0.000002894 4 8 0.000005706 -0.000010775 -0.000006013 5 1 -0.000004317 0.000004352 0.000004284 6 7 -0.000000658 0.000005269 0.000009771 7 7 0.000001052 -0.000002612 -0.000007897 8 7 -0.000009549 0.000011913 0.000010938 9 7 0.000001661 -0.000000200 -0.000002530 10 7 -0.000003395 0.000005479 0.000013118 11 6 -0.000003931 -0.000011952 0.000001443 12 6 0.000010890 -0.000003519 -0.000009961 13 6 0.000006504 -0.000003967 -0.000004330 14 6 -0.000013021 0.000014734 0.000002848 15 6 0.000014118 -0.000009641 -0.000009987 16 6 -0.000000860 0.000006205 0.000000903 17 6 -0.000015365 -0.000014160 -0.000003513 18 6 0.000009941 0.000012097 0.000003086 19 6 0.000002120 -0.000005179 -0.000000753 20 6 -0.000013791 0.000002784 0.000004196 21 6 0.000000410 -0.000000492 0.000003131 22 6 -0.000000711 0.000005634 0.000000942 23 6 -0.000001026 0.000000260 -0.000005791 24 6 -0.000001573 -0.000001689 0.000003782 25 6 0.000000079 -0.000002333 -0.000001194 26 6 -0.000000970 0.000000599 -0.000002830 27 6 -0.000001385 0.000000681 0.000002809 28 6 -0.000000861 0.000000111 0.000002201 29 6 0.000000805 0.000001120 -0.000001117 30 6 0.000001184 0.000000666 0.000001912 31 6 0.000003074 -0.000006580 -0.000015286 32 1 -0.000000787 -0.000000882 -0.000000170 33 1 -0.000001128 0.000000640 0.000003651 34 1 0.000000132 0.000000412 -0.000001162 35 1 -0.000000086 -0.000000778 0.000000531 36 1 -0.000001000 -0.000000758 0.000001513 37 1 -0.000001165 0.000001743 0.000001235 38 1 -0.000001916 0.000000981 -0.000000450 39 1 -0.000000758 0.000000612 -0.000000719 40 1 0.000000235 -0.000000787 0.000000340 41 1 0.000000049 -0.000000785 -0.000000465 42 1 -0.000000630 0.000000769 0.000001477 43 1 -0.000000196 -0.000001020 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015365 RMS 0.000005582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014614 RMS 0.000002590 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.42D-09 DEPred=-5.60D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.65D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00274 0.00667 0.01055 0.01152 Eigenvalues --- 0.01453 0.01528 0.01696 0.01747 0.01803 Eigenvalues --- 0.01862 0.01881 0.02035 0.02090 0.02119 Eigenvalues --- 0.02137 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02225 0.02235 0.02238 0.02310 0.02394 Eigenvalues --- 0.02461 0.02519 0.02543 0.02547 0.02641 Eigenvalues --- 0.02681 0.03003 0.04307 0.04697 0.05418 Eigenvalues --- 0.05576 0.05750 0.05871 0.06525 0.07049 Eigenvalues --- 0.08389 0.09052 0.09240 0.11170 0.12885 Eigenvalues --- 0.13532 0.15523 0.15851 0.15989 0.15993 Eigenvalues --- 0.16000 0.16003 0.16009 0.16033 0.16136 Eigenvalues --- 0.16516 0.17692 0.17899 0.20257 0.21115 Eigenvalues --- 0.22037 0.22690 0.22899 0.23187 0.23448 Eigenvalues --- 0.23922 0.24100 0.24304 0.24684 0.24996 Eigenvalues --- 0.25013 0.25236 0.25739 0.25888 0.27696 Eigenvalues --- 0.28652 0.30047 0.31055 0.31491 0.32734 Eigenvalues --- 0.33105 0.33437 0.34353 0.34815 0.34988 Eigenvalues --- 0.35128 0.35321 0.35350 0.35427 0.35443 Eigenvalues --- 0.35474 0.35481 0.35630 0.35813 0.35908 Eigenvalues --- 0.35966 0.36084 0.36662 0.38249 0.40582 Eigenvalues --- 0.42207 0.42746 0.45998 0.46089 0.46171 Eigenvalues --- 0.47079 0.47387 0.48202 0.49417 0.49865 Eigenvalues --- 0.50519 0.50777 0.51797 0.52584 0.53886 Eigenvalues --- 0.54906 0.56301 0.58168 0.58834 0.64577 Eigenvalues --- 0.64940 0.69693 1.34747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.97971059D-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: 2.04760 -1.04760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055575 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 0.00000 -0.00001 0.00001 0.00000 3.29617 R2 3.24233 -0.00000 0.00000 -0.00000 0.00000 3.24233 R3 2.53757 -0.00001 -0.00001 -0.00001 -0.00003 2.53754 R4 2.56005 0.00001 0.00002 0.00001 0.00003 2.56008 R5 1.85444 -0.00001 0.00003 -0.00001 0.00002 1.85446 R6 2.60806 0.00001 -0.00001 0.00001 -0.00000 2.60806 R7 2.55671 0.00001 -0.00001 0.00001 -0.00001 2.55670 R8 2.49365 -0.00000 -0.00001 -0.00001 -0.00002 2.49363 R9 2.56075 0.00001 0.00001 0.00001 0.00002 2.56076 R10 2.49340 -0.00001 0.00001 -0.00001 -0.00000 2.49340 R11 2.53410 0.00000 0.00002 0.00000 0.00002 2.53412 R12 2.74612 -0.00001 0.00000 -0.00001 -0.00001 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60261 0.00000 -0.00000 0.00000 0.00000 2.60261 R15 2.18668 0.00001 0.00000 0.00001 0.00001 2.18668 R16 2.04183 0.00000 -0.00000 0.00000 -0.00000 2.04183 R17 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R18 2.86509 -0.00000 0.00002 -0.00000 0.00001 2.86511 R19 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94703 -0.00001 0.00002 -0.00006 -0.00004 2.94699 R22 2.77948 -0.00000 0.00000 0.00000 0.00000 2.77948 R23 2.80247 0.00000 -0.00000 0.00002 0.00001 2.80249 R24 2.78346 -0.00000 -0.00002 0.00000 -0.00002 2.78345 R25 2.97950 0.00000 0.00001 0.00002 0.00003 2.97953 R26 2.53901 -0.00000 0.00001 -0.00000 0.00000 2.53902 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04343 R28 2.74104 0.00001 -0.00001 0.00002 0.00002 2.74105 R29 2.53943 -0.00000 0.00001 -0.00001 -0.00001 2.53942 R30 2.05644 0.00000 0.00000 -0.00000 0.00000 2.05644 R31 2.51070 -0.00001 0.00000 -0.00001 -0.00001 2.51070 R32 2.79129 -0.00000 0.00000 -0.00001 -0.00000 2.79129 R33 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 0.00000 2.64370 R38 2.64225 0.00000 0.00001 0.00000 0.00001 2.64226 R39 2.61417 0.00000 -0.00001 0.00000 -0.00001 2.61417 R40 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.64014 0.00000 -0.00000 0.00000 -0.00000 2.64014 R44 2.71035 -0.00000 0.00000 -0.00000 -0.00000 2.71035 R45 2.61604 -0.00000 -0.00001 -0.00000 -0.00001 2.61603 R46 2.04831 -0.00000 0.00000 -0.00000 0.00000 2.04831 R47 2.04584 -0.00000 -0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87107 -0.00000 0.00002 -0.00002 -0.00000 1.87106 A3 1.79636 0.00001 0.00000 0.00001 0.00002 1.79638 A4 1.79505 0.00000 0.00000 0.00000 0.00000 1.79506 A5 1.90663 -0.00000 -0.00001 0.00000 -0.00001 1.90662 A6 2.09421 -0.00000 -0.00001 -0.00001 -0.00002 2.09419 A7 2.28221 0.00001 0.00002 0.00000 0.00003 2.28224 A8 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A9 1.99946 -0.00001 0.00000 -0.00001 -0.00001 1.99945 A10 2.15809 0.00000 0.00001 0.00001 0.00001 2.15810 A11 2.12563 0.00000 -0.00001 0.00000 -0.00001 2.12563 A12 1.92723 -0.00000 0.00000 -0.00001 -0.00001 1.92722 A13 2.21088 0.00000 -0.00000 0.00002 0.00001 2.21090 A14 2.14506 -0.00000 -0.00000 -0.00001 -0.00001 2.14505 A15 1.93295 -0.00001 0.00001 -0.00002 -0.00001 1.93293 A16 1.88758 0.00000 0.00000 0.00000 0.00001 1.88758 A17 1.90092 0.00000 -0.00000 0.00000 0.00000 1.90093 A18 1.95831 0.00000 0.00001 -0.00000 0.00001 1.95832 A19 1.87542 0.00000 -0.00002 0.00001 -0.00001 1.87541 A20 1.90798 -0.00000 -0.00000 0.00001 0.00000 1.90799 A21 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96973 A22 2.01109 0.00000 -0.00001 0.00003 0.00002 2.01111 A23 2.00335 0.00000 0.00002 -0.00001 0.00000 2.00335 A24 2.12861 -0.00000 0.00000 -0.00003 -0.00002 2.12859 A25 2.10609 -0.00000 -0.00001 -0.00000 -0.00001 2.10608 A26 2.03691 0.00000 -0.00002 0.00005 0.00003 2.03694 A27 2.14987 -0.00000 0.00003 -0.00000 0.00003 2.14990 A28 1.94125 -0.00000 0.00000 -0.00001 -0.00001 1.94124 A29 2.08277 0.00000 -0.00001 -0.00001 -0.00003 2.08275 A30 2.10270 -0.00000 -0.00000 -0.00001 -0.00001 2.10269 A31 2.10242 0.00000 -0.00001 -0.00000 -0.00001 2.10241 A32 2.08104 -0.00000 0.00001 -0.00000 0.00000 2.08104 A33 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09966 A34 2.11007 0.00000 0.00001 0.00002 0.00002 2.11010 A35 2.07331 0.00000 -0.00002 0.00000 -0.00002 2.07330 A36 2.08346 -0.00000 0.00001 -0.00001 -0.00000 2.08346 A37 2.01943 0.00000 0.00002 -0.00002 -0.00000 2.01943 A38 2.06729 -0.00000 -0.00002 -0.00000 -0.00002 2.06727 A39 2.17780 0.00000 0.00001 0.00002 0.00003 2.17782 A40 2.15200 0.00000 -0.00002 0.00002 0.00000 2.15200 A41 2.05824 -0.00000 0.00000 -0.00001 -0.00000 2.05824 A42 2.12317 0.00000 -0.00002 0.00002 0.00000 2.12317 A43 2.09121 0.00000 0.00002 -0.00002 -0.00000 2.09120 A44 2.18808 0.00000 -0.00000 -0.00001 -0.00001 2.18807 A45 2.02960 -0.00000 0.00001 0.00001 0.00002 2.02962 A46 2.15303 0.00000 0.00001 0.00002 0.00002 2.15306 A47 1.93330 -0.00000 0.00001 0.00001 0.00001 1.93331 A48 1.93658 -0.00000 -0.00001 -0.00000 -0.00002 1.93656 A49 1.98936 -0.00000 0.00000 0.00000 0.00000 1.98936 A50 2.19581 0.00000 0.00000 -0.00000 -0.00000 2.19581 A51 2.09777 -0.00000 -0.00000 0.00000 -0.00000 2.09777 A52 1.93476 0.00000 -0.00001 0.00000 -0.00000 1.93476 A53 2.10130 0.00000 0.00001 0.00001 0.00001 2.10132 A54 2.24711 -0.00000 -0.00000 -0.00001 -0.00001 2.24710 A55 1.99258 -0.00000 0.00000 -0.00000 0.00000 1.99258 A56 2.07676 -0.00000 -0.00000 -0.00000 -0.00000 2.07676 A57 2.21385 0.00000 0.00000 0.00000 0.00000 2.21385 A58 2.12168 0.00000 0.00000 0.00000 0.00000 2.12168 A59 2.08790 -0.00000 -0.00000 -0.00000 -0.00000 2.08790 A60 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A61 2.10920 0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07365 A64 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 0.00000 -0.00000 -0.00000 -0.00000 2.09167 A67 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A69 2.09684 0.00000 0.00000 0.00000 0.00001 2.09685 A70 2.09203 -0.00000 0.00001 0.00000 0.00001 2.09204 A71 2.09123 -0.00000 -0.00000 -0.00000 -0.00001 2.09123 A72 2.09992 0.00000 -0.00000 0.00000 -0.00000 2.09992 A73 2.10840 0.00000 -0.00000 0.00000 -0.00000 2.10840 A74 2.07428 -0.00000 -0.00000 -0.00000 -0.00001 2.07427 A75 2.10051 0.00000 0.00001 0.00000 0.00001 2.10052 A76 3.14097 0.00000 0.00003 0.00000 0.00003 3.14100 A77 3.14201 0.00000 -0.00002 0.00000 -0.00001 3.14200 D1 0.01110 0.00000 0.00004 -0.00003 0.00002 0.01111 D2 3.12901 0.00000 0.00004 -0.00002 0.00002 3.12902 D3 -0.01002 -0.00000 -0.00003 0.00003 -0.00000 -0.01002 D4 3.13612 -0.00000 0.00007 0.00002 0.00008 3.13620 D5 -0.80434 -0.00000 0.00014 -0.00007 0.00007 -0.80427 D6 1.75208 -0.00001 0.00013 -0.00007 0.00006 1.75213 D7 2.97347 0.00000 0.00013 -0.00004 0.00009 2.97356 D8 -0.00866 0.00000 -0.00009 0.00009 -0.00000 -0.00866 D9 3.13353 0.00000 -0.00001 0.00002 0.00000 3.13354 D10 0.00888 -0.00000 0.00011 -0.00012 -0.00001 0.00887 D11 -3.12604 0.00000 0.00001 0.00000 0.00001 -3.12603 D12 0.00106 -0.00000 0.00003 -0.00004 -0.00002 0.00104 D13 3.12683 0.00000 -0.00007 0.00004 -0.00003 3.12681 D14 0.00482 -0.00000 0.00004 -0.00003 0.00001 0.00483 D15 -3.13736 0.00000 -0.00004 0.00004 0.00001 -3.13736 D16 -0.00660 0.00000 -0.00009 0.00011 0.00002 -0.00658 D17 3.12862 -0.00000 0.00001 -0.00001 0.00000 3.12862 D18 -3.13010 -0.00000 0.00002 0.00001 0.00003 -3.13008 D19 0.00511 -0.00000 0.00012 -0.00011 0.00001 0.00512 D20 -0.88360 -0.00000 -0.00007 0.00002 -0.00004 -0.88364 D21 -3.03611 0.00000 -0.00009 0.00004 -0.00005 -3.03617 D22 1.17521 -0.00000 -0.00009 0.00003 -0.00006 1.17514 D23 2.23828 0.00000 -0.00019 0.00013 -0.00006 2.23822 D24 0.08576 0.00000 -0.00021 0.00015 -0.00007 0.08570 D25 -1.98610 0.00000 -0.00021 0.00013 -0.00008 -1.98618 D26 -0.00892 -0.00000 -0.00004 0.00002 -0.00002 -0.00895 D27 -3.12830 -0.00000 -0.00003 0.00001 -0.00003 -3.12832 D28 0.00092 -0.00000 0.00001 0.00001 0.00002 0.00094 D29 -3.13935 0.00000 -0.00001 -0.00001 -0.00002 -3.13937 D30 1.14157 -0.00000 -0.00004 0.00001 -0.00002 1.14154 D31 -1.37027 0.00000 -0.00003 -0.00000 -0.00003 -1.37030 D32 -2.67793 -0.00000 -0.00002 -0.00002 -0.00004 -2.67797 D33 -3.03048 -0.00000 -0.00002 0.00000 -0.00002 -3.03050 D34 0.74086 0.00000 -0.00001 -0.00002 -0.00002 0.74084 D35 -0.56679 -0.00000 -0.00000 -0.00003 -0.00003 -0.56682 D36 -0.93273 0.00000 -0.00003 0.00002 -0.00001 -0.93274 D37 2.83862 0.00000 -0.00002 -0.00000 -0.00002 2.83860 D38 1.53096 -0.00000 -0.00002 -0.00002 -0.00003 1.53093 D39 -0.04610 0.00000 0.00003 0.00001 0.00004 -0.04606 D40 -2.56645 0.00000 0.00000 -0.00004 -0.00003 -2.56648 D41 2.45210 -0.00000 0.00002 0.00002 0.00004 2.45214 D42 -0.06825 -0.00000 -0.00000 -0.00003 -0.00003 -0.06829 D43 0.09756 -0.00000 0.00003 -0.00005 -0.00002 0.09754 D44 2.66535 -0.00000 0.00001 -0.00004 -0.00003 2.66532 D45 -2.35404 -0.00000 0.00002 -0.00002 0.00000 -2.35403 D46 0.21376 -0.00000 0.00000 -0.00001 -0.00001 0.21374 D47 -2.87392 0.00000 -0.00001 -0.00012 -0.00013 -2.87405 D48 0.28108 0.00000 0.00001 -0.00012 -0.00010 0.28098 D49 -0.28224 0.00000 0.00003 -0.00007 -0.00005 -0.28228 D50 2.87277 -0.00000 0.00005 -0.00007 -0.00003 2.87274 D51 2.29023 -0.00000 0.00001 -0.00014 -0.00013 2.29009 D52 -0.83796 -0.00000 0.00003 -0.00014 -0.00011 -0.83807 D53 0.07543 0.00000 0.00001 0.00018 0.00018 0.07561 D54 3.06391 0.00000 0.00002 0.00014 0.00015 3.06406 D55 -2.47444 0.00000 -0.00001 0.00011 0.00010 -2.47434 D56 0.51404 0.00000 0.00000 0.00007 0.00007 0.51411 D57 1.24368 0.00000 0.00001 0.00018 0.00019 1.24387 D58 -2.05103 0.00000 0.00002 0.00014 0.00016 -2.05087 D59 -0.20048 0.00000 -0.00002 0.00010 0.00008 -0.20040 D60 -2.55752 0.00000 -0.00001 0.00008 0.00006 -2.55745 D61 2.31886 0.00000 -0.00004 0.00002 -0.00001 2.31884 D62 -0.03818 0.00000 -0.00003 0.00000 -0.00003 -0.03821 D63 3.13657 -0.00000 0.00001 -0.00000 0.00001 3.13658 D64 -0.20060 0.00000 -0.00000 0.00003 0.00003 -0.20058 D65 -0.01858 0.00000 -0.00001 -0.00000 -0.00001 -0.01859 D66 2.92744 0.00000 -0.00003 0.00003 0.00000 2.92744 D67 -2.83412 0.00000 -0.00005 0.00006 0.00000 -2.83412 D68 0.50390 0.00000 -0.00007 0.00005 -0.00002 0.50388 D69 0.49891 0.00000 -0.00004 0.00003 -0.00002 0.49889 D70 -2.44625 -0.00000 -0.00006 0.00002 -0.00004 -2.44629 D71 -0.27160 -0.00000 0.00007 -0.00003 0.00004 -0.27156 D72 2.65952 -0.00000 0.00008 -0.00003 0.00006 2.65958 D73 2.73705 0.00000 -0.00003 -0.00007 -0.00010 2.73695 D74 -0.24558 0.00000 -0.00005 -0.00002 -0.00007 -0.24565 D75 -0.11752 0.00000 -0.00007 -0.00008 -0.00015 -0.11766 D76 2.99904 0.00000 -0.00008 -0.00007 -0.00014 2.99890 D77 1.21651 -0.00000 -0.00006 -0.00011 -0.00017 1.21634 D78 -1.95012 -0.00000 -0.00007 -0.00010 -0.00017 -1.95029 D79 -2.71089 0.00000 -0.00005 -0.00009 -0.00014 -2.71103 D80 0.40567 -0.00000 -0.00006 -0.00008 -0.00014 0.40553 D81 0.00746 0.00000 0.00002 -0.00003 -0.00001 0.00745 D82 -3.13558 0.00000 0.00005 -0.00001 0.00004 -3.13554 D83 -3.13916 -0.00000 -0.00009 -0.00001 -0.00011 -3.13927 D84 0.00099 -0.00000 -0.00006 0.00000 -0.00006 0.00093 D85 -3.10715 -0.00000 -0.00079 -0.00004 -0.00083 -3.10798 D86 0.03456 -0.00000 -0.00079 -0.00004 -0.00083 0.03372 D87 0.03594 -0.00000 -0.00082 -0.00006 -0.00088 0.03506 D88 -3.10553 -0.00000 -0.00082 -0.00006 -0.00088 -3.10642 D89 -3.14000 -0.00000 -0.00005 -0.00000 -0.00005 -3.14005 D90 0.00390 -0.00000 -0.00010 -0.00001 -0.00011 0.00379 D91 0.00148 -0.00000 -0.00005 -0.00000 -0.00005 0.00143 D92 -3.13781 -0.00000 -0.00010 -0.00001 -0.00011 -3.13792 D93 3.14051 0.00000 0.00004 0.00000 0.00004 3.14055 D94 -0.00062 0.00000 0.00004 0.00000 0.00004 -0.00058 D95 -0.00097 0.00000 0.00004 0.00000 0.00004 -0.00093 D96 3.14109 0.00000 0.00004 0.00000 0.00004 3.14113 D97 -0.00101 0.00000 0.00002 0.00000 0.00002 -0.00099 D98 -3.14138 -0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D99 3.13831 0.00000 0.00008 0.00000 0.00008 3.13840 D100 -0.00206 0.00000 0.00005 0.00000 0.00005 -0.00201 D101 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D102 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D103 3.14039 0.00000 0.00004 0.00000 0.00004 3.14043 D104 -0.00041 0.00000 0.00003 0.00000 0.00003 -0.00038 D105 0.00049 -0.00000 -0.00002 -0.00000 -0.00002 0.00047 D106 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D107 3.14129 0.00000 -0.00001 -0.00000 -0.00001 3.14128 D108 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 D110 3.14112 -0.00000 -0.00001 -0.00000 -0.00001 3.14111 D111 -3.14105 -0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D112 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003181 0.000006 NO RMS Displacement 0.000556 0.000004 NO Predicted change in Energy=-5.532765D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683132 5.295466 7.292149 2 9 0 -1.136951 7.904519 3.757017 3 9 0 3.819262 9.714398 3.897737 4 8 0 3.133348 5.686781 4.876571 5 1 0 3.390172 5.429093 3.965163 6 7 0 5.357313 7.367767 0.980785 7 7 0 4.538665 5.974168 2.543827 8 7 0 5.011217 7.104877 3.122169 9 7 0 2.005141 7.550063 8.468334 10 7 0 -0.404402 9.354634 15.459073 11 6 0 4.766351 6.183438 1.261131 12 6 0 5.488933 7.921117 2.171478 13 6 0 4.924879 7.274552 4.562823 14 6 0 3.516275 7.001004 5.052427 15 6 0 2.373082 8.051633 4.906607 16 6 0 1.033278 7.532235 4.539902 17 6 0 0.077376 8.366053 4.096919 18 6 0 0.272614 9.798571 4.214105 19 6 0 1.549450 10.216758 4.189175 20 6 0 2.586385 9.405280 4.366530 21 6 0 3.014602 7.629890 6.283765 22 6 0 2.263817 6.939140 7.351927 23 6 0 1.049106 5.495548 8.873871 24 6 0 1.314024 6.747609 9.348799 25 6 0 0.937924 7.291221 10.666870 26 6 0 0.270684 6.511196 11.617407 27 6 0 -0.076787 7.036898 12.848902 28 6 0 0.241476 8.363804 13.153330 29 6 0 0.908712 9.152309 12.212610 30 6 0 1.251384 8.616694 10.982936 31 6 0 -0.116027 8.912590 14.429307 32 1 0 4.496425 5.456134 0.509050 33 1 0 5.909405 8.891722 2.388702 34 1 0 0.829661 6.475444 4.644903 35 1 0 -0.577407 10.416089 4.497580 36 1 0 3.615809 8.435866 6.690988 37 1 0 0.526558 4.685311 9.359387 38 1 0 0.018604 5.479705 11.399825 39 1 0 -0.593439 6.424999 13.579165 40 1 0 1.155143 10.180992 12.449171 41 1 0 1.768112 9.220746 10.247984 42 1 0 5.255546 8.279680 4.805370 43 1 0 5.586150 6.550003 5.045227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220841 0.000000 3 F 5.967583 5.278210 0.000000 4 O 2.844516 4.940366 4.201225 0.000000 5 H 3.741748 5.163904 4.307262 0.981339 0.000000 6 N 7.591268 7.083151 4.047331 4.790500 4.066278 7 N 5.582228 6.116429 4.042269 2.738468 1.906919 8 N 5.633725 6.232369 2.971845 2.935186 2.479251 9 N 2.563261 5.674054 5.372684 4.200646 5.166756 10 N 9.355923 11.814295 12.313946 11.745559 12.724725 11 C 6.831392 6.636305 4.507366 3.998097 3.126452 12 C 6.899234 6.812969 2.997270 4.225940 3.719179 13 C 4.677064 6.147517 2.759996 2.414341 2.473509 14 C 3.359409 4.913953 2.964391 1.380123 1.915450 15 C 3.709892 3.696421 2.423642 2.484237 2.966228 16 C 3.605594 2.336963 3.596654 2.815909 3.210682 17 C 4.713433 1.342809 3.982388 4.138275 4.429188 18 C 5.633993 2.404836 3.561725 5.052671 5.373405 19 C 5.819402 3.570708 2.342935 4.847880 5.134216 20 C 5.125006 4.060420 1.354735 3.792960 4.076424 21 C 2.870399 4.867779 3.268911 2.402076 3.218770 22 C 1.744257 5.041880 4.696051 2.907211 3.875447 23 C 1.715770 6.063347 7.087621 4.512099 5.438788 24 C 2.544557 6.213996 6.692693 4.943290 5.918818 25 C 3.990879 7.240670 7.745648 6.397005 7.375223 26 C 4.709656 8.106078 9.079990 7.369760 8.334205 27 C 6.083370 9.194513 10.122823 8.699760 9.670866 28 C 6.771005 9.507981 10.014523 9.167012 10.146390 29 C 6.299675 8.788559 8.827478 8.412868 9.382983 30 C 4.983861 7.643640 7.615707 7.029500 7.999021 31 C 8.201194 10.768299 11.271352 10.593349 11.572661 32 H 7.345126 6.948296 5.484028 4.581094 3.628946 33 H 7.405284 7.245549 2.706045 4.916059 4.563066 34 H 3.021369 2.588080 4.470660 2.445942 2.848353 35 H 6.256232 2.677593 4.492536 6.023263 6.394942 36 H 3.736140 5.610636 3.078683 3.329015 4.064691 37 H 2.446104 6.672114 8.121775 5.281470 6.152328 38 H 4.435944 8.101083 9.415888 7.231691 8.163592 39 H 6.781238 9.947812 11.136522 9.495738 10.454186 40 H 7.123343 9.273056 8.968961 9.025270 9.977690 41 H 4.914469 7.232184 6.691527 6.573040 7.515420 42 H 5.277476 6.488745 2.223764 3.351406 3.508764 43 H 4.675047 6.978128 3.801581 2.605731 2.691709 6 7 8 9 10 6 N 0.000000 7 N 2.248423 0.000000 8 N 2.185044 1.355098 0.000000 9 N 8.205710 6.633398 6.149485 0.000000 10 N 15.708782 14.236048 13.659779 7.611361 0.000000 11 C 1.352947 1.319448 2.091046 7.838094 15.439389 12 C 1.319572 2.198241 1.340997 7.205892 14.606387 13 C 3.609250 2.432387 1.453179 4.884034 12.306756 14 C 4.483548 2.897024 2.443673 3.775370 11.367039 15 C 4.978492 3.819469 3.322698 3.615640 10.989394 16 C 5.602825 4.324307 4.244597 4.046902 11.163170 17 C 6.211650 5.294932 5.184929 4.846791 11.415250 18 C 6.497487 5.967838 5.559017 5.114284 11.274074 19 C 5.736753 5.444460 4.775577 5.062620 11.470458 20 C 4.826258 4.348123 3.566525 4.539215 11.488773 21 C 5.803327 4.364782 3.775950 2.407847 9.942364 22 C 7.095413 5.405917 5.046438 1.298655 8.870165 23 C 9.185133 7.244002 7.167311 2.302063 7.769821 24 C 9.314314 7.569952 7.250366 1.377242 6.861852 25 C 10.646929 8.982416 8.576069 2.457542 5.387460 26 C 11.821389 10.041609 9.746496 3.742225 4.826933 27 C 13.057224 11.341356 10.977329 4.877206 3.506027 28 C 13.241402 11.693492 11.178530 5.071674 2.591400 29 C 12.211819 10.805670 10.181289 4.217695 3.507809 30 C 10.884001 9.434390 8.843845 2.833562 4.829285 31 C 14.601598 13.098287 12.546228 6.472174 1.157143 32 H 2.148954 2.100110 3.132373 8.598910 16.208628 33 H 2.146968 3.227246 2.130147 7.348826 14.522846 34 H 5.892507 4.292145 4.494477 4.141882 11.258726 35 H 7.541950 7.051383 6.639925 5.536294 11.014125 36 H 6.064658 4.910251 4.056496 2.556924 9.689456 37 H 10.036570 8.013115 8.054152 3.344695 7.737922 38 H 11.858457 9.955107 9.802396 4.101994 5.627744 39 H 13.964936 12.178688 11.883736 5.842857 3.486051 40 H 12.533808 11.281021 10.551055 4.846788 3.489206 41 H 10.109246 8.807398 8.109986 2.452452 5.647406 42 H 3.933115 3.308154 2.067130 4.951241 12.111645 43 H 4.152203 2.772330 2.082447 5.053850 12.336971 11 12 13 14 15 11 C 0.000000 12 C 2.090547 0.000000 13 C 3.480924 2.540617 0.000000 14 C 4.074927 3.610796 1.516148 0.000000 15 C 4.744195 4.148070 2.689556 1.559479 0.000000 16 C 5.148343 5.060980 3.900191 2.590399 1.483012 17 C 5.898474 5.761097 4.990664 3.821306 2.454530 18 C 6.479423 5.908227 5.304324 4.364689 2.818390 19 C 5.932079 4.986040 4.493296 3.867128 2.425045 20 C 4.977552 3.930111 3.169714 2.667526 1.472936 21 C 5.512504 4.808121 2.595586 1.470839 1.576699 22 C 6.628089 6.180834 3.869478 2.619195 2.688712 23 C 8.499701 8.397471 6.063960 4.791321 4.901599 24 C 8.811767 8.385757 6.018431 4.834557 4.749227 25 C 10.215281 9.658164 7.290781 6.184990 5.984859 26 C 11.294729 10.883178 8.485953 7.339805 7.199157 27 C 12.588122 12.073378 9.681541 8.584661 8.373267 28 C 12.909411 12.179198 9.844671 8.843426 8.523476 29 C 11.984593 11.104890 8.841652 7.918063 7.532168 30 C 10.620227 9.802164 7.517563 6.550658 6.204778 31 C 14.306878 13.514916 11.200063 10.235901 9.880219 32 H 1.080489 3.134467 4.463552 4.897917 5.530254 33 H 3.148459 1.079841 2.882938 4.049359 4.421671 34 H 5.199300 5.469609 4.173264 2.767704 2.221489 35 H 7.546237 6.959606 6.336298 5.359935 3.803070 36 H 5.990035 4.919301 2.755249 2.180279 2.208171 37 H 9.262936 9.314593 7.004029 5.731557 5.879543 38 H 11.217374 11.002153 8.604511 7.405236 7.370228 39 H 13.435761 13.014182 10.605093 9.482974 9.309106 40 H 12.417468 11.380674 9.211557 8.390417 7.931445 41 H 9.948779 8.986850 6.787776 5.914148 5.501193 42 H 4.146707 2.668412 1.085565 2.172813 2.893243 43 H 3.889193 3.185567 1.093144 2.118451 3.549353 16 17 18 19 20 16 C 0.000000 17 C 1.343590 0.000000 18 C 2.412682 1.450503 0.000000 19 C 2.756104 2.366563 1.343805 0.000000 20 C 2.439364 2.729067 2.351903 1.328603 0.000000 21 C 2.641258 3.735174 4.062656 3.636738 2.647862 22 C 3.126256 4.172730 4.689048 4.610434 3.885678 23 C 4.788698 5.657148 6.390021 6.669824 6.161603 24 C 4.880569 5.633019 6.062837 6.221909 5.788361 25 C 6.132448 6.712679 6.954683 7.133952 6.846967 26 C 7.191324 7.748264 8.100353 8.399111 8.143305 27 C 8.397445 8.853678 9.072411 9.367338 9.200671 28 C 8.689626 9.057898 9.053689 9.246639 9.153750 29 C 7.842870 8.195959 8.049743 8.119059 8.027425 30 C 6.537301 6.989874 6.940597 6.986003 6.795655 31 C 10.051200 10.348640 10.260914 10.456337 10.430976 32 H 5.705380 6.392842 7.101041 6.700114 5.841589 33 H 5.500226 6.099745 5.993988 4.899656 3.901026 34 H 1.081338 2.107279 3.396920 3.837085 3.427465 35 H 3.303439 2.189044 1.088219 2.158325 3.323927 36 H 3.480400 4.388003 4.378227 3.701417 2.720769 37 H 5.620425 6.437638 7.258363 7.640308 7.172839 38 H 7.231942 7.852827 8.387592 8.762228 8.454045 39 H 9.250971 9.702096 9.991766 10.350910 10.191467 40 H 8.341901 8.614853 8.291044 8.269480 8.244955 41 H 5.997770 6.436201 6.243243 6.144023 5.940970 42 H 4.296126 5.227122 5.242732 4.226951 2.929843 43 H 4.684952 5.877407 6.283122 5.520223 4.196644 21 22 23 24 25 21 C 0.000000 22 C 1.477087 0.000000 23 C 3.889375 2.424004 0.000000 24 C 3.614529 2.219524 1.365062 0.000000 25 C 4.861985 3.587590 2.540010 1.474543 0.000000 26 C 6.101500 4.727582 3.027288 2.508192 1.398988 27 C 7.280752 5.975342 4.409565 3.777401 2.419831 28 C 7.444447 6.306807 5.214684 4.270469 2.796061 29 C 6.473309 5.510051 4.953664 3.761419 2.419466 30 C 5.115166 4.125946 3.772350 2.483507 1.398226 31 C 8.820205 7.723178 6.625450 5.704713 4.230317 32 H 6.345735 7.349069 9.047420 9.483499 10.918416 33 H 5.014341 6.460379 8.787145 8.611486 9.788018 34 H 2.965229 3.098354 4.346552 4.736594 6.077935 35 H 4.884250 5.320623 6.783007 6.369426 7.079631 36 H 1.084839 2.122478 4.471958 3.900306 4.928379 37 H 4.931568 3.482486 1.079475 2.207552 2.944401 38 H 6.306613 4.853495 2.728118 2.737225 2.159621 39 H 8.227550 6.870716 5.069677 4.651719 3.402481 40 H 6.926611 6.141715 5.894693 4.628787 3.402140 41 H 4.449673 3.720026 4.035128 2.670419 2.141903 42 H 2.762193 4.151199 6.480605 6.206899 7.346843 43 H 3.051719 4.063273 6.029524 6.067194 7.332004 26 27 28 29 30 26 C 0.000000 27 C 1.383357 0.000000 28 C 2.406672 1.398087 0.000000 29 C 2.781515 2.418893 1.397104 0.000000 30 C 2.407790 2.782378 2.407173 1.384343 0.000000 31 C 3.717933 2.453048 1.434256 2.453834 3.719522 32 H 11.931708 13.254623 13.654193 12.786975 11.411473 33 H 11.073891 12.193877 12.177083 11.026514 9.779246 34 H 6.994965 8.272996 8.735285 8.027580 6.703243 35 H 8.164520 9.022978 8.933334 7.957850 6.974392 36 H 6.258100 7.315209 7.290624 6.191121 4.903470 37 H 2.915130 4.250964 5.292125 5.314226 4.314749 38 H 1.083910 2.129265 3.382673 3.865350 3.396211 39 H 2.145375 1.083805 2.153458 3.400316 3.866175 40 H 3.865424 3.400407 2.152395 1.083918 2.146191 41 H 3.385155 3.864922 3.392051 2.145463 1.082608 42 H 8.624398 9.730195 9.738400 8.632709 7.369478 43 H 8.452765 9.654183 9.879107 8.945491 7.636608 31 32 33 34 35 31 C 0.000000 32 H 15.066366 0.000000 33 H 13.464117 4.163276 0.000000 34 H 10.127614 5.620449 6.060746 0.000000 35 H 10.055476 8.139613 6.989263 4.186912 0.000000 36 H 8.604386 6.918861 4.896738 3.973957 5.129852 37 H 6.632262 9.730493 9.760091 5.052009 7.595901 38 H 4.580457 11.775417 11.293526 6.875920 8.506709 39 H 2.671848 14.059635 13.175666 9.047032 9.919892 40 H 2.673136 13.268570 11.201708 8.645440 8.141548 41 H 4.596565 10.791795 8.889706 6.309666 6.324354 42 H 11.039681 5.196830 2.577287 4.782205 6.219512 43 H 11.231990 4.791759 3.556018 4.773888 7.296298 36 37 38 39 40 36 H 0.000000 37 H 5.543508 0.000000 38 H 6.622078 2.247769 0.000000 39 H 8.319155 4.699727 2.453100 0.000000 40 H 6.500540 6.335961 4.949238 4.294405 0.000000 41 H 4.084390 4.785523 4.287529 4.948727 2.478514 42 H 2.503735 7.484777 8.874248 10.706538 8.880090 43 H 3.185474 6.905688 8.516104 10.537127 9.361426 41 42 43 41 H 0.000000 42 H 6.532216 0.000000 43 H 6.984193 1.777249 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636870 0.0615295 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991234180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000424 -0.000376 0.000243 Rot= 1.000000 0.000008 -0.000005 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2281 1521. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062385 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000681 -0.000004944 0.000003737 2 9 0.000001921 0.000000893 -0.000000594 3 9 0.000001468 -0.000000744 0.000000583 4 8 0.000005266 -0.000012372 -0.000011972 5 1 -0.000007038 0.000006223 0.000010583 6 7 0.000001766 0.000005002 -0.000003916 7 7 0.000002199 0.000003903 -0.000006780 8 7 -0.000007416 0.000007087 0.000000437 9 7 -0.000000124 -0.000000339 -0.000001492 10 7 -0.000000834 0.000000313 0.000004641 11 6 -0.000004153 -0.000013383 0.000005909 12 6 0.000005746 -0.000006234 0.000005604 13 6 0.000004066 -0.000004255 -0.000000705 14 6 -0.000004712 0.000016764 0.000002228 15 6 0.000006587 -0.000013672 -0.000003933 16 6 -0.000002971 0.000008873 -0.000000152 17 6 -0.000002768 -0.000007771 -0.000001136 18 6 0.000005777 0.000008831 0.000003027 19 6 0.000001876 -0.000003642 -0.000003363 20 6 -0.000001589 0.000005555 0.000000916 21 6 0.000000456 -0.000001244 0.000002560 22 6 0.000000050 0.000004818 -0.000001687 23 6 -0.000000216 0.000003615 -0.000004975 24 6 -0.000001444 -0.000002322 0.000003731 25 6 0.000000807 0.000001206 -0.000000064 26 6 0.000000591 0.000000265 -0.000006366 27 6 -0.000002181 0.000003058 0.000006320 28 6 -0.000001606 -0.000003634 0.000002532 29 6 0.000000655 0.000005542 0.000002898 30 6 -0.000000359 -0.000006565 -0.000001385 31 6 0.000000915 0.000000103 -0.000008187 32 1 -0.000000273 -0.000000213 -0.000001287 33 1 -0.000000772 0.000000806 0.000003072 34 1 0.000000287 -0.000000750 -0.000001340 35 1 0.000001745 0.000000286 0.000001548 36 1 0.000000021 0.000000180 0.000000438 37 1 -0.000001429 0.000000042 0.000000169 38 1 -0.000001841 0.000000355 -0.000000329 39 1 -0.000000494 0.000000675 -0.000001086 40 1 0.000000117 -0.000001657 0.000000060 41 1 0.000000557 0.000000190 -0.000000783 42 1 -0.000001503 0.000000126 0.000001327 43 1 0.000001532 -0.000000972 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016764 RMS 0.000004384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013316 RMS 0.000001969 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -7.66D-09 DEPred=-5.53D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.86D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00270 0.00613 0.01024 0.01126 Eigenvalues --- 0.01454 0.01535 0.01632 0.01747 0.01803 Eigenvalues --- 0.01861 0.01881 0.02018 0.02093 0.02119 Eigenvalues --- 0.02140 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02318 0.02397 Eigenvalues --- 0.02470 0.02506 0.02527 0.02545 0.02610 Eigenvalues --- 0.02674 0.03032 0.04350 0.04728 0.05448 Eigenvalues --- 0.05561 0.05751 0.05955 0.06530 0.07096 Eigenvalues --- 0.08529 0.08989 0.09252 0.11234 0.12861 Eigenvalues --- 0.13406 0.15634 0.15847 0.15990 0.15996 Eigenvalues --- 0.16000 0.16003 0.16016 0.16050 0.16141 Eigenvalues --- 0.16533 0.17729 0.17969 0.20335 0.21217 Eigenvalues --- 0.22073 0.22634 0.22915 0.23067 0.23459 Eigenvalues --- 0.23958 0.24010 0.24337 0.24739 0.24996 Eigenvalues --- 0.25030 0.25416 0.25839 0.26087 0.27614 Eigenvalues --- 0.28341 0.30000 0.31246 0.31470 0.32644 Eigenvalues --- 0.33144 0.33341 0.34349 0.34863 0.34995 Eigenvalues --- 0.35125 0.35326 0.35341 0.35429 0.35449 Eigenvalues --- 0.35474 0.35486 0.35597 0.35790 0.35830 Eigenvalues --- 0.35969 0.36093 0.36560 0.37576 0.40477 Eigenvalues --- 0.42214 0.42747 0.46005 0.46109 0.46654 Eigenvalues --- 0.47249 0.47663 0.48272 0.49419 0.50386 Eigenvalues --- 0.50582 0.51750 0.52397 0.52606 0.54475 Eigenvalues --- 0.55455 0.56255 0.58266 0.59021 0.64287 Eigenvalues --- 0.64958 0.73631 1.34269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.46487134D-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: 1.91006 -0.91006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051378 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 0.00000 0.00000 0.00001 0.00001 3.29618 R2 3.24233 -0.00000 0.00000 -0.00000 -0.00000 3.24233 R3 2.53754 -0.00000 -0.00003 0.00000 -0.00002 2.53752 R4 2.56008 0.00000 0.00002 -0.00000 0.00002 2.56010 R5 1.85446 -0.00001 0.00002 -0.00002 0.00000 1.85446 R6 2.60806 0.00001 -0.00000 0.00001 0.00001 2.60806 R7 2.55670 0.00001 -0.00001 0.00001 0.00000 2.55670 R8 2.49363 0.00000 -0.00002 0.00001 -0.00001 2.49362 R9 2.56076 0.00000 0.00002 -0.00000 0.00001 2.56078 R10 2.49340 -0.00001 -0.00000 -0.00000 -0.00001 2.49339 R11 2.53412 -0.00001 0.00002 -0.00001 0.00001 2.53413 R12 2.74611 -0.00000 -0.00001 0.00001 -0.00001 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60261 0.00000 0.00000 0.00000 0.00001 2.60262 R15 2.18668 0.00000 0.00001 0.00000 0.00001 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 -0.00000 2.04183 R17 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R18 2.86511 -0.00000 0.00001 0.00000 0.00001 2.86512 R19 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94699 -0.00001 -0.00004 -0.00003 -0.00006 2.94693 R22 2.77948 -0.00000 0.00000 0.00000 0.00000 2.77949 R23 2.80249 0.00000 0.00001 0.00000 0.00001 2.80250 R24 2.78345 0.00000 -0.00001 0.00001 -0.00000 2.78344 R25 2.97953 0.00000 0.00003 0.00000 0.00003 2.97956 R26 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.74105 0.00001 0.00002 0.00001 0.00002 2.74108 R29 2.53942 -0.00000 -0.00001 -0.00000 -0.00001 2.53941 R30 2.05644 -0.00000 0.00000 -0.00000 -0.00000 2.05644 R31 2.51070 -0.00000 -0.00001 -0.00000 -0.00001 2.51068 R32 2.79129 0.00000 -0.00000 0.00000 -0.00000 2.79129 R33 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00001 -0.00001 0.00000 2.64227 R39 2.61417 0.00001 -0.00001 0.00001 0.00000 2.61417 R40 2.04829 0.00000 -0.00000 0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 0.00000 2.64200 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64014 0.00000 -0.00000 0.00000 0.00000 2.64015 R44 2.71035 -0.00000 -0.00000 -0.00000 -0.00000 2.71035 R45 2.61603 0.00000 -0.00001 0.00000 -0.00000 2.61603 R46 2.04831 -0.00000 0.00000 -0.00000 0.00000 2.04831 R47 2.04583 0.00000 -0.00000 0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 0.00000 0.00000 1.55234 A2 1.87106 -0.00000 -0.00000 -0.00001 -0.00001 1.87105 A3 1.79638 -0.00000 0.00002 -0.00001 0.00001 1.79638 A4 1.79506 0.00000 0.00000 0.00000 0.00001 1.79506 A5 1.90662 -0.00000 -0.00001 -0.00000 -0.00001 1.90661 A6 2.09419 0.00000 -0.00002 0.00001 -0.00001 2.09418 A7 2.28224 -0.00000 0.00003 -0.00001 0.00002 2.28226 A8 1.95567 0.00000 -0.00000 0.00001 0.00000 1.95567 A9 1.99945 -0.00000 -0.00001 0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00001 -0.00001 0.00001 2.15811 A11 2.12563 0.00000 -0.00001 0.00001 -0.00000 2.12562 A12 1.92722 0.00000 -0.00000 0.00001 0.00000 1.92722 A13 2.21090 0.00000 0.00001 0.00000 0.00001 2.21091 A14 2.14505 -0.00000 -0.00001 -0.00001 -0.00002 2.14503 A15 1.93293 -0.00000 -0.00001 0.00001 0.00000 1.93294 A16 1.88758 0.00000 0.00001 -0.00000 0.00000 1.88759 A17 1.90093 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A18 1.95832 -0.00000 0.00001 -0.00001 -0.00000 1.95832 A19 1.87541 0.00000 -0.00001 0.00001 -0.00000 1.87541 A20 1.90799 0.00000 0.00000 -0.00000 0.00000 1.90799 A21 1.96973 -0.00000 -0.00000 -0.00000 -0.00001 1.96973 A22 2.01111 0.00000 0.00002 -0.00002 0.00000 2.01112 A23 2.00335 0.00000 0.00000 0.00000 0.00001 2.00335 A24 2.12859 -0.00000 -0.00002 0.00001 -0.00001 2.12858 A25 2.10608 -0.00000 -0.00001 0.00001 -0.00001 2.10607 A26 2.03694 0.00000 0.00002 0.00000 0.00003 2.03696 A27 2.14990 -0.00000 0.00002 0.00001 0.00004 2.14993 A28 1.94124 -0.00000 -0.00001 -0.00001 -0.00001 1.94123 A29 2.08275 0.00000 -0.00002 0.00000 -0.00002 2.08273 A30 2.10269 -0.00000 -0.00001 -0.00001 -0.00002 2.10266 A31 2.10241 0.00000 -0.00001 0.00001 0.00000 2.10241 A32 2.08104 -0.00000 0.00000 -0.00001 -0.00000 2.08103 A33 2.09966 -0.00000 0.00000 -0.00000 0.00000 2.09966 A34 2.11010 0.00000 0.00002 -0.00000 0.00002 2.11012 A35 2.07330 0.00000 -0.00002 0.00001 -0.00000 2.07329 A36 2.08346 -0.00000 -0.00000 -0.00001 -0.00001 2.08344 A37 2.01943 0.00000 -0.00000 -0.00001 -0.00001 2.01942 A38 2.06727 -0.00000 -0.00002 0.00000 -0.00002 2.06726 A39 2.17782 0.00000 0.00002 -0.00000 0.00002 2.17784 A40 2.15200 0.00000 0.00000 0.00001 0.00001 2.15200 A41 2.05824 -0.00000 -0.00000 0.00001 0.00000 2.05824 A42 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A43 2.09120 -0.00000 -0.00000 -0.00001 -0.00001 2.09119 A44 2.18807 0.00000 -0.00001 0.00001 0.00000 2.18808 A45 2.02962 -0.00000 0.00002 0.00000 0.00002 2.02964 A46 2.15306 0.00000 0.00002 -0.00001 0.00001 2.15307 A47 1.93331 -0.00000 0.00001 -0.00000 0.00001 1.93333 A48 1.93656 -0.00000 -0.00002 0.00000 -0.00001 1.93655 A49 1.98936 -0.00000 0.00000 -0.00001 -0.00001 1.98936 A50 2.19581 0.00000 -0.00000 0.00001 0.00001 2.19582 A51 2.09777 -0.00000 -0.00000 0.00000 0.00000 2.09777 A52 1.93476 0.00000 -0.00000 0.00000 0.00000 1.93476 A53 2.10132 -0.00000 0.00001 -0.00000 0.00001 2.10133 A54 2.24710 -0.00000 -0.00001 -0.00000 -0.00001 2.24708 A55 1.99258 -0.00000 0.00000 -0.00000 -0.00000 1.99257 A56 2.07676 -0.00000 -0.00000 0.00000 -0.00000 2.07675 A57 2.21385 0.00000 0.00000 0.00000 0.00000 2.21386 A58 2.12168 0.00000 0.00000 0.00000 0.00001 2.12169 A59 2.08790 -0.00000 -0.00000 -0.00000 -0.00000 2.08789 A60 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.07365 -0.00000 -0.00000 -0.00000 -0.00000 2.07364 A64 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A66 2.09167 0.00000 -0.00000 0.00000 -0.00000 2.09167 A67 2.09180 0.00000 -0.00000 0.00000 -0.00000 2.09180 A68 2.09454 0.00000 -0.00000 0.00000 -0.00000 2.09453 A69 2.09685 -0.00000 0.00001 -0.00000 0.00000 2.09685 A70 2.09204 -0.00000 0.00001 -0.00000 0.00000 2.09204 A71 2.09123 0.00000 -0.00001 0.00000 -0.00000 2.09122 A72 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A73 2.10840 0.00000 -0.00000 0.00000 0.00000 2.10840 A74 2.07427 -0.00000 -0.00001 -0.00000 -0.00001 2.07427 A75 2.10052 -0.00000 0.00001 -0.00000 0.00001 2.10052 A76 3.14100 -0.00000 0.00003 -0.00002 0.00001 3.14101 A77 3.14200 0.00000 -0.00001 0.00001 0.00000 3.14200 D1 0.01111 0.00000 0.00001 0.00003 0.00004 0.01115 D2 3.12902 0.00000 0.00002 0.00002 0.00004 3.12906 D3 -0.01002 -0.00000 -0.00000 -0.00003 -0.00003 -0.01005 D4 3.13620 -0.00000 0.00008 -0.00001 0.00007 3.13627 D5 -0.80427 -0.00000 0.00006 -0.00009 -0.00003 -0.80430 D6 1.75213 -0.00000 0.00005 -0.00011 -0.00005 1.75208 D7 2.97356 -0.00000 0.00008 -0.00010 -0.00002 2.97354 D8 -0.00866 0.00000 -0.00000 0.00001 0.00001 -0.00865 D9 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D10 0.00887 -0.00000 -0.00001 -0.00001 -0.00002 0.00884 D11 -3.12603 0.00000 0.00001 0.00000 0.00001 -3.12603 D12 0.00104 -0.00000 -0.00001 -0.00000 -0.00002 0.00103 D13 3.12681 0.00000 -0.00002 0.00008 0.00005 3.12686 D14 0.00483 -0.00000 0.00001 -0.00001 0.00000 0.00483 D15 -3.13736 0.00000 0.00000 0.00001 0.00001 -3.13734 D16 -0.00658 0.00000 0.00001 0.00001 0.00003 -0.00656 D17 3.12862 -0.00000 0.00000 -0.00000 -0.00000 3.12862 D18 -3.13008 -0.00000 0.00003 -0.00008 -0.00005 -3.13013 D19 0.00512 -0.00000 0.00001 -0.00009 -0.00008 0.00504 D20 -0.88364 -0.00000 -0.00004 -0.00000 -0.00004 -0.88368 D21 -3.03617 0.00000 -0.00005 0.00001 -0.00004 -3.03620 D22 1.17514 -0.00000 -0.00006 0.00002 -0.00004 1.17510 D23 2.23822 0.00000 -0.00005 0.00010 0.00005 2.23827 D24 0.08570 0.00000 -0.00006 0.00011 0.00005 0.08575 D25 -1.98618 0.00000 -0.00007 0.00011 0.00005 -1.98613 D26 -0.00895 -0.00000 -0.00002 -0.00001 -0.00003 -0.00898 D27 -3.12832 -0.00000 -0.00002 -0.00000 -0.00003 -3.12835 D28 0.00094 -0.00000 0.00002 -0.00002 0.00000 0.00095 D29 -3.13937 0.00000 -0.00002 -0.00000 -0.00002 -3.13939 D30 1.14154 -0.00000 -0.00002 0.00002 -0.00000 1.14154 D31 -1.37030 0.00000 -0.00003 0.00004 0.00002 -1.37029 D32 -2.67797 -0.00000 -0.00004 0.00003 -0.00001 -2.67798 D33 -3.03050 -0.00000 -0.00002 0.00002 0.00000 -3.03050 D34 0.74084 0.00000 -0.00002 0.00004 0.00002 0.74086 D35 -0.56682 -0.00000 -0.00003 0.00002 -0.00001 -0.56683 D36 -0.93274 -0.00000 -0.00001 0.00001 -0.00000 -0.93274 D37 2.83860 0.00000 -0.00002 0.00004 0.00002 2.83861 D38 1.53093 -0.00000 -0.00003 0.00002 -0.00001 1.53092 D39 -0.04606 0.00000 0.00004 0.00001 0.00005 -0.04601 D40 -2.56648 0.00000 -0.00003 -0.00000 -0.00003 -2.56652 D41 2.45214 -0.00000 0.00004 -0.00001 0.00003 2.45217 D42 -0.06829 -0.00000 -0.00003 -0.00002 -0.00005 -0.06834 D43 0.09754 -0.00000 -0.00002 0.00000 -0.00001 0.09753 D44 2.66532 0.00000 -0.00003 0.00003 -0.00000 2.66532 D45 -2.35403 -0.00000 0.00000 -0.00000 0.00000 -2.35403 D46 0.21374 0.00000 -0.00001 0.00002 0.00001 0.21376 D47 -2.87405 0.00000 -0.00011 -0.00003 -0.00015 -2.87420 D48 0.28098 0.00000 -0.00010 -0.00004 -0.00014 0.28084 D49 -0.28228 -0.00000 -0.00004 -0.00002 -0.00006 -0.28234 D50 2.87274 -0.00000 -0.00002 -0.00002 -0.00005 2.87269 D51 2.29009 -0.00000 -0.00012 -0.00004 -0.00016 2.28993 D52 -0.83807 -0.00000 -0.00010 -0.00005 -0.00015 -0.83822 D53 0.07561 0.00000 0.00017 0.00002 0.00019 0.07580 D54 3.06406 0.00000 0.00014 0.00002 0.00016 3.06422 D55 -2.47434 0.00000 0.00009 0.00000 0.00010 -2.47424 D56 0.51411 0.00000 0.00006 0.00000 0.00007 0.51418 D57 1.24387 0.00000 0.00017 0.00002 0.00020 1.24407 D58 -2.05087 0.00000 0.00015 0.00002 0.00017 -2.05070 D59 -0.20040 0.00000 0.00007 -0.00000 0.00007 -0.20033 D60 -2.55745 0.00000 0.00006 0.00000 0.00006 -2.55740 D61 2.31884 -0.00000 -0.00001 -0.00003 -0.00004 2.31880 D62 -0.03821 -0.00000 -0.00003 -0.00002 -0.00005 -0.03826 D63 3.13658 0.00000 0.00001 -0.00000 0.00001 3.13658 D64 -0.20058 0.00000 0.00002 -0.00000 0.00002 -0.20055 D65 -0.01859 0.00000 -0.00001 0.00001 -0.00000 -0.01860 D66 2.92744 0.00000 0.00000 0.00001 0.00001 2.92745 D67 -2.83412 0.00000 0.00000 0.00003 0.00003 -2.83409 D68 0.50388 0.00000 -0.00002 0.00005 0.00003 0.50391 D69 0.49889 0.00000 -0.00001 0.00003 0.00002 0.49891 D70 -2.44629 0.00000 -0.00004 0.00005 0.00001 -2.44628 D71 -0.27156 -0.00000 0.00003 -0.00005 -0.00001 -0.27157 D72 2.65958 -0.00000 0.00005 -0.00007 -0.00001 2.65956 D73 2.73695 0.00000 -0.00009 0.00003 -0.00006 2.73689 D74 -0.24565 0.00000 -0.00006 0.00003 -0.00003 -0.24568 D75 -0.11766 0.00000 -0.00013 0.00004 -0.00009 -0.11775 D76 2.99890 0.00000 -0.00013 0.00003 -0.00010 2.99880 D77 1.21634 -0.00000 -0.00015 0.00003 -0.00013 1.21621 D78 -1.95029 -0.00000 -0.00015 0.00002 -0.00013 -1.95042 D79 -2.71103 0.00000 -0.00013 0.00002 -0.00011 -2.71114 D80 0.40553 -0.00000 -0.00013 0.00001 -0.00011 0.40542 D81 0.00745 0.00000 -0.00001 0.00004 0.00002 0.00747 D82 -3.13554 0.00000 0.00003 0.00002 0.00005 -3.13549 D83 -3.13927 -0.00000 -0.00010 0.00001 -0.00009 -3.13936 D84 0.00093 -0.00000 -0.00005 -0.00001 -0.00006 0.00087 D85 -3.10798 -0.00000 -0.00076 -0.00003 -0.00078 -3.10877 D86 0.03372 -0.00000 -0.00076 -0.00002 -0.00078 0.03294 D87 0.03506 -0.00000 -0.00080 -0.00001 -0.00081 0.03425 D88 -3.10642 -0.00000 -0.00080 -0.00001 -0.00081 -3.10722 D89 -3.14005 -0.00000 -0.00005 0.00000 -0.00004 -3.14009 D90 0.00379 -0.00000 -0.00010 0.00000 -0.00010 0.00369 D91 0.00143 -0.00000 -0.00004 -0.00000 -0.00005 0.00139 D92 -3.13792 -0.00000 -0.00010 -0.00000 -0.00010 -3.13802 D93 3.14055 0.00000 0.00004 -0.00000 0.00004 3.14059 D94 -0.00058 0.00000 0.00004 -0.00000 0.00004 -0.00054 D95 -0.00093 0.00000 0.00004 0.00000 0.00004 -0.00089 D96 3.14113 0.00000 0.00004 0.00000 0.00004 3.14117 D97 -0.00099 0.00000 0.00002 0.00000 0.00002 -0.00096 D98 -3.14139 0.00000 -0.00001 0.00000 -0.00000 -3.14139 D99 3.13840 0.00000 0.00007 0.00000 0.00008 3.13847 D100 -0.00201 0.00000 0.00005 0.00000 0.00005 -0.00196 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D103 3.14043 0.00000 0.00004 -0.00000 0.00004 3.14047 D104 -0.00038 -0.00000 0.00002 -0.00000 0.00002 -0.00036 D105 0.00047 -0.00000 -0.00002 0.00000 -0.00002 0.00045 D106 3.14153 -0.00000 -0.00001 0.00000 -0.00001 3.14152 D107 3.14128 0.00000 -0.00001 0.00000 -0.00000 3.14128 D108 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D109 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 D110 3.14111 -0.00000 -0.00001 -0.00000 -0.00001 3.14110 D111 -3.14107 -0.00000 -0.00001 -0.00000 -0.00001 -3.14108 D112 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002954 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-4.033651D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683171 5.295505 7.292156 2 9 0 -1.137084 7.904048 3.757027 3 9 0 3.818897 9.714463 3.897442 4 8 0 3.133527 5.686818 4.876628 5 1 0 3.390393 5.429133 3.965230 6 7 0 5.357474 7.367792 0.980816 7 7 0 4.538917 5.974221 2.543925 8 7 0 5.011271 7.105054 3.122202 9 7 0 2.005089 7.550129 8.468308 10 7 0 -0.404098 9.354589 15.459196 11 6 0 4.766657 6.183403 1.261228 12 6 0 5.488953 7.921262 2.171461 13 6 0 4.924866 7.274804 4.562841 14 6 0 3.516275 7.001105 5.052422 15 6 0 2.372979 8.051559 4.906483 16 6 0 1.033224 7.531995 4.539807 17 6 0 0.077194 8.365702 4.096895 18 6 0 0.272274 9.798251 4.214116 19 6 0 1.549057 10.216578 4.189109 20 6 0 2.586095 9.405223 4.366378 21 6 0 3.014495 7.629997 6.283717 22 6 0 2.263771 6.939214 7.351899 23 6 0 1.049117 5.495588 8.873865 24 6 0 1.314001 6.747659 9.348785 25 6 0 0.937925 7.291260 10.666867 26 6 0 0.269897 6.511507 11.617072 27 6 0 -0.077491 7.037185 12.848600 28 6 0 0.241628 8.363803 13.153389 29 6 0 0.909622 9.152048 12.212988 30 6 0 1.252214 8.616457 10.983282 31 6 0 -0.115792 8.912562 14.429399 32 1 0 4.496875 5.455994 0.509197 33 1 0 5.909273 8.891944 2.388635 34 1 0 0.829753 6.475173 4.644784 35 1 0 -0.577810 10.415647 4.497668 36 1 0 3.615575 8.436076 6.690920 37 1 0 0.526661 4.685321 9.359429 38 1 0 0.017081 5.480260 11.399186 39 1 0 -0.594761 6.425498 13.578603 40 1 0 1.156707 10.180511 12.449825 41 1 0 1.769518 9.220305 10.248570 42 1 0 5.255396 8.279989 4.805341 43 1 0 5.586211 6.550367 5.045308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220678 0.000000 3 F 5.967629 5.278169 0.000000 4 O 2.844545 4.940419 4.201246 0.000000 5 H 3.741778 5.163972 4.307234 0.981340 0.000000 6 N 7.591304 7.083375 4.047320 4.790508 4.066268 7 N 5.582261 6.116603 4.042258 2.738471 1.906918 8 N 5.633758 6.232468 2.971829 2.935187 2.479244 9 N 2.563259 5.674035 5.372806 4.200651 5.166759 10 N 9.355928 11.814487 12.314111 11.745556 12.724725 11 C 6.831424 6.636550 4.507356 3.998103 3.126444 12 C 6.899283 6.813126 2.997277 4.225956 3.719176 13 C 4.677111 6.147562 2.760047 2.414344 2.473509 14 C 3.359427 4.913970 2.964434 1.380127 1.915445 15 C 3.709866 3.696424 2.423653 2.484215 2.966177 16 C 3.605516 2.336965 3.596634 2.815919 3.210672 17 C 4.713276 1.342797 3.982371 4.138306 4.429229 18 C 5.633799 2.404834 3.561719 5.052680 5.373435 19 C 5.819266 3.570692 2.342939 4.847882 5.134226 20 C 5.124962 4.060405 1.354744 3.792964 4.076409 21 C 2.870406 4.867738 3.269001 2.402086 3.218771 22 C 1.744261 5.041808 4.696136 2.907222 3.875455 23 C 1.715768 6.063183 7.087691 4.512122 5.438813 24 C 2.544555 6.213921 6.692800 4.943304 5.918833 25 C 3.990878 7.240653 7.745774 6.397013 7.375233 26 C 4.709660 8.105496 9.080034 7.369809 8.334250 27 C 6.083375 9.194068 10.122889 8.699797 9.670901 28 C 6.771008 9.508094 10.014674 9.167012 10.146393 29 C 6.299673 8.789185 8.827711 8.412832 9.382954 30 C 4.983860 7.644281 7.615944 7.029463 7.998994 31 C 8.201195 10.768456 11.271509 10.593344 11.572659 32 H 7.345149 6.948587 5.484015 4.581097 3.628937 33 H 7.405325 7.245659 2.706050 4.916066 4.563055 34 H 3.021344 2.588097 4.470627 2.445942 2.848311 35 H 6.255962 2.677585 4.492545 6.023243 6.394955 36 H 3.736155 5.610575 3.078820 3.329031 4.064702 37 H 2.446110 6.671968 8.121846 5.281501 6.152365 38 H 4.435954 8.099966 9.415861 7.231782 8.163673 39 H 6.781244 9.947039 11.136541 9.495797 10.454240 40 H 7.123342 9.274076 8.969264 9.025210 9.977640 41 H 4.914458 7.233325 6.691858 6.572961 7.515357 42 H 5.277517 6.488767 2.223853 3.351410 3.508761 43 H 4.675118 6.978167 3.801644 2.605730 2.691719 6 7 8 9 10 6 N 0.000000 7 N 2.248419 0.000000 8 N 2.185045 1.355104 0.000000 9 N 8.205746 6.633406 6.149476 0.000000 10 N 15.708805 14.236028 13.659723 7.611358 0.000000 11 C 1.352949 1.319445 2.091053 7.838125 15.439411 12 C 1.319565 2.198242 1.341002 7.205923 14.606381 13 C 3.609252 2.432385 1.453176 4.884011 12.306661 14 C 4.483575 2.897041 2.443679 3.775365 11.367020 15 C 4.978515 3.819463 3.322666 3.615711 10.989531 16 C 5.602903 4.324360 4.244613 4.046970 11.163369 17 C 6.211855 5.295080 5.185015 4.846771 11.415402 18 C 6.497740 5.967997 5.559108 5.114181 11.274135 19 C 5.736966 5.444584 4.775647 5.062554 11.470514 20 C 4.826355 4.348175 3.566543 4.539247 11.488883 21 C 5.803366 4.364802 3.775957 2.407845 9.942354 22 C 7.095448 5.405933 5.046443 1.298654 8.870165 23 C 9.185168 7.244027 7.167333 2.302064 7.769833 24 C 9.314352 7.569968 7.250370 1.377245 6.861856 25 C 10.646965 8.982423 8.576059 2.457543 5.387464 26 C 11.821447 10.041673 9.746576 3.742238 4.826935 27 C 13.057276 11.341404 10.977382 4.877214 3.506029 28 C 13.241430 11.693482 11.178491 5.071671 2.591402 29 C 12.211824 10.805606 10.181163 4.217679 3.507813 30 C 10.884009 9.434330 8.843722 2.833544 4.829287 31 C 14.601621 13.098269 12.546176 6.472169 1.157148 32 H 2.148959 2.100106 3.132379 8.598944 16.208672 33 H 2.146969 3.227243 2.130142 7.348846 14.522818 34 H 5.892512 4.292140 4.494453 4.142014 11.258993 35 H 7.542232 7.051544 6.640012 5.536112 11.014133 36 H 6.064712 4.910281 4.056517 2.556887 9.689380 37 H 10.036611 8.013148 8.054180 3.344693 7.737928 38 H 11.858542 9.955232 9.802568 4.102022 5.627743 39 H 13.965001 12.178769 11.883842 5.842871 3.486051 40 H 12.533794 11.280916 10.550860 4.846766 3.489208 41 H 10.109228 8.807280 8.109770 2.452410 5.647412 42 H 3.933131 3.308158 2.067130 4.951213 12.111534 43 H 4.152180 2.772307 2.082443 5.053799 12.336795 11 12 13 14 15 11 C 0.000000 12 C 2.090547 0.000000 13 C 3.480925 2.540630 0.000000 14 C 4.074953 3.610829 1.516156 0.000000 15 C 4.744216 4.148086 2.689528 1.559447 0.000000 16 C 5.148427 5.061039 3.900199 2.590397 1.483018 17 C 5.898687 5.761247 4.990700 3.821313 2.454537 18 C 6.479673 5.908407 5.304338 4.364667 2.818381 19 C 5.932280 4.986197 4.493306 3.867107 2.425033 20 C 4.977643 3.930189 3.169721 2.667522 1.472935 21 C 5.512541 4.808163 2.595591 1.470842 1.576715 22 C 6.628119 6.180870 3.869481 2.619197 2.688735 23 C 8.499732 8.397515 6.063989 4.791334 4.901603 24 C 8.811799 8.385795 6.018429 4.834561 4.749278 25 C 10.215311 9.658193 7.290754 6.184988 5.984936 26 C 11.294778 10.883268 8.486079 7.339844 7.199077 27 C 12.588166 12.073450 9.681624 8.584687 8.373230 28 C 12.909436 12.179204 9.844600 8.843412 8.523591 29 C 11.984599 11.104835 8.841434 7.918011 7.532430 30 C 10.620236 9.802115 7.517345 6.550606 6.205055 31 C 14.306898 13.514913 11.199975 10.235881 9.880345 32 H 1.080489 3.134467 4.463550 4.897942 5.530282 33 H 3.148462 1.079841 2.882945 4.049379 4.421672 34 H 5.199308 5.469612 4.173257 2.767702 2.221492 35 H 7.546507 6.959800 6.336291 5.359886 3.803052 36 H 5.990082 4.919359 2.755270 2.180293 2.208192 37 H 9.262973 9.314641 7.004061 5.731575 5.879555 38 H 11.217446 11.002308 8.604786 7.405319 7.370008 39 H 13.435816 13.014291 10.605261 9.483022 9.308986 40 H 12.417460 11.380568 9.211225 8.390337 7.931819 41 H 9.948766 8.986735 6.787393 5.914048 5.501638 42 H 4.146719 2.668438 1.085566 2.172817 2.893222 43 H 3.889164 3.185563 1.093143 2.118455 3.549325 16 17 18 19 20 16 C 0.000000 17 C 1.343589 0.000000 18 C 2.412683 1.450515 0.000000 19 C 2.756095 2.366564 1.343799 0.000000 20 C 2.439358 2.729067 2.351897 1.328597 0.000000 21 C 2.641262 3.735129 4.062555 3.636660 2.647856 22 C 3.126259 4.172654 4.688905 4.610333 3.885669 23 C 4.788660 5.656998 6.389809 6.669679 6.161573 24 C 4.880604 5.632948 6.062684 6.221809 5.788372 25 C 6.132528 6.712660 6.954573 7.133885 6.847004 26 C 7.191088 7.747789 8.099780 8.398716 8.143152 27 C 8.397295 8.853317 9.071942 9.367015 9.200564 28 C 8.689783 9.057987 9.053683 9.246646 9.153832 29 C 7.843313 8.196477 8.050201 8.119404 8.027698 30 C 6.537766 6.990413 6.941075 6.986365 6.795941 31 C 10.051379 10.348764 10.260947 10.456371 10.431073 32 H 5.705477 6.393087 7.101330 6.700340 5.841689 33 H 5.500259 6.099855 5.994125 4.899781 3.901081 34 H 1.081339 2.107280 3.396926 3.837076 3.427454 35 H 3.303431 2.189046 1.088219 2.158332 3.323926 36 H 3.480400 4.387945 4.378098 3.701317 2.720767 37 H 5.620402 6.437506 7.258168 7.640177 7.172816 38 H 7.231407 7.851932 8.386620 8.761556 8.453730 39 H 9.250649 9.701479 9.991037 10.350402 10.191256 40 H 8.342558 8.615701 8.291878 8.270106 8.245383 41 H 5.998541 6.437189 6.244228 6.144772 5.941479 42 H 4.296131 5.227143 5.242725 4.226946 2.929848 43 H 4.684956 5.877431 6.283117 5.520217 4.196647 21 22 23 24 25 21 C 0.000000 22 C 1.477085 0.000000 23 C 3.889381 2.424010 0.000000 24 C 3.614533 2.219530 1.365062 0.000000 25 C 4.861984 3.587592 2.540011 1.474542 0.000000 26 C 6.101518 4.727597 3.027286 2.508196 1.398988 27 C 7.280762 5.975352 4.409568 3.777404 2.419831 28 C 7.444438 6.306806 5.214693 4.270470 2.796063 29 C 6.473282 5.510039 4.953675 3.761418 2.419467 30 C 5.115140 4.125934 3.772361 2.483506 1.398228 31 C 8.820193 7.723174 6.625457 5.704712 4.230317 32 H 6.345772 7.349100 9.047446 9.483533 10.918451 33 H 5.014370 6.460404 8.787181 8.611514 9.788034 34 H 2.965269 3.098421 4.346588 4.736705 6.078090 35 H 4.884104 5.320414 6.782697 6.369178 7.079425 36 H 1.084838 2.122465 4.471960 3.900287 4.928343 37 H 4.931576 3.482494 1.079474 2.207545 2.944393 38 H 6.306654 4.853524 2.728109 2.737233 2.159622 39 H 8.227570 6.870732 5.069677 4.651722 3.402481 40 H 6.926571 6.141697 5.894707 4.628786 3.402143 41 H 4.449619 3.719995 4.035134 2.670409 2.141900 42 H 2.762195 4.151199 6.480629 6.206892 7.346810 43 H 3.051717 4.063271 6.029563 6.067175 7.331944 26 27 28 29 30 26 C 0.000000 27 C 1.383358 0.000000 28 C 2.406672 1.398087 0.000000 29 C 2.781514 2.418892 1.397105 0.000000 30 C 2.407789 2.782377 2.407173 1.384342 0.000000 31 C 3.717930 2.453044 1.434254 2.453835 3.719521 32 H 11.931736 13.254654 13.654233 12.787021 11.411521 33 H 11.073983 12.193947 12.177071 11.026425 9.779164 34 H 6.994823 8.272940 8.735512 8.028059 6.703739 35 H 8.163751 9.022327 8.933256 7.958348 6.974903 36 H 6.258155 7.315234 7.290559 6.190963 4.903304 37 H 2.915105 4.250951 5.292127 5.314236 4.314760 38 H 1.083909 2.129263 3.382672 3.865349 3.396212 39 H 2.145375 1.083805 2.153457 3.400316 3.866174 40 H 3.865424 3.400406 2.152394 1.083918 2.146191 41 H 3.385152 3.864921 3.392052 2.145464 1.082608 42 H 8.624523 9.730275 9.738316 8.632465 7.369236 43 H 8.452975 9.654319 9.878972 8.945102 7.636216 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464093 4.163281 0.000000 34 H 10.127862 5.620462 6.060736 0.000000 35 H 10.055446 8.139932 6.989416 4.186909 0.000000 36 H 8.604312 6.918907 4.896787 3.973993 5.129672 37 H 6.632262 9.730526 9.760130 5.052059 7.595605 38 H 4.580451 11.775441 11.293695 6.875480 8.505462 39 H 2.671844 14.059661 13.175780 9.046813 9.918919 40 H 2.673137 13.268624 11.201555 8.646102 8.142520 41 H 4.596567 10.791844 8.889542 6.310414 6.325477 42 H 11.039578 5.196841 2.577307 4.782202 6.219485 43 H 11.231828 4.791723 3.556018 4.773884 7.296263 36 37 38 39 40 36 H 0.000000 37 H 5.543508 0.000000 38 H 6.622218 2.247713 0.000000 39 H 8.319226 4.699706 2.453097 0.000000 40 H 6.500313 6.335978 4.949236 4.294403 0.000000 41 H 4.084093 4.785535 4.287527 4.948725 2.478519 42 H 2.503754 7.484803 8.874526 10.706708 8.879717 43 H 3.185490 6.905728 8.516578 10.537416 9.360840 41 42 43 41 H 0.000000 42 H 6.531790 0.000000 43 H 6.983527 1.777250 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186444 0.0636860 0.0615298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3946485319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000485 -0.000415 0.000274 Rot= 1.000000 0.000009 -0.000005 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3324 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062385 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002891 -0.000003509 0.000000925 2 9 -0.000004782 -0.000002788 -0.000002122 3 9 -0.000004226 -0.000003304 0.000003898 4 8 0.000004700 -0.000011371 -0.000011815 5 1 -0.000006655 0.000004721 0.000011829 6 7 0.000003310 0.000002383 -0.000009989 7 7 0.000001228 0.000006034 -0.000002461 8 7 -0.000005394 0.000000693 -0.000007461 9 7 -0.000001392 0.000000195 0.000000528 10 7 0.000001661 -0.000003863 -0.000004577 11 6 -0.000004377 -0.000010836 0.000006544 12 6 0.000001972 -0.000003593 0.000016052 13 6 0.000000521 -0.000003082 0.000001801 14 6 0.000003558 0.000014874 -0.000002062 15 6 0.000000521 -0.000010395 0.000001853 16 6 -0.000004627 0.000007114 -0.000000737 17 6 0.000007531 -0.000000053 0.000001147 18 6 0.000001481 0.000004513 0.000001970 19 6 -0.000000446 -0.000002217 -0.000003271 20 6 0.000009936 0.000006474 -0.000002762 21 6 -0.000000935 -0.000003053 0.000001618 22 6 0.000000486 0.000001241 -0.000000918 23 6 0.000002779 0.000004033 -0.000002328 24 6 -0.000002061 -0.000000278 0.000000653 25 6 0.000000622 0.000003579 0.000000637 26 6 0.000000900 0.000000039 -0.000006242 27 6 -0.000001955 0.000003372 0.000005733 28 6 -0.000001501 -0.000004757 0.000001389 29 6 0.000000416 0.000006141 0.000004227 30 6 -0.000000893 -0.000008855 -0.000002788 31 6 -0.000001637 0.000005230 0.000001971 32 1 0.000000022 0.000000142 -0.000001707 33 1 -0.000000117 0.000000741 0.000001548 34 1 0.000000343 -0.000000430 -0.000001275 35 1 0.000002780 0.000001630 0.000001614 36 1 0.000001022 0.000000453 -0.000000801 37 1 -0.000001043 -0.000001061 -0.000001102 38 1 -0.000001674 0.000000014 -0.000000204 39 1 -0.000000586 0.000000518 -0.000000980 40 1 0.000000173 -0.000001584 -0.000000040 41 1 0.000000694 0.000000698 -0.000000603 42 1 -0.000001585 0.000000908 0.000000821 43 1 0.000002122 -0.000000710 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016052 RMS 0.000004332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013978 RMS 0.000002123 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update 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= -5.45D-09 DEPred=-4.03D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.73D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00268 0.00555 0.01011 0.01107 Eigenvalues --- 0.01454 0.01504 0.01568 0.01756 0.01803 Eigenvalues --- 0.01860 0.01883 0.01989 0.02094 0.02119 Eigenvalues --- 0.02120 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02225 0.02235 0.02239 0.02314 0.02397 Eigenvalues --- 0.02447 0.02512 0.02527 0.02549 0.02590 Eigenvalues --- 0.02699 0.03031 0.04378 0.04837 0.05463 Eigenvalues --- 0.05546 0.05759 0.06037 0.06532 0.07143 Eigenvalues --- 0.08474 0.09015 0.09259 0.11325 0.12865 Eigenvalues --- 0.13204 0.15782 0.15884 0.15991 0.15996 Eigenvalues --- 0.16000 0.16002 0.16015 0.16086 0.16225 Eigenvalues --- 0.16694 0.17833 0.17956 0.20451 0.21215 Eigenvalues --- 0.22070 0.22684 0.22996 0.23024 0.23479 Eigenvalues --- 0.23979 0.24053 0.24360 0.24698 0.24994 Eigenvalues --- 0.25072 0.25585 0.25904 0.26370 0.27609 Eigenvalues --- 0.28588 0.30132 0.31291 0.31861 0.32661 Eigenvalues --- 0.33278 0.33393 0.34371 0.34869 0.34997 Eigenvalues --- 0.35161 0.35327 0.35356 0.35455 0.35459 Eigenvalues --- 0.35475 0.35501 0.35611 0.35735 0.35829 Eigenvalues --- 0.35970 0.36115 0.36484 0.37609 0.40481 Eigenvalues --- 0.42217 0.42746 0.46001 0.46116 0.46616 Eigenvalues --- 0.47175 0.47908 0.48285 0.49416 0.50429 Eigenvalues --- 0.50644 0.51756 0.52601 0.52964 0.54742 Eigenvalues --- 0.56032 0.56345 0.58655 0.59898 0.64246 Eigenvalues --- 0.65008 0.71646 1.42057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.09757972D-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: 1.87021 -0.87021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042515 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29618 0.00000 0.00001 0.00000 0.00001 3.29619 R2 3.24233 -0.00000 -0.00000 -0.00000 -0.00001 3.24233 R3 2.53752 0.00001 -0.00002 0.00001 -0.00001 2.53751 R4 2.56010 -0.00001 0.00002 -0.00001 0.00001 2.56010 R5 1.85446 -0.00001 0.00000 -0.00001 -0.00001 1.85445 R6 2.60806 0.00001 0.00001 0.00001 0.00002 2.60808 R7 2.55670 0.00001 0.00000 0.00001 0.00001 2.55671 R8 2.49362 0.00001 -0.00001 0.00001 -0.00000 2.49361 R9 2.56078 -0.00000 0.00001 -0.00001 0.00000 2.56078 R10 2.49339 -0.00000 -0.00001 -0.00000 -0.00001 2.49338 R11 2.53413 -0.00001 0.00001 -0.00001 -0.00000 2.53412 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00001 2.74610 R13 2.45410 0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00001 -0.00000 0.00000 2.60262 R15 2.18669 -0.00001 0.00001 -0.00000 0.00001 2.18670 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86512 -0.00001 0.00001 -0.00002 -0.00000 2.86512 R19 2.05142 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94693 -0.00000 -0.00005 -0.00000 -0.00006 2.94687 R22 2.77949 -0.00000 0.00000 -0.00000 0.00000 2.77949 R23 2.80250 0.00000 0.00001 -0.00000 0.00001 2.80250 R24 2.78344 0.00000 -0.00000 -0.00000 -0.00000 2.78344 R25 2.97956 -0.00000 0.00003 -0.00000 0.00002 2.97958 R26 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53901 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74108 0.00000 0.00002 -0.00000 0.00002 2.74109 R29 2.53941 -0.00000 -0.00001 0.00000 -0.00001 2.53941 R30 2.05644 -0.00000 -0.00000 -0.00000 -0.00000 2.05644 R31 2.51068 -0.00000 -0.00001 0.00000 -0.00001 2.51068 R32 2.79129 -0.00000 -0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 -0.00000 0.00000 -0.00000 2.57959 R35 2.03991 0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 -0.00000 0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64227 -0.00000 0.00000 -0.00000 0.00000 2.64227 R39 2.61417 0.00001 0.00000 0.00000 0.00000 2.61417 R40 2.04829 0.00000 -0.00000 0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71035 -0.00000 -0.00000 -0.00000 -0.00000 2.71034 R45 2.61603 0.00000 -0.00000 0.00000 0.00000 2.61603 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04583 0.00000 -0.00000 0.00000 0.00000 2.04583 A1 1.55234 -0.00000 0.00000 -0.00001 -0.00000 1.55233 A2 1.87105 -0.00000 -0.00001 0.00001 -0.00000 1.87105 A3 1.79638 -0.00000 0.00000 -0.00000 0.00000 1.79639 A4 1.79506 0.00000 0.00001 0.00000 0.00001 1.79507 A5 1.90661 0.00000 -0.00001 0.00001 -0.00000 1.90661 A6 2.09418 0.00000 -0.00001 0.00000 -0.00000 2.09417 A7 2.28226 -0.00000 0.00002 -0.00001 0.00001 2.28227 A8 1.95567 -0.00000 0.00000 -0.00000 0.00000 1.95567 A9 1.99945 -0.00000 -0.00000 -0.00000 -0.00001 1.99944 A10 2.15811 -0.00000 0.00001 -0.00000 0.00000 2.15811 A11 2.12562 0.00000 -0.00000 0.00001 0.00001 2.12563 A12 1.92722 -0.00000 0.00000 -0.00000 -0.00000 1.92722 A13 2.21091 0.00000 0.00001 0.00000 0.00001 2.21092 A14 2.14503 -0.00000 -0.00002 0.00000 -0.00001 2.14502 A15 1.93294 -0.00000 0.00000 -0.00002 -0.00002 1.93292 A16 1.88759 0.00000 0.00000 0.00000 0.00001 1.88759 A17 1.90092 -0.00000 -0.00000 0.00001 0.00001 1.90093 A18 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A19 1.87541 0.00000 -0.00000 0.00001 0.00001 1.87541 A20 1.90799 -0.00000 0.00000 0.00001 0.00001 1.90800 A21 1.96973 0.00000 -0.00001 -0.00000 -0.00001 1.96972 A22 2.01112 0.00000 0.00000 0.00001 0.00001 2.01113 A23 2.00335 -0.00000 0.00001 -0.00000 0.00000 2.00336 A24 2.12858 -0.00000 -0.00001 -0.00001 -0.00002 2.12856 A25 2.10607 0.00000 -0.00000 0.00001 0.00001 2.10609 A26 2.03696 0.00000 0.00002 0.00001 0.00003 2.03700 A27 2.14993 -0.00000 0.00003 -0.00004 -0.00001 2.14993 A28 1.94123 -0.00000 -0.00001 0.00001 -0.00001 1.94122 A29 2.08273 0.00000 -0.00002 0.00001 -0.00001 2.08272 A30 2.10266 -0.00000 -0.00002 0.00001 -0.00001 2.10265 A31 2.10241 0.00000 0.00000 -0.00000 0.00000 2.10241 A32 2.08103 -0.00000 -0.00000 -0.00000 -0.00000 2.08103 A33 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A34 2.11012 -0.00000 0.00002 -0.00001 0.00001 2.11013 A35 2.07329 0.00000 -0.00000 0.00001 0.00001 2.07330 A36 2.08344 -0.00000 -0.00001 -0.00000 -0.00001 2.08343 A37 2.01942 -0.00000 -0.00001 0.00000 -0.00000 2.01942 A38 2.06726 0.00000 -0.00001 0.00001 -0.00000 2.06725 A39 2.17784 -0.00000 0.00002 -0.00001 0.00001 2.17785 A40 2.15200 0.00000 0.00001 -0.00001 0.00000 2.15201 A41 2.05824 -0.00000 0.00000 -0.00001 -0.00001 2.05823 A42 2.12317 0.00000 0.00000 0.00001 0.00001 2.12318 A43 2.09119 -0.00000 -0.00001 0.00000 -0.00001 2.09119 A44 2.18808 0.00000 0.00000 0.00000 0.00000 2.18808 A45 2.02964 -0.00000 0.00002 -0.00001 0.00001 2.02965 A46 2.15307 0.00000 0.00001 -0.00001 0.00001 2.15308 A47 1.93333 -0.00000 0.00001 -0.00001 0.00000 1.93333 A48 1.93655 0.00000 -0.00001 0.00001 -0.00000 1.93655 A49 1.98936 0.00000 -0.00001 0.00001 -0.00000 1.98935 A50 2.19582 0.00000 0.00001 -0.00000 0.00000 2.19582 A51 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93476 0.00000 0.00000 0.00001 0.00001 1.93477 A53 2.10133 -0.00000 0.00001 -0.00001 -0.00000 2.10133 A54 2.24708 0.00000 -0.00001 0.00000 -0.00001 2.24708 A55 1.99257 -0.00000 -0.00000 -0.00000 -0.00000 1.99257 A56 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A57 2.21386 0.00000 0.00000 0.00000 0.00001 2.21386 A58 2.12169 0.00000 0.00001 -0.00000 0.00000 2.12169 A59 2.08789 -0.00000 -0.00000 0.00000 -0.00000 2.08789 A60 2.07360 -0.00000 -0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 0.00000 2.10921 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07364 -0.00000 -0.00000 -0.00000 -0.00001 2.07364 A64 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A65 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A66 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A67 2.09180 0.00000 -0.00000 0.00000 0.00000 2.09180 A68 2.09453 0.00000 -0.00000 0.00000 -0.00000 2.09453 A69 2.09685 -0.00000 0.00000 -0.00000 0.00000 2.09685 A70 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A71 2.09122 0.00000 -0.00000 0.00000 -0.00000 2.09122 A72 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A73 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A74 2.07427 -0.00000 -0.00001 0.00000 -0.00001 2.07426 A75 2.10052 -0.00000 0.00001 -0.00000 0.00000 2.10052 A76 3.14101 -0.00000 0.00000 -0.00002 -0.00001 3.14099 A77 3.14200 0.00000 0.00000 0.00001 0.00001 3.14201 D1 0.01115 -0.00000 0.00003 -0.00004 -0.00000 0.01115 D2 3.12906 -0.00000 0.00003 -0.00002 0.00001 3.12907 D3 -0.01005 0.00000 -0.00003 0.00005 0.00002 -0.01004 D4 3.13627 0.00000 0.00006 0.00002 0.00008 3.13635 D5 -0.80430 -0.00000 -0.00003 -0.00003 -0.00006 -0.80436 D6 1.75208 -0.00000 -0.00004 -0.00005 -0.00010 1.75199 D7 2.97354 -0.00000 -0.00002 -0.00005 -0.00007 2.97347 D8 -0.00865 0.00000 0.00001 -0.00002 -0.00001 -0.00866 D9 3.13354 -0.00000 0.00000 -0.00001 -0.00001 3.13353 D10 0.00884 -0.00000 -0.00002 0.00003 0.00001 0.00886 D11 -3.12603 0.00000 0.00001 0.00001 0.00002 -3.12601 D12 0.00103 0.00000 -0.00001 0.00002 0.00000 0.00103 D13 3.12686 0.00000 0.00005 0.00002 0.00007 3.12693 D14 0.00483 -0.00000 0.00000 0.00000 0.00001 0.00484 D15 -3.13734 0.00000 0.00001 -0.00001 0.00000 -3.13734 D16 -0.00656 -0.00000 0.00002 -0.00003 -0.00001 -0.00656 D17 3.12862 -0.00000 -0.00000 -0.00002 -0.00002 3.12860 D18 -3.13013 -0.00000 -0.00005 -0.00004 -0.00009 -3.13022 D19 0.00504 -0.00000 -0.00007 -0.00003 -0.00010 0.00495 D20 -0.88368 -0.00000 -0.00003 0.00005 0.00002 -0.88366 D21 -3.03620 0.00000 -0.00003 0.00007 0.00004 -3.03617 D22 1.17510 0.00000 -0.00004 0.00006 0.00002 1.17512 D23 2.23827 0.00000 0.00004 0.00007 0.00011 2.23838 D24 0.08575 0.00000 0.00004 0.00008 0.00012 0.08587 D25 -1.98613 0.00000 0.00004 0.00007 0.00011 -1.98602 D26 -0.00898 0.00000 -0.00003 0.00002 -0.00001 -0.00899 D27 -3.12835 -0.00000 -0.00002 0.00000 -0.00002 -3.12837 D28 0.00095 0.00000 0.00000 0.00002 0.00002 0.00097 D29 -3.13939 0.00000 -0.00002 -0.00000 -0.00002 -3.13941 D30 1.14154 0.00000 -0.00000 0.00001 0.00001 1.14155 D31 -1.37029 0.00000 0.00001 0.00002 0.00004 -1.37025 D32 -2.67798 -0.00000 -0.00001 0.00002 0.00001 -2.67796 D33 -3.03050 -0.00000 0.00000 -0.00001 -0.00000 -3.03050 D34 0.74086 -0.00000 0.00002 0.00001 0.00003 0.74089 D35 -0.56683 -0.00000 -0.00001 0.00001 0.00000 -0.56683 D36 -0.93274 0.00000 -0.00000 0.00001 0.00001 -0.93274 D37 2.83861 0.00000 0.00001 0.00002 0.00004 2.83865 D38 1.53092 0.00000 -0.00001 0.00002 0.00002 1.53094 D39 -0.04601 -0.00000 0.00004 -0.00001 0.00003 -0.04597 D40 -2.56652 -0.00000 -0.00003 0.00002 -0.00001 -2.56652 D41 2.45217 -0.00000 0.00003 -0.00003 -0.00000 2.45217 D42 -0.06834 -0.00000 -0.00005 0.00000 -0.00004 -0.06838 D43 0.09753 -0.00000 -0.00001 -0.00002 -0.00002 0.09751 D44 2.66532 -0.00000 -0.00000 0.00000 -0.00000 2.66532 D45 -2.35403 -0.00000 0.00000 -0.00003 -0.00003 -2.35406 D46 0.21376 -0.00000 0.00001 -0.00002 -0.00001 0.21375 D47 -2.87420 0.00000 -0.00013 0.00005 -0.00008 -2.87427 D48 0.28084 0.00000 -0.00012 0.00004 -0.00008 0.28076 D49 -0.28234 -0.00000 -0.00005 0.00001 -0.00004 -0.28239 D50 2.87269 -0.00000 -0.00004 -0.00000 -0.00005 2.87265 D51 2.28993 -0.00000 -0.00014 0.00004 -0.00010 2.28984 D52 -0.83822 -0.00000 -0.00013 0.00003 -0.00010 -0.83831 D53 0.07580 0.00000 0.00016 -0.00006 0.00010 0.07590 D54 3.06422 0.00000 0.00014 -0.00005 0.00009 3.06431 D55 -2.47424 -0.00000 0.00008 -0.00003 0.00005 -2.47419 D56 0.51418 -0.00000 0.00006 -0.00002 0.00004 0.51422 D57 1.24407 -0.00000 0.00017 -0.00007 0.00010 1.24417 D58 -2.05070 -0.00000 0.00015 -0.00006 0.00009 -2.05061 D59 -0.20033 0.00000 0.00006 0.00001 0.00006 -0.20027 D60 -2.55740 0.00000 0.00005 0.00001 0.00006 -2.55734 D61 2.31880 0.00000 -0.00004 0.00005 0.00001 2.31881 D62 -0.03826 0.00000 -0.00004 0.00005 0.00000 -0.03825 D63 3.13658 -0.00000 0.00001 -0.00000 0.00000 3.13659 D64 -0.20055 0.00000 0.00002 -0.00001 0.00001 -0.20054 D65 -0.01860 0.00000 -0.00000 0.00001 0.00001 -0.01859 D66 2.92745 0.00000 0.00001 0.00000 0.00001 2.92746 D67 -2.83409 0.00000 0.00003 0.00001 0.00004 -2.83404 D68 0.50391 0.00000 0.00003 0.00001 0.00004 0.50395 D69 0.49891 0.00000 0.00002 0.00002 0.00003 0.49895 D70 -2.44628 0.00000 0.00001 0.00002 0.00003 -2.44625 D71 -0.27157 -0.00000 -0.00001 -0.00003 -0.00005 -0.27162 D72 2.65956 -0.00000 -0.00001 -0.00003 -0.00005 2.65952 D73 2.73689 0.00000 -0.00005 0.00005 -0.00001 2.73688 D74 -0.24568 0.00000 -0.00003 0.00004 0.00001 -0.24567 D75 -0.11775 0.00000 -0.00008 0.00005 -0.00003 -0.11778 D76 2.99880 0.00000 -0.00008 0.00007 -0.00001 2.99879 D77 1.21621 0.00000 -0.00011 0.00005 -0.00006 1.21616 D78 -1.95042 0.00000 -0.00011 0.00007 -0.00004 -1.95046 D79 -2.71114 0.00000 -0.00010 0.00004 -0.00005 -2.71119 D80 0.40542 0.00000 -0.00010 0.00006 -0.00004 0.40538 D81 0.00747 -0.00000 0.00002 -0.00005 -0.00003 0.00744 D82 -3.13549 -0.00000 0.00005 -0.00003 0.00002 -3.13547 D83 -3.13936 -0.00000 -0.00008 -0.00001 -0.00009 -3.13945 D84 0.00087 -0.00000 -0.00006 0.00001 -0.00005 0.00082 D85 -3.10877 -0.00000 -0.00068 -0.00002 -0.00071 -3.10947 D86 0.03294 -0.00000 -0.00068 -0.00003 -0.00071 0.03223 D87 0.03425 -0.00000 -0.00071 -0.00005 -0.00075 0.03350 D88 -3.10722 -0.00000 -0.00070 -0.00005 -0.00075 -3.10798 D89 -3.14009 -0.00000 -0.00004 -0.00000 -0.00004 -3.14013 D90 0.00369 -0.00000 -0.00009 -0.00000 -0.00009 0.00360 D91 0.00139 -0.00000 -0.00004 0.00000 -0.00004 0.00135 D92 -3.13802 -0.00000 -0.00009 -0.00000 -0.00009 -3.13810 D93 3.14059 0.00000 0.00003 0.00000 0.00003 3.14062 D94 -0.00054 0.00000 0.00003 0.00000 0.00004 -0.00050 D95 -0.00089 0.00000 0.00003 -0.00000 0.00003 -0.00086 D96 3.14117 0.00000 0.00003 0.00000 0.00004 3.14120 D97 -0.00096 0.00000 0.00002 0.00000 0.00002 -0.00094 D98 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13847 0.00000 0.00007 0.00000 0.00007 3.13854 D100 -0.00196 0.00000 0.00004 0.00000 0.00004 -0.00192 D101 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00004 D102 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D103 3.14047 0.00000 0.00003 0.00000 0.00003 3.14050 D104 -0.00036 -0.00000 0.00002 -0.00000 0.00002 -0.00034 D105 0.00045 0.00000 -0.00002 0.00000 -0.00002 0.00044 D106 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D107 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14110 -0.00000 -0.00001 -0.00000 -0.00001 3.14110 D111 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D112 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002454 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-2.833789D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683341 5.295486 7.292214 2 9 0 -1.137150 7.903663 3.757080 3 9 0 3.818685 9.714443 3.897249 4 8 0 3.133734 5.686830 4.876698 5 1 0 3.390570 5.429164 3.965294 6 7 0 5.357485 7.367833 0.980800 7 7 0 4.538971 5.974323 2.543981 8 7 0 5.011244 7.105226 3.122194 9 7 0 2.005076 7.550175 8.468300 10 7 0 -0.404004 9.354578 15.459238 11 6 0 4.766723 6.183425 1.261277 12 6 0 5.488895 7.921397 2.171407 13 6 0 4.924874 7.275022 4.562826 14 6 0 3.516323 7.001180 5.052438 15 6 0 2.372937 8.051481 4.906427 16 6 0 1.033216 7.531794 4.539788 17 6 0 0.077095 8.365414 4.096911 18 6 0 0.272071 9.797987 4.214130 19 6 0 1.548817 10.216409 4.189032 20 6 0 2.585926 9.405143 4.366269 21 6 0 3.014472 7.630065 6.283709 22 6 0 2.263812 6.939248 7.351911 23 6 0 1.049272 5.495569 8.873914 24 6 0 1.314035 6.747680 9.348795 25 6 0 0.937930 7.291287 10.666865 26 6 0 0.269210 6.511771 11.616776 27 6 0 -0.078152 7.037443 12.848317 28 6 0 0.241673 8.363821 13.153404 29 6 0 0.910333 9.151840 12.213285 30 6 0 1.252897 8.616253 10.983570 31 6 0 -0.115722 8.912571 14.429423 32 1 0 4.497001 5.455949 0.509288 33 1 0 5.909136 8.892125 2.388536 34 1 0 0.829849 6.474951 4.644766 35 1 0 -0.578045 10.415308 4.497745 36 1 0 3.615449 8.436233 6.690884 37 1 0 0.526941 4.685253 9.359530 38 1 0 0.015783 5.480728 11.398639 39 1 0 -0.595964 6.425940 13.578089 40 1 0 1.157954 10.180121 12.450350 41 1 0 1.770708 9.219926 10.249070 42 1 0 5.255285 8.280260 4.805279 43 1 0 5.586315 6.550680 5.045302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220625 0.000000 3 F 5.967635 5.278151 0.000000 4 O 2.844557 4.940480 4.201207 0.000000 5 H 3.741777 5.163986 4.307149 0.981333 0.000000 6 N 7.591304 7.083441 4.047241 4.790497 4.066251 7 N 5.582218 6.116561 4.042108 2.738414 1.906870 8 N 5.633752 6.232442 2.971686 2.935162 2.479231 9 N 2.563263 5.673987 5.372871 4.200658 5.166754 10 N 9.355936 11.814531 12.314228 11.745557 12.724717 11 C 6.831389 6.636563 4.507240 3.998066 3.126406 12 C 6.899298 6.813160 2.997190 4.225953 3.719170 13 C 4.677142 6.147564 2.759967 2.414343 2.473525 14 C 3.359436 4.913984 2.964402 1.380135 1.915446 15 C 3.709855 3.696425 2.423649 2.484204 2.966118 16 C 3.605494 2.336965 3.596617 2.815950 3.210642 17 C 4.713220 1.342792 3.982366 4.138347 4.429222 18 C 5.633720 2.404841 3.561722 5.052694 5.373413 19 C 5.819220 3.570686 2.342948 4.847879 5.134183 20 C 5.124948 4.060400 1.354748 3.792951 4.076352 21 C 2.870409 4.867718 3.269034 2.402095 3.218767 22 C 1.744267 5.041770 4.696172 2.907231 3.875451 23 C 1.715766 6.063113 7.087718 4.512127 5.438808 24 C 2.544559 6.213846 6.692855 4.943314 5.918831 25 C 3.990881 7.240586 7.745846 6.397020 7.375229 26 C 4.709667 8.104939 9.080033 7.369849 8.334274 27 C 6.083384 9.193606 10.122909 8.699832 9.670920 28 C 6.771015 9.508091 10.014770 9.167015 10.146386 29 C 6.299679 8.789626 8.827882 8.412806 9.382924 30 C 4.983863 7.644754 7.616117 7.029435 7.998962 31 C 8.201200 10.768477 11.271612 10.593343 11.572649 32 H 7.345101 6.948606 5.483900 4.581056 3.628895 33 H 7.405350 7.245696 2.705994 4.916068 4.563051 34 H 3.021352 2.588105 4.470596 2.445979 2.848271 35 H 6.255838 2.677601 4.492554 6.023239 6.394924 36 H 3.736166 5.610529 3.078883 3.329045 4.064712 37 H 2.446107 6.671941 8.121874 5.281506 6.152362 38 H 4.435966 8.098968 9.415798 7.231861 8.163729 39 H 6.781252 9.946293 11.136518 9.495848 10.454274 40 H 7.123346 9.274843 8.969498 9.025163 9.977592 41 H 4.914455 7.234232 6.692114 6.572898 7.515296 42 H 5.277548 6.488743 2.223785 3.351411 3.508773 43 H 4.675183 6.978185 3.801570 2.605728 2.691749 6 7 8 9 10 6 N 0.000000 7 N 2.248415 0.000000 8 N 2.185044 1.355106 0.000000 9 N 8.205763 6.633361 6.149461 0.000000 10 N 15.708822 14.235975 13.659691 7.611357 0.000000 11 C 1.352955 1.319441 2.091057 7.838104 15.439389 12 C 1.319564 2.198241 1.341001 7.205946 14.606393 13 C 3.609249 2.432380 1.453172 4.884020 12.306636 14 C 4.483587 2.896999 2.443656 3.775364 11.367011 15 C 4.978499 3.819350 3.322582 3.615738 10.989599 16 C 5.602908 4.324266 4.244554 4.046981 11.163446 17 C 6.211911 5.295020 5.184976 4.846727 11.415445 18 C 6.497808 5.967933 5.559050 5.114091 11.274136 19 C 5.736993 5.444493 4.775563 5.062520 11.470563 20 C 4.826342 4.348062 3.566442 4.539267 11.488959 21 C 5.803389 4.364761 3.775941 2.407841 9.942347 22 C 7.095460 5.405887 5.046428 1.298653 8.870164 23 C 9.185168 7.243980 7.167321 2.302062 7.769843 24 C 9.314366 7.569926 7.250361 1.377246 6.861858 25 C 10.646980 8.982379 8.576046 2.457542 5.387467 26 C 11.821480 10.041679 9.746641 3.742248 4.826933 27 C 13.057307 11.341401 10.977432 4.877221 3.506024 28 C 13.241444 11.693431 11.178463 5.071668 2.591403 29 C 12.211821 10.805511 10.181062 4.217666 3.507819 30 C 10.884007 9.434232 8.843619 2.833528 4.829291 31 C 14.601632 13.098213 12.546142 6.472163 1.157150 32 H 2.148966 2.100107 3.132385 8.598915 16.208645 33 H 2.146977 3.227241 2.130135 7.348880 14.522839 34 H 5.892484 4.292028 4.494389 4.142062 11.259105 35 H 7.542316 7.051482 6.639950 5.535956 11.014071 36 H 6.064753 4.910265 4.056522 2.556875 9.689344 37 H 10.036608 8.013101 8.054166 3.344690 7.737939 38 H 11.858597 9.955291 9.802712 4.102046 5.627735 39 H 13.965042 12.178795 11.883936 5.842881 3.486043 40 H 12.533779 11.280787 10.550702 4.846747 3.489218 41 H 10.109206 8.807134 8.109586 2.452375 5.647420 42 H 3.933142 3.308159 2.067132 4.951223 12.111506 43 H 4.152142 2.772314 2.082444 5.053828 12.336768 11 12 13 14 15 11 C 0.000000 12 C 2.090554 0.000000 13 C 3.480923 2.540631 0.000000 14 C 4.074939 3.610843 1.516155 0.000000 15 C 4.744151 4.148066 2.689485 1.559417 0.000000 16 C 5.148379 5.061037 3.900187 2.590402 1.483021 17 C 5.898687 5.761276 4.990690 3.821316 2.454539 18 C 6.479683 5.908431 5.304291 4.364637 2.818368 19 C 5.932253 4.986191 4.493243 3.867072 2.425024 20 C 4.977582 3.930160 3.169657 2.667490 1.472934 21 C 5.512529 4.808188 2.595598 1.470842 1.576726 22 C 6.628096 6.180890 3.869495 2.619197 2.688747 23 C 8.499696 8.397529 6.064010 4.791334 4.901604 24 C 8.811775 8.385819 6.018450 4.834564 4.749294 25 C 10.215288 9.658216 7.290767 6.184987 5.984963 26 C 11.294769 10.883344 8.486223 7.339877 7.198969 27 C 12.588156 12.073516 9.681739 8.584712 8.373155 28 C 12.909411 12.179218 9.844587 8.843403 8.523642 29 C 11.984562 11.104798 8.841296 7.917970 7.532607 30 C 10.620198 9.802078 7.517198 6.550563 6.205249 31 C 14.306871 13.514922 11.199951 10.235868 9.880402 32 H 1.080490 3.134474 4.463549 4.897926 5.530214 33 H 3.148472 1.079842 2.882938 4.049395 4.421670 34 H 5.199227 5.469591 4.173254 2.767716 2.221493 35 H 7.546529 6.959828 6.336225 5.359833 3.803025 36 H 5.990093 4.919404 2.755292 2.180300 2.208202 37 H 9.262935 9.314651 7.004076 5.731575 5.879567 38 H 11.217456 11.002438 8.605057 7.405391 7.369786 39 H 13.435813 13.014388 10.605449 9.483065 9.308838 40 H 12.417413 11.380490 9.210989 8.390272 7.932091 41 H 9.948712 8.986642 6.787104 5.913966 5.501979 42 H 4.146729 2.668452 1.085568 2.172815 2.893182 43 H 3.889146 3.185534 1.093142 2.118459 3.549294 16 17 18 19 20 16 C 0.000000 17 C 1.343588 0.000000 18 C 2.412679 1.450525 0.000000 19 C 2.756090 2.366567 1.343796 0.000000 20 C 2.439354 2.729070 2.351892 1.328593 0.000000 21 C 2.641268 3.735105 4.062488 3.636618 2.647854 22 C 3.126262 4.172614 4.688826 4.610293 3.885672 23 C 4.788645 5.656933 6.389713 6.669632 6.161569 24 C 4.880599 5.632883 6.062577 6.221764 5.788382 25 C 6.132536 6.712606 6.954473 7.133852 6.847027 26 C 7.190822 7.747340 8.099284 8.398400 8.143011 27 C 8.397094 8.852950 9.071519 9.366753 9.200459 28 C 8.689833 9.057989 9.053639 9.246658 9.153885 29 C 7.843609 8.196846 8.050551 8.119705 8.027915 30 C 6.538092 6.990816 6.941458 6.986688 6.796174 31 C 10.051442 10.348785 10.260924 10.456399 10.431135 32 H 5.705425 6.393089 7.101350 6.700319 5.841630 33 H 5.500271 6.099891 5.994153 4.899785 3.901069 34 H 1.081340 2.107281 3.396929 3.837071 3.427446 35 H 3.303420 2.189051 1.088219 2.158335 3.323918 36 H 3.480396 4.387899 4.377997 3.701250 2.720760 37 H 5.620411 6.437476 7.258109 7.640155 7.172825 38 H 7.230897 7.851140 8.385796 8.761010 8.453454 39 H 9.250299 9.700892 9.990391 10.349982 10.191059 40 H 8.343033 8.616343 8.292536 8.270639 8.245730 41 H 5.999132 6.437979 6.245044 6.145427 5.941904 42 H 4.296110 5.227111 5.242650 4.226859 2.929773 43 H 4.684960 5.877433 6.283076 5.520159 4.196591 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889376 2.424007 0.000000 24 C 3.614531 2.219531 1.365062 0.000000 25 C 4.861980 3.587591 2.540015 1.474542 0.000000 26 C 6.101529 4.727605 3.027286 2.508198 1.398987 27 C 7.280769 5.975359 4.409574 3.777407 2.419833 28 C 7.444429 6.306804 5.214703 4.270472 2.796065 29 C 6.473258 5.510029 4.953688 3.761418 2.419470 30 C 5.115116 4.125923 3.772371 2.483505 1.398228 31 C 8.820181 7.723170 6.625466 5.704712 4.230317 32 H 6.345755 7.349068 9.047395 9.483497 10.918416 33 H 5.014404 6.460434 8.787206 8.611550 9.788069 34 H 2.965299 3.098460 4.346611 4.736740 6.078138 35 H 4.883997 5.320283 6.782540 6.368999 7.079246 36 H 1.084838 2.122462 4.471956 3.900283 4.928330 37 H 4.931572 3.482492 1.079474 2.207541 2.944394 38 H 6.306686 4.853547 2.728105 2.737241 2.159623 39 H 8.227584 6.870742 5.069680 4.651725 3.402481 40 H 6.926536 6.141682 5.894721 4.628786 3.402145 41 H 4.449573 3.719970 4.035141 2.670402 2.141897 42 H 2.762201 4.151212 6.480651 6.206914 7.346824 43 H 3.051737 4.063307 6.029618 6.067226 7.331982 26 27 28 29 30 26 C 0.000000 27 C 1.383360 0.000000 28 C 2.406673 1.398087 0.000000 29 C 2.781516 2.418893 1.397106 0.000000 30 C 2.407787 2.782376 2.407172 1.384342 0.000000 31 C 3.717929 2.453041 1.434252 2.453834 3.719519 32 H 11.931692 13.254613 13.654201 12.786999 11.411499 33 H 11.074081 12.194034 12.177094 11.026385 9.779124 34 H 6.994613 8.272794 8.735600 8.028368 6.704072 35 H 8.163091 9.021747 8.933139 7.958717 6.975305 36 H 6.258218 7.315277 7.290526 6.190853 4.903184 37 H 2.915091 4.250950 5.292139 5.314256 4.314775 38 H 1.083908 2.129261 3.382670 3.865350 3.396211 39 H 2.145376 1.083804 2.153457 3.400316 3.866172 40 H 3.865424 3.400406 2.152394 1.083917 2.146192 41 H 3.385148 3.864919 3.392053 2.145465 1.082608 42 H 8.624674 9.730396 9.738300 8.632313 7.369076 43 H 8.453248 9.654541 9.878968 8.944877 7.635976 31 32 33 34 35 31 C 0.000000 32 H 15.066373 0.000000 33 H 13.464111 4.163292 0.000000 34 H 10.127961 5.620369 6.060730 0.000000 35 H 10.055356 8.139971 6.989446 4.186908 0.000000 36 H 8.604273 6.918913 4.896839 3.974015 5.129521 37 H 6.632274 9.730474 9.760151 5.052106 7.595491 38 H 4.580446 11.775393 11.293856 6.875026 8.504413 39 H 2.671841 14.059613 13.175905 9.046524 9.918065 40 H 2.673137 13.268609 11.201463 8.646565 8.143276 41 H 4.596567 10.791828 8.889434 6.310969 6.326398 42 H 11.039551 5.196851 2.577314 4.782195 6.219385 43 H 11.231806 4.791708 3.555979 4.773902 7.296198 36 37 38 39 40 36 H 0.000000 37 H 5.543501 0.000000 38 H 6.622353 2.247672 0.000000 39 H 8.319307 4.699697 2.453092 0.000000 40 H 6.500144 6.336002 4.949236 4.294403 0.000000 41 H 4.083862 4.785552 4.287525 4.948723 2.478523 42 H 2.503777 7.484819 8.874805 10.706905 8.879454 43 H 3.185524 6.905769 8.517072 10.537769 9.360446 41 42 43 41 H 0.000000 42 H 6.531471 0.000000 43 H 6.983046 1.777255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186477 0.0636855 0.0615303 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3994224069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000496 -0.000395 0.000259 Rot= 1.000000 0.000008 -0.000004 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3209 970. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000961 -0.000001166 0.000000552 2 9 -0.000007625 -0.000003747 -0.000002629 3 9 -0.000008415 0.000000255 0.000003944 4 8 0.000001038 -0.000006207 -0.000002121 5 1 -0.000003973 0.000003374 0.000006464 6 7 -0.000000514 0.000001259 -0.000012076 7 7 0.000002090 0.000005435 -0.000000701 8 7 -0.000004320 -0.000003455 -0.000011230 9 7 -0.000001876 -0.000000088 0.000000987 10 7 0.000003177 -0.000005929 -0.000010800 11 6 0.000000137 -0.000004675 0.000005279 12 6 0.000003249 -0.000004963 0.000017331 13 6 -0.000000785 -0.000002101 0.000005071 14 6 0.000005919 0.000006365 -0.000004288 15 6 -0.000004364 -0.000007103 0.000005368 16 6 -0.000004002 0.000004607 -0.000001115 17 6 0.000012329 0.000005391 0.000002604 18 6 -0.000001471 0.000001108 0.000000081 19 6 -0.000001181 -0.000002029 -0.000002012 20 6 0.000013900 0.000006879 -0.000003670 21 6 -0.000000900 -0.000002376 -0.000000191 22 6 -0.000000571 -0.000000389 -0.000002287 23 6 0.000000467 0.000003826 -0.000000251 24 6 -0.000000350 -0.000000185 -0.000000295 25 6 0.000000587 0.000003704 0.000000992 26 6 0.000000427 0.000000142 -0.000004301 27 6 -0.000001328 0.000002725 0.000003486 28 6 -0.000001035 -0.000003743 0.000000313 29 6 -0.000000088 0.000004291 0.000003852 30 6 -0.000000920 -0.000007785 -0.000002987 31 6 -0.000003299 0.000007319 0.000009538 32 1 0.000000029 0.000000538 -0.000001277 33 1 0.000000674 -0.000000124 -0.000000056 34 1 0.000000194 -0.000000110 -0.000000766 35 1 0.000003146 0.000002280 0.000001248 36 1 0.000001517 0.000000209 -0.000000935 37 1 -0.000001210 -0.000001429 -0.000001608 38 1 -0.000001482 -0.000000181 -0.000000329 39 1 -0.000000789 0.000000373 -0.000000654 40 1 0.000000291 -0.000001111 -0.000000003 41 1 0.000000699 0.000000742 -0.000000337 42 1 -0.000000821 -0.000001167 0.000000325 43 1 0.000002411 -0.000000760 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017331 RMS 0.000004212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012667 RMS 0.000002156 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.40D-09 DEPred=-2.83D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.54D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00265 0.00479 0.01006 0.01097 Eigenvalues --- 0.01414 0.01458 0.01567 0.01758 0.01803 Eigenvalues --- 0.01867 0.01887 0.01974 0.02091 0.02102 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02225 0.02235 0.02239 0.02339 0.02397 Eigenvalues --- 0.02422 0.02511 0.02534 0.02553 0.02615 Eigenvalues --- 0.02959 0.03142 0.04544 0.04968 0.05509 Eigenvalues --- 0.05651 0.05768 0.06117 0.06551 0.07204 Eigenvalues --- 0.08382 0.09032 0.09287 0.11268 0.12980 Eigenvalues --- 0.13116 0.15774 0.15950 0.15988 0.15995 Eigenvalues --- 0.16000 0.16001 0.16013 0.16070 0.16250 Eigenvalues --- 0.16771 0.17666 0.17931 0.20425 0.21189 Eigenvalues --- 0.22048 0.22709 0.22971 0.23223 0.23580 Eigenvalues --- 0.23967 0.24234 0.24366 0.24621 0.24993 Eigenvalues --- 0.25079 0.25686 0.25899 0.26098 0.27888 Eigenvalues --- 0.29858 0.30274 0.30997 0.31685 0.32907 Eigenvalues --- 0.33292 0.33911 0.34370 0.34992 0.35047 Eigenvalues --- 0.35211 0.35331 0.35357 0.35452 0.35474 Eigenvalues --- 0.35494 0.35574 0.35709 0.35795 0.35838 Eigenvalues --- 0.35977 0.36139 0.36500 0.40446 0.42197 Eigenvalues --- 0.42604 0.42746 0.45962 0.46068 0.46377 Eigenvalues --- 0.47127 0.47948 0.48297 0.49386 0.50323 Eigenvalues --- 0.50695 0.51750 0.52595 0.53267 0.54797 Eigenvalues --- 0.55064 0.56725 0.58689 0.60305 0.61687 Eigenvalues --- 0.64859 0.66572 1.43780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.05227650D-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: 1.94829 -0.94829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041322 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00001 -0.00000 0.00001 3.29619 R2 3.24233 -0.00000 -0.00000 -0.00000 -0.00001 3.24232 R3 2.53751 0.00001 -0.00001 0.00001 0.00000 2.53751 R4 2.56010 -0.00001 0.00001 -0.00001 -0.00000 2.56010 R5 1.85445 -0.00001 -0.00001 -0.00001 -0.00002 1.85443 R6 2.60808 0.00000 0.00001 -0.00000 0.00001 2.60809 R7 2.55671 0.00000 0.00001 0.00000 0.00001 2.55673 R8 2.49361 0.00001 -0.00000 0.00001 0.00001 2.49362 R9 2.56078 -0.00000 0.00000 -0.00001 -0.00000 2.56078 R10 2.49338 -0.00000 -0.00001 0.00000 -0.00001 2.49338 R11 2.53412 -0.00001 -0.00000 -0.00001 -0.00001 2.53412 R12 2.74610 0.00000 -0.00001 0.00001 0.00000 2.74610 R13 2.45410 0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 0.00000 2.60262 R15 2.18670 -0.00001 0.00000 -0.00000 0.00000 2.18670 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86512 -0.00000 -0.00000 0.00000 0.00000 2.86512 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94687 0.00000 -0.00005 0.00003 -0.00002 2.94685 R22 2.77949 -0.00000 0.00000 -0.00000 -0.00000 2.77949 R23 2.80250 0.00000 0.00001 -0.00000 0.00000 2.80251 R24 2.78344 0.00001 -0.00000 0.00002 0.00001 2.78346 R25 2.97958 -0.00000 0.00002 -0.00001 0.00001 2.97959 R26 2.53901 -0.00000 -0.00000 -0.00000 -0.00000 2.53901 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74109 -0.00000 0.00002 -0.00001 0.00001 2.74110 R29 2.53941 -0.00000 -0.00001 0.00000 -0.00000 2.53940 R30 2.05644 -0.00000 -0.00000 -0.00000 -0.00000 2.05644 R31 2.51068 0.00000 -0.00001 0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 -0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 -0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 -0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 -0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64227 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61417 0.00000 0.00000 0.00000 0.00001 2.61418 R40 2.04829 0.00000 -0.00000 0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 0.00000 -0.00000 2.71034 R45 2.61603 0.00000 0.00000 0.00000 0.00000 2.61603 R46 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 -0.00000 -0.00000 1.55233 A2 1.87105 -0.00000 -0.00000 -0.00001 -0.00001 1.87104 A3 1.79639 -0.00000 0.00000 -0.00001 -0.00000 1.79638 A4 1.79507 0.00000 0.00001 0.00000 0.00001 1.79507 A5 1.90661 0.00000 -0.00000 0.00000 -0.00000 1.90661 A6 2.09417 0.00001 -0.00000 0.00002 0.00001 2.09419 A7 2.28227 -0.00001 0.00001 -0.00002 -0.00001 2.28226 A8 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A9 1.99944 0.00000 -0.00001 0.00000 -0.00000 1.99944 A10 2.15811 -0.00000 0.00000 -0.00001 -0.00000 2.15811 A11 2.12563 0.00000 0.00001 0.00000 0.00001 2.12564 A12 1.92722 0.00000 -0.00000 0.00000 0.00000 1.92723 A13 2.21092 -0.00000 0.00001 -0.00001 0.00001 2.21093 A14 2.14502 -0.00000 -0.00001 0.00000 -0.00001 2.14501 A15 1.93292 0.00001 -0.00002 0.00003 0.00001 1.93292 A16 1.88759 -0.00000 0.00001 -0.00001 -0.00000 1.88759 A17 1.90093 -0.00000 0.00001 -0.00001 -0.00001 1.90092 A18 1.95832 -0.00000 -0.00000 -0.00000 -0.00001 1.95831 A19 1.87541 0.00000 0.00001 0.00000 0.00001 1.87542 A20 1.90800 0.00000 0.00001 -0.00001 -0.00000 1.90800 A21 1.96972 0.00000 -0.00001 -0.00000 -0.00001 1.96971 A22 2.01113 -0.00000 0.00001 -0.00000 0.00001 2.01113 A23 2.00336 -0.00000 0.00000 -0.00003 -0.00002 2.00333 A24 2.12856 0.00000 -0.00002 0.00004 0.00002 2.12858 A25 2.10609 0.00000 0.00001 -0.00000 0.00001 2.10609 A26 2.03700 0.00000 0.00003 -0.00002 0.00001 2.03701 A27 2.14993 0.00000 -0.00001 0.00003 0.00002 2.14995 A28 1.94122 -0.00000 -0.00001 -0.00000 -0.00001 1.94122 A29 2.08272 0.00000 -0.00001 0.00001 0.00000 2.08272 A30 2.10265 0.00000 -0.00001 -0.00001 -0.00002 2.10263 A31 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A32 2.08103 -0.00000 -0.00000 -0.00000 -0.00001 2.08102 A33 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A34 2.11013 -0.00000 0.00001 -0.00001 0.00000 2.11013 A35 2.07330 0.00000 0.00001 0.00000 0.00001 2.07331 A36 2.08343 0.00000 -0.00001 0.00000 -0.00001 2.08342 A37 2.01942 -0.00000 -0.00000 -0.00000 -0.00001 2.01941 A38 2.06725 0.00000 -0.00000 0.00001 0.00000 2.06726 A39 2.17785 -0.00000 0.00001 -0.00001 -0.00000 2.17785 A40 2.15201 0.00000 0.00000 0.00001 0.00001 2.15201 A41 2.05823 0.00000 -0.00001 0.00002 0.00001 2.05824 A42 2.12318 -0.00000 0.00001 -0.00001 -0.00000 2.12318 A43 2.09119 -0.00000 -0.00001 -0.00000 -0.00001 2.09118 A44 2.18808 -0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02965 -0.00000 0.00001 -0.00001 0.00000 2.02965 A46 2.15308 -0.00000 0.00001 -0.00001 -0.00000 2.15308 A47 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93332 A48 1.93655 0.00000 -0.00000 0.00001 0.00000 1.93655 A49 1.98935 0.00000 -0.00000 0.00000 -0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 0.00000 -0.00000 0.00000 0.00000 2.09777 A52 1.93477 0.00000 0.00001 0.00000 0.00001 1.93477 A53 2.10133 -0.00000 -0.00000 -0.00001 -0.00001 2.10132 A54 2.24708 0.00000 -0.00001 0.00001 0.00000 2.24708 A55 1.99257 -0.00000 -0.00000 -0.00000 -0.00001 1.99257 A56 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A57 2.21386 0.00000 0.00001 0.00000 0.00001 2.21387 A58 2.12169 0.00000 0.00000 0.00000 0.00000 2.12170 A59 2.08789 -0.00000 -0.00000 0.00000 -0.00000 2.08789 A60 2.07360 -0.00000 -0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07364 -0.00000 -0.00000 -0.00000 -0.00001 2.07363 A64 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A65 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A66 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A67 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A68 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A69 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A70 2.09204 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A71 2.09122 0.00000 -0.00000 0.00000 0.00000 2.09122 A72 2.09992 0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10840 0.00000 0.00000 0.00000 0.00001 2.10841 A74 2.07426 -0.00000 -0.00000 0.00000 -0.00000 2.07426 A75 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A76 3.14099 -0.00000 -0.00001 -0.00001 -0.00002 3.14097 A77 3.14201 0.00000 0.00001 0.00000 0.00001 3.14203 D1 0.01115 0.00000 -0.00000 0.00005 0.00005 0.01120 D2 3.12907 -0.00000 0.00001 0.00003 0.00004 3.12910 D3 -0.01004 -0.00000 0.00002 -0.00006 -0.00004 -0.01008 D4 3.13635 0.00000 0.00007 -0.00002 0.00005 3.13640 D5 -0.80436 -0.00000 -0.00005 -0.00006 -0.00011 -0.80447 D6 1.75199 0.00000 -0.00009 0.00001 -0.00008 1.75190 D7 2.97347 -0.00000 -0.00006 -0.00002 -0.00008 2.97339 D8 -0.00866 0.00000 -0.00001 0.00005 0.00004 -0.00862 D9 3.13353 0.00000 -0.00000 0.00002 0.00001 3.13355 D10 0.00886 -0.00000 0.00001 -0.00007 -0.00006 0.00880 D11 -3.12601 -0.00000 0.00002 -0.00002 0.00000 -3.12600 D12 0.00103 -0.00000 0.00000 -0.00004 -0.00003 0.00099 D13 3.12693 0.00000 0.00007 0.00000 0.00007 3.12700 D14 0.00484 -0.00000 0.00001 -0.00001 -0.00000 0.00483 D15 -3.13734 0.00000 0.00000 0.00002 0.00003 -3.13732 D16 -0.00656 0.00000 -0.00001 0.00007 0.00006 -0.00650 D17 3.12860 0.00000 -0.00002 0.00002 0.00000 3.12860 D18 -3.13022 0.00000 -0.00008 0.00003 -0.00005 -3.13027 D19 0.00495 -0.00000 -0.00009 -0.00002 -0.00012 0.00483 D20 -0.88366 -0.00000 0.00002 -0.00001 0.00001 -0.88365 D21 -3.03617 -0.00000 0.00003 -0.00001 0.00002 -3.03615 D22 1.17512 0.00000 0.00002 0.00001 0.00002 1.17515 D23 2.23838 0.00000 0.00010 0.00004 0.00014 2.23852 D24 0.08587 0.00000 0.00012 0.00003 0.00015 0.08602 D25 -1.98602 0.00000 0.00010 0.00005 0.00015 -1.98587 D26 -0.00899 0.00000 -0.00001 -0.00003 -0.00004 -0.00903 D27 -3.12837 0.00000 -0.00002 -0.00001 -0.00003 -3.12840 D28 0.00097 -0.00000 0.00002 -0.00001 0.00001 0.00098 D29 -3.13941 -0.00000 -0.00002 0.00001 -0.00001 -3.13942 D30 1.14155 0.00000 0.00001 0.00006 0.00006 1.14161 D31 -1.37025 0.00000 0.00003 0.00000 0.00004 -1.37022 D32 -2.67796 -0.00000 0.00001 0.00000 0.00001 -2.67795 D33 -3.03050 0.00000 -0.00000 0.00007 0.00006 -3.03044 D34 0.74089 0.00000 0.00002 0.00001 0.00004 0.74092 D35 -0.56683 -0.00000 0.00000 0.00001 0.00001 -0.56681 D36 -0.93274 0.00000 0.00001 0.00005 0.00006 -0.93268 D37 2.83865 -0.00000 0.00004 -0.00000 0.00003 2.83868 D38 1.53094 -0.00000 0.00001 -0.00000 0.00001 1.53095 D39 -0.04597 -0.00000 0.00003 -0.00005 -0.00002 -0.04599 D40 -2.56652 -0.00000 -0.00001 -0.00006 -0.00007 -2.56659 D41 2.45217 0.00000 -0.00000 0.00000 0.00000 2.45217 D42 -0.06838 0.00000 -0.00004 -0.00000 -0.00004 -0.06843 D43 0.09751 0.00000 -0.00002 -0.00000 -0.00003 0.09748 D44 2.66532 0.00000 -0.00000 -0.00001 -0.00001 2.66530 D45 -2.35406 0.00000 -0.00003 0.00004 0.00002 -2.35404 D46 0.21375 0.00000 -0.00000 0.00004 0.00003 0.21378 D47 -2.87427 -0.00000 -0.00007 0.00001 -0.00006 -2.87433 D48 0.28076 -0.00000 -0.00007 0.00000 -0.00007 0.28069 D49 -0.28239 -0.00000 -0.00004 0.00003 -0.00001 -0.28240 D50 2.87265 -0.00000 -0.00004 0.00002 -0.00002 2.87263 D51 2.28984 -0.00000 -0.00009 0.00002 -0.00007 2.28977 D52 -0.83831 -0.00000 -0.00009 0.00001 -0.00008 -0.83839 D53 0.07590 -0.00000 0.00009 -0.00006 0.00003 0.07593 D54 3.06431 -0.00000 0.00008 -0.00003 0.00005 3.06436 D55 -2.47419 -0.00000 0.00005 -0.00006 -0.00002 -2.47421 D56 0.51422 -0.00000 0.00004 -0.00004 -0.00000 0.51422 D57 1.24417 -0.00000 0.00009 -0.00006 0.00003 1.24420 D58 -2.05061 -0.00000 0.00008 -0.00003 0.00005 -2.05057 D59 -0.20027 0.00000 0.00006 -0.00004 0.00002 -0.20025 D60 -2.55734 -0.00000 0.00005 -0.00003 0.00002 -2.55732 D61 2.31881 -0.00000 0.00001 -0.00004 -0.00003 2.31878 D62 -0.03825 -0.00000 0.00000 -0.00004 -0.00003 -0.03829 D63 3.13659 -0.00000 0.00000 -0.00001 -0.00001 3.13658 D64 -0.20054 -0.00000 0.00001 -0.00002 -0.00001 -0.20055 D65 -0.01859 -0.00000 0.00000 0.00000 0.00001 -0.01858 D66 2.92746 -0.00000 0.00001 -0.00001 0.00001 2.92747 D67 -2.83404 -0.00000 0.00004 -0.00001 0.00003 -2.83401 D68 0.50395 0.00000 0.00004 0.00001 0.00005 0.50400 D69 0.49895 0.00000 0.00003 -0.00000 0.00003 0.49898 D70 -2.44625 0.00000 0.00003 0.00002 0.00005 -2.44620 D71 -0.27162 -0.00000 -0.00004 0.00000 -0.00004 -0.27167 D72 2.65952 -0.00000 -0.00004 -0.00002 -0.00006 2.65945 D73 2.73688 0.00000 -0.00001 0.00005 0.00004 2.73692 D74 -0.24567 0.00000 0.00001 0.00002 0.00003 -0.24565 D75 -0.11778 0.00000 -0.00002 0.00006 0.00003 -0.11775 D76 2.99879 0.00000 -0.00001 0.00003 0.00002 2.99881 D77 1.21616 0.00000 -0.00005 0.00007 0.00002 1.21618 D78 -1.95046 0.00000 -0.00004 0.00005 0.00001 -1.95045 D79 -2.71119 0.00000 -0.00005 0.00007 0.00002 -2.71117 D80 0.40538 0.00000 -0.00004 0.00004 0.00000 0.40538 D81 0.00744 0.00000 -0.00003 0.00005 0.00003 0.00747 D82 -3.13547 0.00000 0.00002 0.00003 0.00005 -3.13543 D83 -3.13945 -0.00000 -0.00009 0.00001 -0.00008 -3.13953 D84 0.00082 -0.00000 -0.00005 -0.00001 -0.00006 0.00076 D85 -3.10947 -0.00000 -0.00067 -0.00003 -0.00070 -3.11017 D86 0.03223 -0.00000 -0.00067 -0.00003 -0.00070 0.03154 D87 0.03350 -0.00000 -0.00071 -0.00001 -0.00072 0.03278 D88 -3.10798 -0.00000 -0.00071 -0.00000 -0.00072 -3.10870 D89 -3.14013 0.00000 -0.00004 0.00000 -0.00004 -3.14017 D90 0.00360 -0.00000 -0.00009 0.00000 -0.00008 0.00352 D91 0.00135 -0.00000 -0.00004 -0.00000 -0.00004 0.00131 D92 -3.13810 -0.00000 -0.00008 -0.00000 -0.00009 -3.13819 D93 3.14062 -0.00000 0.00003 -0.00000 0.00003 3.14065 D94 -0.00050 0.00000 0.00003 -0.00000 0.00003 -0.00047 D95 -0.00086 0.00000 0.00003 0.00000 0.00003 -0.00083 D96 3.14120 0.00000 0.00003 0.00000 0.00004 3.14124 D97 -0.00094 0.00000 0.00002 0.00000 0.00002 -0.00092 D98 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D99 3.13854 0.00000 0.00006 0.00000 0.00007 3.13861 D100 -0.00192 0.00000 0.00004 0.00000 0.00004 -0.00187 D101 0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00005 D102 -3.14080 -0.00000 -0.00000 -0.00000 -0.00001 -3.14081 D103 3.14050 0.00000 0.00003 0.00000 0.00003 3.14053 D104 -0.00034 -0.00000 0.00002 -0.00000 0.00002 -0.00032 D105 0.00044 0.00000 -0.00001 -0.00000 -0.00002 0.00042 D106 3.14151 0.00000 -0.00001 -0.00000 -0.00001 3.14150 D107 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14110 -0.00000 -0.00001 -0.00000 -0.00001 3.14109 D111 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14110 D112 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002347 0.000006 NO RMS Displacement 0.000413 0.000004 NO Predicted change in Energy=-2.354905D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683593 5.295429 7.292300 2 9 0 -1.137256 7.903256 3.757182 3 9 0 3.818412 9.714543 3.897171 4 8 0 3.133878 5.686830 4.876778 5 1 0 3.390643 5.429172 3.965361 6 7 0 5.357581 7.367921 0.980769 7 7 0 4.539028 5.974429 2.543945 8 7 0 5.011239 7.105358 3.122156 9 7 0 2.005089 7.550208 8.468286 10 7 0 -0.403959 9.354613 15.459234 11 6 0 4.766839 6.183498 1.261249 12 6 0 5.488956 7.921496 2.171379 13 6 0 4.924870 7.275165 4.562787 14 6 0 3.516345 7.001235 5.052428 15 6 0 2.372866 8.051414 4.906393 16 6 0 1.033178 7.531605 4.539800 17 6 0 0.076954 8.365129 4.096973 18 6 0 0.271799 9.797723 4.214210 19 6 0 1.548503 10.216262 4.189032 20 6 0 2.585702 9.405104 4.366225 21 6 0 3.014460 7.630113 6.283687 22 6 0 2.263880 6.939264 7.351921 23 6 0 1.049452 5.495542 8.873965 24 6 0 1.314102 6.747692 9.348804 25 6 0 0.937955 7.291318 10.666855 26 6 0 0.268555 6.512040 11.616483 27 6 0 -0.078796 7.037719 12.848027 28 6 0 0.241704 8.363869 13.153392 29 6 0 0.911017 9.151660 12.213545 30 6 0 1.253571 8.616062 10.983830 31 6 0 -0.115683 8.912626 14.429407 32 1 0 4.497158 5.456006 0.509259 33 1 0 5.909166 8.892237 2.388516 34 1 0 0.829926 6.474738 4.644765 35 1 0 -0.578350 10.414958 4.497914 36 1 0 3.615362 8.436358 6.690821 37 1 0 0.527239 4.685176 9.359626 38 1 0 0.014541 5.481192 11.398110 39 1 0 -0.597140 6.426401 13.577575 40 1 0 1.159153 10.179766 12.450822 41 1 0 1.771879 9.219560 10.249535 42 1 0 5.255210 8.280430 4.805225 43 1 0 5.586377 6.550879 5.045259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220634 0.000000 3 F 5.967656 5.278163 0.000000 4 O 2.844516 4.940509 4.201272 0.000000 5 H 3.741715 5.163943 4.307208 0.981324 0.000000 6 N 7.591366 7.083640 4.047354 4.790595 4.066372 7 N 5.582242 6.116578 4.042148 2.738479 1.906966 8 N 5.633753 6.232487 2.971756 2.935201 2.479300 9 N 2.563266 5.673930 5.372855 4.200627 5.166709 10 N 9.355941 11.814490 12.314189 11.745522 12.724668 11 C 6.831446 6.636685 4.507314 3.998161 3.126523 12 C 6.899337 6.813354 2.997348 4.226027 3.719271 13 C 4.677122 6.147591 2.760047 2.414342 2.473553 14 C 3.359432 4.913992 2.964440 1.380143 1.915437 15 C 3.709866 3.696430 2.423660 2.484205 2.966069 16 C 3.605521 2.336964 3.596626 2.815971 3.210584 17 C 4.713223 1.342792 3.982379 4.138377 4.429187 18 C 5.633689 2.404853 3.561726 5.052715 5.373393 19 C 5.819203 3.570685 2.342944 4.847902 5.134173 20 C 5.124953 4.060406 1.354746 3.792983 4.076354 21 C 2.870411 4.867708 3.269043 2.402082 3.218740 22 C 1.744271 5.041741 4.696173 2.907201 3.875404 23 C 1.715763 6.063023 7.087707 4.512086 5.438747 24 C 2.544563 6.213753 6.692838 4.943281 5.918781 25 C 3.990886 7.240480 7.745817 6.396988 7.375180 26 C 4.709674 8.104345 9.079939 7.369848 8.334248 27 C 6.083395 9.193093 10.122818 8.699827 9.670894 28 C 6.771024 9.508021 10.014728 9.166981 10.146338 29 C 6.299686 8.789995 8.827902 8.412747 9.382857 30 C 4.983865 7.645167 7.616154 7.029369 7.998890 31 C 8.201207 10.768418 11.271565 10.593306 11.572598 32 H 7.345174 6.948716 5.483956 4.581160 3.629013 33 H 7.405376 7.245923 2.706193 4.916126 4.563137 34 H 3.021417 2.588103 4.470602 2.445981 2.848169 35 H 6.255761 2.677630 4.492548 6.023235 6.394887 36 H 3.736167 5.610510 3.078874 3.329036 4.064702 37 H 2.446098 6.671878 8.121869 5.281458 6.152292 38 H 4.435979 8.097951 9.415666 7.231896 8.163732 39 H 6.781263 9.945499 11.136391 9.495859 10.454259 40 H 7.123351 9.275525 8.969561 9.025084 9.977511 41 H 4.914452 7.235079 6.692222 6.572803 7.515203 42 H 5.277520 6.488781 2.223877 3.351407 3.508797 43 H 4.675154 6.978202 3.801655 2.605708 2.691775 6 7 8 9 10 6 N 0.000000 7 N 2.248414 0.000000 8 N 2.185046 1.355106 0.000000 9 N 8.205811 6.633381 6.149467 0.000000 10 N 15.708858 14.235991 13.659685 7.611356 0.000000 11 C 1.352961 1.319438 2.091060 7.838147 15.439427 12 C 1.319567 2.198236 1.340997 7.205985 14.606414 13 C 3.609251 2.432389 1.453174 4.884024 12.306627 14 C 4.483638 2.897015 2.443665 3.775361 11.367004 15 C 4.978575 3.819331 3.322580 3.615736 10.989610 16 C 5.603031 4.324260 4.244570 4.046969 11.163455 17 C 6.212098 5.295040 5.185022 4.846667 11.415399 18 C 6.498019 5.967965 5.559110 5.113979 11.274021 19 C 5.737165 5.444511 4.775614 5.062443 11.470484 20 C 4.826462 4.348071 3.566479 4.539235 11.488928 21 C 5.803438 4.364775 3.775946 2.407839 9.942341 22 C 7.095513 5.405907 5.046432 1.298652 8.870163 23 C 9.185222 7.244006 7.167327 2.302058 7.769852 24 C 9.314419 7.569953 7.250372 1.377246 6.861859 25 C 10.647029 8.982405 8.576055 2.457541 5.387468 26 C 11.821553 10.041758 9.746726 3.742257 4.826927 27 C 13.057375 11.341472 10.977505 4.877228 3.506013 28 C 13.241482 11.693450 11.178462 5.071665 2.591401 29 C 12.211835 10.805482 10.180989 4.217654 3.507826 30 C 10.884023 9.434199 8.843541 2.833511 4.829296 31 C 14.601664 13.098227 12.546134 6.472157 1.157151 32 H 2.148969 2.100109 3.132390 8.598965 16.208695 33 H 2.146983 3.227234 2.130126 7.348908 14.522844 34 H 5.892563 4.291992 4.494374 4.142095 11.259168 35 H 7.542547 7.051514 6.640005 5.535774 11.013867 36 H 6.064781 4.910279 4.056526 2.556878 9.689334 37 H 10.036660 8.013122 8.054164 3.344688 7.737957 38 H 11.858701 9.955426 9.802873 4.102070 5.627722 39 H 13.965124 12.178896 11.884052 5.842891 3.486026 40 H 12.533769 11.280719 10.550572 4.846728 3.489232 41 H 10.109196 8.807049 8.109429 2.452340 5.647430 42 H 3.933143 3.308163 2.067133 4.951215 12.111481 43 H 4.152105 2.772328 2.082440 5.053850 12.336771 11 12 13 14 15 11 C 0.000000 12 C 2.090558 0.000000 13 C 3.480929 2.540624 0.000000 14 C 4.074981 3.610888 1.516155 0.000000 15 C 4.744186 4.148156 2.689489 1.559406 0.000000 16 C 5.148448 5.061165 3.900200 2.590406 1.483023 17 C 5.898802 5.761466 4.990720 3.821323 2.454545 18 C 6.479814 5.908647 5.304325 4.364634 2.818367 19 C 5.932351 4.986385 4.493283 3.867073 2.425025 20 C 4.977649 3.930309 3.169698 2.667501 1.472941 21 C 5.512568 4.808233 2.595601 1.470841 1.576729 22 C 6.628142 6.180931 3.869491 2.619194 2.688747 23 C 8.499747 8.397565 6.064006 4.791327 4.901585 24 C 8.811825 8.385860 6.018457 4.834564 4.749283 25 C 10.215334 9.658253 7.290775 6.184985 5.984951 26 C 11.294838 10.883434 8.486357 7.339910 7.198827 27 C 12.588221 12.073597 9.681852 8.584739 8.373039 28 C 12.909451 12.179243 9.844583 8.843397 8.523642 29 C 11.984580 11.104771 8.841173 7.917933 7.532729 30 C 10.620217 9.802050 7.517062 6.550522 6.205391 31 C 14.306906 13.514939 11.199939 10.235858 9.880403 32 H 1.080490 3.134477 4.463560 4.897969 5.530239 33 H 3.148478 1.079843 2.882917 4.049432 4.421776 34 H 5.199258 5.469672 4.173244 2.767713 2.221491 35 H 7.546675 6.960051 6.336239 5.359805 3.803008 36 H 5.990120 4.919430 2.755305 2.180301 2.208203 37 H 9.262984 9.314681 7.004060 5.731565 5.879556 38 H 11.217554 11.002584 8.605307 7.405460 7.369540 39 H 13.435891 13.014499 10.605631 9.483108 9.308652 40 H 12.417411 11.380418 9.210777 8.390211 7.932300 41 H 9.948706 8.986559 6.786835 5.913886 5.502265 42 H 4.146733 2.668448 1.085568 2.172809 2.893197 43 H 3.889132 3.185478 1.093143 2.118467 3.549301 16 17 18 19 20 16 C 0.000000 17 C 1.343585 0.000000 18 C 2.412674 1.450529 0.000000 19 C 2.756080 2.366563 1.343793 0.000000 20 C 2.439356 2.729077 2.351893 1.328591 0.000000 21 C 2.641273 3.735092 4.062445 3.636588 2.647846 22 C 3.126262 4.172580 4.688753 4.610243 3.885655 23 C 4.788612 5.656849 6.389587 6.669546 6.161531 24 C 4.880569 5.632795 6.062437 6.221669 5.788342 25 C 6.132504 6.712507 6.954312 7.133741 6.846978 26 C 7.190521 7.746850 8.098726 8.398009 8.142802 27 C 8.396847 8.852527 9.071016 9.366399 9.200273 28 C 8.689825 9.057918 9.053497 9.246558 9.153841 29 C 7.843842 8.197136 8.050798 8.119888 8.028028 30 C 6.538359 6.991151 6.941754 6.986909 6.796312 31 C 10.051439 10.348723 10.260789 10.456303 10.431091 32 H 5.705482 6.393190 7.101466 6.700397 5.841680 33 H 5.500418 6.100111 5.994411 4.900028 3.901254 34 H 1.081341 2.107278 3.396927 3.837062 3.427445 35 H 3.303407 2.189058 1.088219 2.158331 3.323908 36 H 3.480394 4.387876 4.377937 3.701204 2.720738 37 H 5.620396 6.437416 7.258008 7.640087 7.172798 38 H 7.230368 7.850324 8.384929 8.760407 8.453127 39 H 9.249907 9.700252 9.989668 10.349472 10.190786 40 H 8.343433 8.616894 8.293077 8.271040 8.245959 41 H 5.999662 6.438699 6.245771 6.145975 5.942228 42 H 4.296131 5.227153 5.242695 4.226915 2.929827 43 H 4.684969 5.877456 6.283102 5.520197 4.196634 21 22 23 24 25 21 C 0.000000 22 C 1.477080 0.000000 23 C 3.889369 2.424002 0.000000 24 C 3.614530 2.219532 1.365062 0.000000 25 C 4.861977 3.587591 2.540019 1.474542 0.000000 26 C 6.101541 4.727614 3.027288 2.508200 1.398986 27 C 7.280778 5.975367 4.409584 3.777412 2.419836 28 C 7.444423 6.306803 5.214715 4.270474 2.796068 29 C 6.473238 5.510021 4.953702 3.761420 2.419473 30 C 5.115093 4.125911 3.772379 2.483501 1.398226 31 C 8.820170 7.723166 6.625477 5.704713 4.230318 32 H 6.345797 7.349122 9.047460 9.483557 10.918473 33 H 5.014442 6.460464 8.787229 8.611579 9.788094 34 H 2.965324 3.098499 4.346625 4.736762 6.078161 35 H 4.883915 5.320157 6.782346 6.368779 7.078992 36 H 1.084838 2.122463 4.471958 3.900290 4.928334 37 H 4.931564 3.482486 1.079474 2.207542 2.944403 38 H 6.306719 4.853570 2.728105 2.737249 2.159625 39 H 8.227599 6.870753 5.069686 4.651729 3.402483 40 H 6.926504 6.141667 5.894735 4.628785 3.402147 41 H 4.449529 3.719944 4.035146 2.670394 2.141893 42 H 2.762195 4.151197 6.480636 6.206910 7.346819 43 H 3.051754 4.063313 6.029628 6.067254 7.332014 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407783 2.782373 2.407172 1.384344 0.000000 31 C 3.717929 2.453039 1.434250 2.453833 3.719518 32 H 11.931752 13.254673 13.654253 12.787047 11.411548 33 H 11.074168 12.194109 12.177103 11.026332 9.779072 34 H 6.994382 8.272619 8.735648 8.028631 6.704363 35 H 8.162355 9.021069 8.932902 7.958963 6.975604 36 H 6.258296 7.315339 7.290518 6.190769 4.903088 37 H 2.915091 4.250962 5.292161 5.314285 4.314796 38 H 1.083908 2.129260 3.382668 3.865351 3.396209 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152394 1.083916 2.146195 41 H 3.385143 3.864918 3.392053 2.145467 1.082608 42 H 8.624799 9.730499 9.738280 8.632165 7.368916 43 H 8.453503 9.654760 9.878982 8.944685 7.635759 31 32 33 34 35 31 C 0.000000 32 H 15.066421 0.000000 33 H 13.464110 4.163298 0.000000 34 H 10.128015 5.620392 6.060828 0.000000 35 H 10.055129 8.140107 6.989714 4.186901 0.000000 36 H 8.604257 6.918942 4.896855 3.974035 5.129417 37 H 6.632297 9.730540 9.760167 5.052134 7.595325 38 H 4.580443 11.775464 11.294007 6.874565 8.503308 39 H 2.671840 14.059674 13.176016 9.046212 9.917115 40 H 2.673136 13.268651 11.201354 8.646973 8.143891 41 H 4.596567 10.791870 8.889314 6.311479 6.327218 42 H 11.039522 5.196858 2.577294 4.782197 6.219410 43 H 11.231811 4.791705 3.555901 4.773889 7.296201 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622499 2.247647 0.000000 39 H 8.319404 4.699701 2.453089 0.000000 40 H 6.500003 6.336034 4.949236 4.294402 0.000000 41 H 4.083660 4.785572 4.287523 4.948721 2.478526 42 H 2.503774 7.484793 8.875048 10.707080 8.879207 43 H 3.185562 6.905757 8.517529 10.538112 9.360101 41 42 43 41 H 0.000000 42 H 6.531162 0.000000 43 H 6.982603 1.777255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186441 0.0636851 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3948177958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000599 -0.000439 0.000293 Rot= 1.000000 0.000009 -0.000004 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2087 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004463 0.000002735 -0.000001598 2 9 -0.000006796 -0.000002756 -0.000002140 3 9 -0.000006493 -0.000003820 0.000003518 4 8 -0.000000525 -0.000001183 -0.000002331 5 1 -0.000001860 0.000000281 0.000001260 6 7 0.000004804 -0.000002986 -0.000007453 7 7 -0.000002216 0.000002458 0.000004950 8 7 0.000000172 -0.000008283 -0.000010830 9 7 -0.000002923 0.000000199 0.000000114 10 7 0.000003262 -0.000005222 -0.000011758 11 6 -0.000000623 0.000003388 0.000003192 12 6 -0.000004339 0.000001038 0.000011734 13 6 -0.000002052 -0.000001194 0.000003551 14 6 0.000008609 0.000001574 -0.000002870 15 6 -0.000005390 -0.000002334 0.000006498 16 6 -0.000002140 0.000000221 -0.000001500 17 6 0.000011370 0.000007673 0.000002547 18 6 -0.000002578 -0.000001370 -0.000001141 19 6 -0.000001951 -0.000001018 0.000000412 20 6 0.000016108 0.000004919 -0.000004491 21 6 -0.000000586 -0.000000069 0.000000090 22 6 0.000002197 -0.000002945 -0.000000636 23 6 0.000002418 0.000000619 0.000003583 24 6 -0.000001899 0.000000792 -0.000002165 25 6 -0.000000320 0.000002427 0.000000690 26 6 -0.000000433 0.000000233 -0.000000971 27 6 -0.000000540 0.000001055 -0.000000092 28 6 -0.000000240 -0.000001277 -0.000000898 29 6 -0.000000228 0.000000907 0.000001889 30 6 -0.000000406 -0.000003603 -0.000001686 31 6 -0.000003699 0.000006013 0.000012160 32 1 0.000000289 0.000000341 -0.000000445 33 1 0.000001186 -0.000000340 -0.000001097 34 1 -0.000000021 0.000000287 -0.000000350 35 1 0.000002605 0.000002477 0.000000660 36 1 0.000001364 -0.000000014 -0.000000854 37 1 -0.000000900 -0.000001232 -0.000001282 38 1 -0.000001172 -0.000000231 -0.000000458 39 1 -0.000001046 0.000000151 -0.000000297 40 1 0.000000457 -0.000000314 0.000000079 41 1 0.000000448 0.000000436 0.000000115 42 1 -0.000000625 0.000000279 -0.000000514 43 1 0.000001175 -0.000000311 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016108 RMS 0.000003781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013270 RMS 0.000001725 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.90D-09 DEPred=-2.35D-09 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.50D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00045 0.00250 0.00424 0.01043 0.01097 Eigenvalues --- 0.01361 0.01458 0.01558 0.01774 0.01803 Eigenvalues --- 0.01869 0.01888 0.01968 0.02088 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02225 0.02235 0.02239 0.02339 0.02398 Eigenvalues --- 0.02427 0.02524 0.02534 0.02553 0.02637 Eigenvalues --- 0.02999 0.03577 0.04650 0.05470 0.05517 Eigenvalues --- 0.05685 0.05796 0.06192 0.06645 0.07309 Eigenvalues --- 0.08371 0.09044 0.09266 0.11195 0.12851 Eigenvalues --- 0.13061 0.15684 0.15890 0.15977 0.15994 Eigenvalues --- 0.16000 0.16000 0.16006 0.16040 0.16205 Eigenvalues --- 0.16809 0.17534 0.17965 0.20384 0.21198 Eigenvalues --- 0.22035 0.22697 0.22923 0.23293 0.23654 Eigenvalues --- 0.23934 0.24183 0.24375 0.24594 0.24994 Eigenvalues --- 0.25098 0.25707 0.25853 0.26102 0.28199 Eigenvalues --- 0.29521 0.30357 0.30857 0.31756 0.32978 Eigenvalues --- 0.33308 0.33924 0.34380 0.34990 0.35082 Eigenvalues --- 0.35247 0.35342 0.35366 0.35441 0.35474 Eigenvalues --- 0.35500 0.35636 0.35704 0.35820 0.35939 Eigenvalues --- 0.35975 0.36154 0.36982 0.40584 0.42199 Eigenvalues --- 0.42739 0.43964 0.45079 0.46021 0.46155 Eigenvalues --- 0.46919 0.47451 0.48238 0.49242 0.49715 Eigenvalues --- 0.50814 0.51513 0.51852 0.52631 0.53978 Eigenvalues --- 0.54903 0.56429 0.58289 0.58747 0.62681 Eigenvalues --- 0.64901 0.66691 1.38347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.74608844D-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: 0.91250 0.08750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009718 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 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53751 0.00001 -0.00000 0.00001 0.00001 2.53752 R4 2.56010 -0.00001 0.00000 -0.00002 -0.00002 2.56008 R5 1.85443 -0.00000 0.00000 -0.00001 -0.00001 1.85442 R6 2.60809 0.00000 -0.00000 0.00001 0.00001 2.60810 R7 2.55673 -0.00000 -0.00000 0.00001 0.00000 2.55673 R8 2.49362 0.00000 -0.00000 0.00001 0.00001 2.49363 R9 2.56078 -0.00001 0.00000 -0.00001 -0.00001 2.56077 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53412 -0.00000 0.00000 -0.00001 -0.00001 2.53411 R12 2.74610 0.00000 -0.00000 0.00000 0.00000 2.74610 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18670 -0.00001 -0.00000 -0.00001 -0.00001 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86512 -0.00000 -0.00000 -0.00001 -0.00001 2.86511 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94685 -0.00000 0.00000 -0.00001 -0.00001 2.94684 R22 2.77949 0.00000 0.00000 0.00000 0.00000 2.77949 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78346 0.00000 -0.00000 0.00001 0.00001 2.78346 R25 2.97959 -0.00000 -0.00000 -0.00000 -0.00000 2.97958 R26 2.53901 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53940 0.00000 0.00000 -0.00000 -0.00000 2.53940 R30 2.05644 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51068 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 -0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 -0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00001 -0.00001 2.64226 R39 2.61418 0.00000 -0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61603 0.00000 -0.00000 0.00001 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 -0.00000 0.00000 0.00000 2.04584 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87104 0.00000 0.00000 -0.00001 -0.00001 1.87103 A3 1.79638 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2.12170 A59 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 0.00000 2.07360 A61 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A65 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A66 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A67 2.09180 -0.00000 -0.00000 0.00000 0.00000 2.09180 A68 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A69 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09685 A70 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A71 2.09122 0.00000 -0.00000 0.00000 0.00000 2.09123 A72 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A73 2.10841 0.00000 -0.00000 0.00000 0.00000 2.10841 A74 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A75 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A76 3.14097 -0.00000 0.00000 -0.00002 -0.00001 3.14096 A77 3.14203 0.00000 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0.00131 D92 -3.13819 0.00000 0.00001 0.00001 0.00001 -3.13818 D93 3.14065 0.00000 -0.00000 -0.00000 -0.00001 3.14064 D94 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 -0.00001 -0.00000 -0.00001 3.13860 D100 -0.00187 -0.00000 -0.00000 -0.00000 -0.00001 -0.00188 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 -0.00000 -0.00000 -0.00001 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.418216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683614 5.295393 7.292326 2 9 0 -1.137243 7.903315 3.757229 3 9 0 3.818466 9.714476 3.897168 4 8 0 3.133860 5.686805 4.876757 5 1 0 3.390544 5.429189 3.965311 6 7 0 5.357628 7.367942 0.980761 7 7 0 4.538881 5.974490 2.543879 8 7 0 5.011202 7.105348 3.122130 9 7 0 2.005088 7.550187 8.468286 10 7 0 -0.404046 9.354654 15.459188 11 6 0 4.766746 6.183575 1.261196 12 6 0 5.489015 7.921472 2.171396 13 6 0 4.924869 7.275121 4.562769 14 6 0 3.516355 7.001202 5.052428 15 6 0 2.372891 8.051395 4.906421 16 6 0 1.033188 7.531619 4.539828 17 6 0 0.076982 8.365169 4.097017 18 6 0 0.271862 9.797757 4.214265 19 6 0 1.548577 10.216258 4.189061 20 6 0 2.585762 9.405081 4.366245 21 6 0 3.014491 7.630071 6.283701 22 6 0 2.263902 6.939228 7.351933 23 6 0 1.049493 5.495509 8.873997 24 6 0 1.314114 6.747673 9.348816 25 6 0 0.937951 7.291313 10.666857 26 6 0 0.268669 6.512001 11.616538 27 6 0 -0.078705 7.037696 12.848072 28 6 0 0.241657 8.363894 13.153369 29 6 0 0.910857 9.151718 12.213470 30 6 0 1.253434 8.616102 10.983766 31 6 0 -0.115753 8.912669 14.429369 32 1 0 4.497012 5.456136 0.509175 33 1 0 5.909318 8.892164 2.388573 34 1 0 0.829918 6.474752 4.644773 35 1 0 -0.578256 10.415017 4.498003 36 1 0 3.615411 8.436306 6.690833 37 1 0 0.527290 4.685138 9.359660 38 1 0 0.014770 5.481113 11.398221 39 1 0 -0.596958 6.426352 13.577662 40 1 0 1.158889 10.179861 12.450693 41 1 0 1.771655 9.219626 10.249431 42 1 0 5.255213 8.280383 4.805214 43 1 0 5.586388 6.550826 5.045213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220671 0.000000 3 F 5.967661 5.278157 0.000000 4 O 2.844537 4.940504 4.201240 0.000000 5 H 3.741729 5.163861 4.307139 0.981318 0.000000 6 N 7.591422 7.083696 4.047305 4.790631 4.066414 7 N 5.582246 6.116451 4.042015 2.738460 1.906961 8 N 5.633765 6.232454 2.971676 2.935199 2.479313 9 N 2.563264 5.673889 5.372858 4.200643 5.166711 10 N 9.355938 11.814391 12.314194 11.745542 12.724677 11 C 6.831479 6.636624 4.507200 3.998172 3.126543 12 C 6.899368 6.813405 2.997313 4.226046 3.719298 13 C 4.677129 6.147579 2.760001 2.414342 2.473574 14 C 3.359444 4.913993 2.964415 1.380145 1.915430 15 C 3.709877 3.696432 2.423658 2.484198 2.966019 16 C 3.605551 2.336963 3.596616 2.815969 3.210515 17 C 4.713256 1.342799 3.982370 4.138372 4.429110 18 C 5.633718 2.404864 3.561725 5.052707 5.373318 19 C 5.819227 3.570689 2.342943 4.847886 5.134096 20 C 5.124973 4.060415 1.354738 3.792968 4.076289 21 C 2.870414 4.867713 3.269046 2.402088 3.218731 22 C 1.744271 5.041742 4.696176 2.907213 3.875403 23 C 1.715762 6.063058 7.087716 4.512107 5.438760 24 C 2.544562 6.213736 6.692844 4.943301 5.918791 25 C 3.990885 7.240438 7.745822 6.397008 7.375190 26 C 4.709673 8.104387 9.079955 7.369866 8.334258 27 C 6.083396 9.193108 10.122834 8.699847 9.670906 28 C 6.771024 9.507941 10.014733 9.167003 10.146348 29 C 6.299687 8.789837 8.827896 8.412771 9.382866 30 C 4.983863 7.645014 7.616146 7.029391 7.998897 31 C 8.201207 10.768325 11.271567 10.593328 11.572608 32 H 7.345215 6.948624 5.483830 4.581175 3.629032 33 H 7.405411 7.246038 2.706237 4.916152 4.563170 34 H 3.021459 2.588098 4.470586 2.445981 2.848100 35 H 6.255785 2.677660 4.492541 6.023226 6.394812 36 H 3.736170 5.610511 3.078881 3.329042 4.064700 37 H 2.446093 6.671924 8.121878 5.281474 6.152303 38 H 4.435979 8.098084 9.415692 7.231910 8.163743 39 H 6.781263 9.945564 11.136413 9.495877 10.454272 40 H 7.123350 9.275302 8.969544 9.025108 9.977518 41 H 4.914451 7.234851 6.692201 6.572827 7.515210 42 H 5.277519 6.488756 2.223829 3.351403 3.508808 43 H 4.675176 6.978206 3.801610 2.605725 2.691837 6 7 8 9 10 6 N 0.000000 7 N 2.248420 0.000000 8 N 2.185046 1.355101 0.000000 9 N 8.205838 6.633365 6.149471 0.000000 10 N 15.708876 14.235984 13.659697 7.611356 0.000000 11 C 1.352963 1.319438 2.091052 7.838147 15.439425 12 C 1.319572 2.198234 1.340991 7.205999 14.606423 13 C 3.609249 2.432394 1.453175 4.884040 12.306655 14 C 4.483665 2.896983 2.443658 3.775368 11.367012 15 C 4.978611 3.819248 3.322557 3.615712 10.989575 16 C 5.603082 4.324158 4.244545 4.046939 11.163401 17 C 6.212144 5.294915 5.184985 4.846626 11.415314 18 C 6.498043 5.967831 5.559062 5.113936 11.273930 19 C 5.737157 5.444368 4.775550 5.062422 11.470435 20 C 4.826456 4.347947 3.566420 4.539225 11.488903 21 C 5.803463 4.364743 3.775940 2.407839 9.942341 22 C 7.095546 5.405889 5.046433 1.298653 8.870164 23 C 9.185271 7.244007 7.167335 2.302056 7.769847 24 C 9.314456 7.569947 7.250380 1.377246 6.861857 25 C 10.647059 8.982398 8.576063 2.457541 5.387465 26 C 11.821586 10.041752 9.746726 3.742255 4.826923 27 C 13.057406 11.341468 10.977508 4.877229 3.506005 28 C 13.241505 11.693445 11.178473 5.071667 2.591398 29 C 12.211854 10.805476 10.181008 4.217658 3.507826 30 C 10.884044 9.434191 8.843558 2.833512 4.829297 31 C 14.601683 13.098221 12.546145 6.472158 1.157148 32 H 2.148966 2.100111 3.132383 8.598965 16.208693 33 H 2.146986 3.227233 2.130124 7.348934 14.522859 34 H 5.892616 4.291902 4.494355 4.142081 11.259133 35 H 7.542571 7.051381 6.639953 5.535709 11.013733 36 H 6.064787 4.910250 4.056516 2.556890 9.689348 37 H 10.036710 8.013124 8.054171 3.344688 7.737959 38 H 11.858741 9.955419 9.802865 4.102067 5.627716 39 H 13.965157 12.178891 11.884050 5.842890 3.486017 40 H 12.533780 11.280712 10.550595 4.846731 3.489237 41 H 10.109213 8.807041 8.109455 2.452345 5.647431 42 H 3.933126 3.308158 2.067129 4.951222 12.111500 43 H 4.152081 2.772382 2.082447 5.053896 12.336841 11 12 13 14 15 11 C 0.000000 12 C 2.090556 0.000000 13 C 3.480929 2.540609 0.000000 14 C 4.074977 3.610904 1.516149 0.000000 15 C 4.744151 4.148188 2.689478 1.559402 0.000000 16 C 5.148409 5.061210 3.900191 2.590409 1.483024 17 C 5.898739 5.761508 4.990704 3.821322 2.454543 18 C 6.479731 5.908675 5.304302 4.364628 2.818365 19 C 5.932246 4.986388 4.493250 3.867059 2.425022 20 C 4.977562 3.930309 3.169664 2.667487 1.472946 21 C 5.512560 4.808246 2.595600 1.470843 1.576727 22 C 6.628147 6.180948 3.869497 2.619199 2.688741 23 C 8.499774 8.397589 6.064012 4.791337 4.901591 24 C 8.811838 8.385878 6.018471 4.834573 4.749271 25 C 10.215342 9.658267 7.290793 6.184993 5.984931 26 C 11.294852 10.883443 8.486354 7.339914 7.198831 27 C 12.588234 12.073606 9.681857 8.584746 8.373036 28 C 12.909454 12.179253 9.844608 8.843406 8.523612 29 C 11.984576 11.104786 8.841217 7.917945 7.532676 30 C 10.620213 9.802066 7.517104 6.550533 6.205336 31 C 14.306906 13.514947 11.199966 10.235866 9.880369 32 H 1.080490 3.134475 4.463563 4.897965 5.530193 33 H 3.148477 1.079844 2.882897 4.049461 4.421851 34 H 5.199230 5.469714 4.173240 2.767720 2.221492 35 H 7.546594 6.960075 6.336208 5.359792 3.802997 36 H 5.990103 4.919426 2.755301 2.180300 2.208198 37 H 9.263014 9.314704 7.004061 5.731571 5.879564 38 H 11.217576 11.002591 8.605286 7.405462 7.369570 39 H 13.435908 13.014505 10.605625 9.483112 9.308662 40 H 12.417399 11.380433 9.210834 8.390224 7.932226 41 H 9.948696 8.986579 6.786898 5.913901 5.502182 42 H 4.146718 2.668422 1.085568 2.172797 2.893175 43 H 3.889148 3.185432 1.093144 2.118473 3.549301 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412673 1.450529 0.000000 19 C 2.756075 2.366558 1.343793 0.000000 20 C 2.439360 2.729080 2.351899 1.328592 0.000000 21 C 2.641278 3.735092 4.062443 3.636590 2.647850 22 C 3.126263 4.172577 4.688750 4.610247 3.885661 23 C 4.788635 5.656877 6.389613 6.669572 6.161551 24 C 4.880559 5.632777 6.062419 6.221666 5.788344 25 C 6.132479 6.712468 6.954271 7.133724 6.846971 26 C 7.190545 7.746881 8.098757 8.398042 8.142825 27 C 8.396855 8.852535 9.071023 9.366418 9.200288 28 C 8.689780 9.057849 9.053423 9.246519 9.153822 29 C 7.843753 8.197000 8.050650 8.119795 8.027979 30 C 6.538267 6.991016 6.941609 6.986818 6.796262 31 C 10.051388 10.348643 10.260701 10.456255 10.431066 32 H 5.705425 6.393102 7.101356 6.700269 5.841578 33 H 5.500511 6.100216 5.994510 4.900106 3.901319 34 H 1.081342 2.107279 3.396929 3.837058 3.427447 35 H 3.303406 2.189065 1.088218 2.158326 3.323905 36 H 3.480395 4.387871 4.377928 3.701202 2.720737 37 H 5.620424 6.437454 7.258045 7.640119 7.172822 38 H 7.230443 7.850428 8.385031 8.760489 8.453178 39 H 9.249942 9.700301 9.989716 10.349519 10.190817 40 H 8.343307 8.616701 8.292863 8.270898 8.245882 41 H 5.999522 6.438494 6.245547 6.145822 5.942142 42 H 4.296111 5.227122 5.242656 4.226868 2.929780 43 H 4.684976 5.877454 6.283091 5.520173 4.196609 21 22 23 24 25 21 C 0.000000 22 C 1.477081 0.000000 23 C 3.889371 2.424003 0.000000 24 C 3.614532 2.219534 1.365061 0.000000 25 C 4.861978 3.587593 2.540019 1.474542 0.000000 26 C 6.101539 4.727614 3.027289 2.508199 1.398986 27 C 7.280778 5.975370 4.409585 3.777413 2.419837 28 C 7.444423 6.306806 5.214715 4.270475 2.796068 29 C 6.473240 5.510025 4.953702 3.761421 2.419474 30 C 5.115094 4.125913 3.772375 2.483499 1.398223 31 C 8.820170 7.723169 6.625477 5.704713 4.230318 32 H 6.345788 7.349128 9.047496 9.483573 10.918484 33 H 5.014471 6.460492 8.787257 8.611604 9.788115 34 H 2.965334 3.098510 4.346661 4.736765 6.078152 35 H 4.883900 5.320140 6.782363 6.368741 7.078925 36 H 1.084839 2.122468 4.471960 3.900298 4.928343 37 H 4.931564 3.482486 1.079475 2.207546 2.944410 38 H 6.306716 4.853570 2.728107 2.737249 2.159625 39 H 8.227598 6.870754 5.069688 4.651729 3.402483 40 H 6.926505 6.141670 5.894733 4.628785 3.402146 41 H 4.449532 3.719949 4.035144 2.670394 2.141892 42 H 2.762185 4.151194 6.480632 6.206914 7.346827 43 H 3.051766 4.063339 6.029651 6.067296 7.332064 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406675 1.398084 0.000000 29 C 2.781517 2.418893 1.397107 0.000000 30 C 2.407780 2.782372 2.407172 1.384347 0.000000 31 C 3.717930 2.453039 1.434250 2.453831 3.719518 32 H 11.931775 13.254694 13.654257 12.787038 11.411540 33 H 11.074179 12.194121 12.177121 11.026358 9.779100 34 H 6.994419 8.272642 8.735623 8.028565 6.704294 35 H 8.162375 9.021059 8.932789 7.958757 6.975407 36 H 6.258291 7.315340 7.290530 6.190795 4.903115 37 H 2.915101 4.250974 5.292169 5.314291 4.314798 38 H 1.083909 2.129262 3.382669 3.865352 3.396206 39 H 2.145379 1.083803 2.153455 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083915 2.146197 41 H 3.385142 3.864918 3.392054 2.145468 1.082609 42 H 8.624786 9.730494 9.738296 8.632201 7.368951 43 H 8.453518 9.654788 9.879046 8.944783 7.635854 31 32 33 34 35 31 C 0.000000 32 H 15.066421 0.000000 33 H 13.464126 4.163296 0.000000 34 H 10.127984 5.620350 6.060909 0.000000 35 H 10.054999 8.140000 6.989806 4.186906 0.000000 36 H 8.604270 6.918925 4.896862 3.974043 5.129390 37 H 6.632306 9.730582 9.760192 5.052174 7.595358 38 H 4.580445 11.775502 11.294013 6.874652 8.503417 39 H 2.671842 14.059702 13.176022 9.046260 9.917158 40 H 2.673134 13.268629 11.201384 8.646875 8.143602 41 H 4.596566 10.791850 8.889351 6.311370 6.326924 42 H 11.039539 5.196845 2.577263 4.782183 6.219358 43 H 11.231879 4.791735 3.555824 4.773902 7.296181 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622484 2.247662 0.000000 39 H 8.319398 4.699713 2.453090 0.000000 40 H 6.500037 6.336039 4.949236 4.294402 0.000000 41 H 4.083705 4.785575 4.287523 4.948720 2.478525 42 H 2.503761 7.484786 8.875015 10.707062 8.879259 43 H 3.185569 6.905774 8.517507 10.538119 9.360224 41 42 43 41 H 0.000000 42 H 6.531221 0.000000 43 H 6.982734 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186479 0.0636852 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3976137429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000032 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1686 196. 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 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001257 0.000002093 -0.000001670 2 9 -0.000002522 0.000000095 -0.000000949 3 9 -0.000002740 -0.000000808 0.000001784 4 8 -0.000001515 0.000000735 0.000003769 5 1 -0.000000019 -0.000001309 -0.000002895 6 7 -0.000000124 -0.000002434 -0.000001747 7 7 -0.000000794 0.000000670 0.000002427 8 7 -0.000000715 -0.000004520 -0.000004213 9 7 -0.000000906 -0.000000015 0.000000120 10 7 0.000001359 -0.000001843 -0.000005508 11 6 0.000001549 0.000003047 -0.000000936 12 6 0.000000721 -0.000000130 0.000004451 13 6 -0.000000566 -0.000000512 0.000002694 14 6 0.000003996 -0.000001873 -0.000002110 15 6 -0.000002898 0.000000476 0.000004797 16 6 -0.000000314 -0.000000910 -0.000000704 17 6 0.000005395 0.000005015 0.000001001 18 6 -0.000001181 0.000000095 -0.000001171 19 6 -0.000000779 -0.000002547 0.000001548 20 6 0.000008007 0.000003620 -0.000002978 21 6 -0.000000993 0.000000336 -0.000001162 22 6 -0.000000319 -0.000001810 0.000000019 23 6 -0.000000196 -0.000000322 0.000002280 24 6 -0.000000802 0.000000685 -0.000001866 25 6 -0.000000664 0.000000574 0.000000170 26 6 -0.000001225 0.000000223 0.000001062 27 6 -0.000000155 -0.000000351 -0.000002003 28 6 0.000000173 0.000000597 -0.000001208 29 6 -0.000000166 -0.000001256 -0.000000149 30 6 0.000000223 0.000000398 -0.000000011 31 6 -0.000001923 0.000001966 0.000006570 32 1 -0.000000100 0.000000130 0.000000041 33 1 0.000001062 -0.000001002 -0.000000828 34 1 -0.000000214 0.000000899 0.000000105 35 1 0.000001740 0.000001956 0.000000160 36 1 0.000000965 -0.000000706 -0.000000217 37 1 -0.000001016 -0.000000271 -0.000000951 38 1 -0.000001176 0.000000121 -0.000000485 39 1 -0.000001175 0.000000078 -0.000000188 40 1 0.000000565 0.000000132 0.000000170 41 1 0.000000227 -0.000000064 0.000000414 42 1 0.000000367 -0.000000772 -0.000000220 43 1 0.000000103 -0.000000487 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008007 RMS 0.000001957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005943 RMS 0.000000907 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.84D-09 DEPred=-1.42D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.03D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00066 0.00235 0.00354 0.01029 0.01114 Eigenvalues --- 0.01328 0.01458 0.01540 0.01756 0.01803 Eigenvalues --- 0.01872 0.01888 0.01978 0.02082 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02336 0.02407 Eigenvalues --- 0.02427 0.02506 0.02534 0.02555 0.02634 Eigenvalues --- 0.03014 0.03717 0.04651 0.05419 0.05550 Eigenvalues --- 0.05736 0.05853 0.06283 0.06683 0.07406 Eigenvalues --- 0.08497 0.08979 0.09263 0.10744 0.12762 Eigenvalues --- 0.13198 0.14967 0.15831 0.15987 0.15996 Eigenvalues --- 0.15999 0.16001 0.16005 0.16032 0.16143 Eigenvalues --- 0.16748 0.17167 0.17942 0.20239 0.21336 Eigenvalues --- 0.22047 0.22672 0.22766 0.23113 0.23641 Eigenvalues --- 0.23898 0.24053 0.24387 0.24702 0.24996 Eigenvalues --- 0.25089 0.25457 0.25929 0.26086 0.28041 Eigenvalues --- 0.29073 0.30160 0.31132 0.31660 0.33111 Eigenvalues --- 0.33323 0.33750 0.34375 0.34995 0.35098 Eigenvalues --- 0.35260 0.35343 0.35377 0.35433 0.35474 Eigenvalues --- 0.35509 0.35616 0.35685 0.35835 0.35889 Eigenvalues --- 0.35970 0.36137 0.36717 0.40526 0.42219 Eigenvalues --- 0.42743 0.43316 0.46005 0.46084 0.46648 Eigenvalues --- 0.46844 0.47624 0.48349 0.49460 0.50001 Eigenvalues --- 0.50722 0.51199 0.51851 0.52628 0.54506 Eigenvalues --- 0.55083 0.56317 0.58673 0.59009 0.64654 Eigenvalues --- 0.65708 0.67301 1.34172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.50723794D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.56364372D-04 Quartic linear search produced a step of 0.40037. Iteration 1 RMS(Cart)= 0.00007221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53752 0.00000 0.00001 0.00001 0.00001 2.53753 R4 2.56008 -0.00000 -0.00001 -0.00001 -0.00001 2.56007 R5 1.85442 0.00000 -0.00000 0.00000 -0.00000 1.85442 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55673 -0.00000 0.00000 -0.00000 -0.00000 2.55673 R8 2.49363 0.00000 0.00000 0.00000 0.00001 2.49364 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00001 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53411 -0.00000 -0.00000 -0.00000 -0.00001 2.53410 R12 2.74610 0.00000 0.00000 0.00000 0.00001 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00001 -0.00000 -0.00000 -0.00001 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86511 -0.00000 -0.00000 -0.00000 -0.00001 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94684 0.00000 -0.00000 0.00001 0.00001 2.94685 R22 2.77949 0.00000 0.00000 0.00000 0.00000 2.77949 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78346 0.00000 0.00000 0.00000 0.00001 2.78347 R25 2.97958 -0.00000 -0.00000 -0.00001 -0.00001 2.97957 R26 2.53900 0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00001 2.74110 R29 2.53940 -0.00000 -0.00000 -0.00000 -0.00000 2.53940 R30 2.05643 0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51068 0.00000 0.00000 0.00000 0.00000 2.51068 R32 2.79128 -0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 -0.00000 0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 -0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 -0.00000 0.00000 -0.00000 2.64370 R38 2.64226 0.00000 -0.00000 -0.00000 -0.00000 2.64225 R39 2.61418 -0.00000 0.00000 -0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 -0.00000 0.00000 -0.00000 2.64200 R42 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 -0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 -0.00000 0.00000 -0.00000 2.04830 R47 2.04584 -0.00000 0.00000 -0.00000 0.00000 2.04584 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87103 0.00000 -0.00000 0.00000 0.00000 1.87103 A3 1.79637 -0.00000 -0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 -0.00000 0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A7 2.28224 -0.00000 -0.00001 -0.00001 -0.00002 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99944 0.00000 0.00000 -0.00000 0.00000 1.99945 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12565 A12 1.92723 0.00000 -0.00000 0.00000 0.00000 1.92723 A13 2.21092 -0.00000 -0.00000 -0.00001 -0.00001 2.21092 A14 2.14501 0.00000 0.00000 0.00001 0.00001 2.14502 A15 1.93292 0.00000 -0.00000 0.00000 0.00000 1.93292 A16 1.88758 -0.00000 -0.00000 -0.00000 -0.00001 1.88758 A17 1.90093 0.00000 0.00000 0.00000 0.00001 1.90093 A18 1.95830 0.00000 -0.00000 0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00001 -0.00000 0.00001 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96971 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 -0.00000 0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00001 -0.00001 2.00333 A24 2.12857 0.00000 -0.00000 0.00001 0.00000 2.12858 A25 2.10609 0.00000 0.00000 0.00000 0.00000 2.10610 A26 2.03702 -0.00000 0.00000 -0.00000 -0.00000 2.03702 A27 2.14993 0.00000 -0.00001 -0.00000 -0.00001 2.14991 A28 1.94122 -0.00000 -0.00000 0.00000 0.00000 1.94122 A29 2.08273 -0.00000 0.00000 0.00000 0.00001 2.08274 A30 2.10263 0.00000 0.00000 0.00000 0.00000 2.10263 A31 2.10242 -0.00000 -0.00000 0.00000 0.00000 2.10242 A32 2.08102 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A33 2.09966 0.00000 0.00000 -0.00000 0.00000 2.09966 A34 2.11012 -0.00000 -0.00000 -0.00000 -0.00001 2.11011 A35 2.07332 -0.00000 0.00000 0.00000 0.00000 2.07332 A36 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 A37 2.01940 -0.00000 -0.00000 -0.00000 -0.00001 2.01940 A38 2.06727 0.00000 0.00001 0.00001 0.00001 2.06728 A39 2.17784 -0.00000 -0.00000 -0.00001 -0.00001 2.17784 A40 2.15202 0.00000 0.00000 0.00001 0.00001 2.15203 A41 2.05824 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.12319 0.00000 0.00000 0.00000 0.00001 2.12320 A43 2.09117 -0.00000 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2.10921 A62 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 -0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A65 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A66 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 0.00000 2.09180 A68 2.09453 0.00000 0.00000 0.00000 0.00000 2.09454 A69 2.09685 0.00000 -0.00000 -0.00000 -0.00000 2.09685 A70 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A71 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A74 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 A75 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A76 3.14096 0.00000 -0.00001 0.00001 0.00000 3.14096 A77 3.14204 -0.00000 0.00000 -0.00000 0.00000 3.14204 D1 0.01116 -0.00000 -0.00001 -0.00000 -0.00002 0.01115 D2 3.12908 -0.00000 -0.00001 -0.00000 -0.00001 3.12907 D3 -0.01005 0.00000 0.00001 0.00001 0.00002 -0.01002 D4 3.13641 0.00000 0.00000 0.00001 0.00001 3.13642 D5 -0.80454 -0.00000 -0.00003 -0.00003 -0.00006 -0.80460 D6 1.75182 0.00000 -0.00003 -0.00002 -0.00005 1.75177 D7 2.97331 -0.00000 -0.00003 -0.00003 -0.00006 2.97325 D8 -0.00864 -0.00000 -0.00001 0.00001 0.00000 -0.00864 D9 3.13354 -0.00000 -0.00000 0.00000 -0.00000 3.13354 D10 0.00882 0.00000 0.00001 -0.00001 -0.00000 0.00882 D11 -3.12600 -0.00000 0.00000 -0.00000 0.00000 -3.12600 D12 0.00101 0.00000 0.00001 -0.00001 -0.00000 0.00100 D13 3.12704 -0.00000 0.00002 -0.00000 0.00001 3.12705 D14 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D15 -3.13733 0.00000 -0.00000 0.00001 0.00000 -3.13733 D16 -0.00653 -0.00000 -0.00001 0.00001 0.00000 -0.00652 D17 3.12860 0.00000 -0.00000 0.00000 -0.00000 3.12859 D18 -3.13033 0.00000 -0.00002 0.00001 -0.00001 -3.13034 D19 0.00480 0.00000 -0.00001 -0.00001 -0.00002 0.00478 D20 -0.88357 0.00000 0.00003 0.00006 0.00009 -0.88348 D21 -3.03605 0.00000 0.00004 0.00006 0.00010 -3.03595 D22 1.17524 0.00000 0.00004 0.00006 0.00010 1.17534 D23 2.23863 0.00000 0.00004 0.00006 0.00011 2.23873 D24 0.08614 0.00000 0.00005 0.00006 0.00011 0.08626 D25 -1.98575 0.00000 0.00005 0.00007 0.00012 -1.98563 D26 -0.00901 0.00000 0.00001 -0.00001 0.00001 -0.00900 D27 -3.12839 0.00000 0.00001 -0.00001 -0.00000 -3.12839 D28 0.00098 0.00000 -0.00000 0.00001 0.00001 0.00099 D29 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D30 1.14161 0.00000 0.00000 0.00002 0.00002 1.14163 D31 -1.37020 0.00000 0.00001 0.00000 0.00001 -1.37019 D32 -2.67793 0.00000 0.00001 0.00001 0.00002 -2.67791 D33 -3.03046 0.00000 -0.00001 0.00002 0.00001 -3.03044 D34 0.74092 -0.00000 -0.00000 0.00000 -0.00000 0.74092 D35 -0.56681 0.00000 -0.00000 0.00001 0.00001 -0.56681 D36 -0.93269 0.00000 -0.00000 0.00002 0.00001 -0.93267 D37 2.83869 -0.00000 0.00000 -0.00000 0.00000 2.83869 D38 1.53096 0.00000 0.00000 0.00001 0.00001 1.53096 D39 -0.04600 -0.00000 -0.00000 -0.00002 -0.00002 -0.04601 D40 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-2.05058 -0.00000 -0.00000 -0.00002 -0.00002 -2.05060 D59 -0.20025 -0.00000 -0.00000 -0.00001 -0.00001 -0.20026 D60 -2.55732 -0.00000 0.00000 -0.00001 -0.00001 -2.55732 D61 2.31880 0.00000 0.00001 0.00001 0.00001 2.31881 D62 -0.03827 -0.00000 0.00001 0.00000 0.00001 -0.03826 D63 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01857 -0.00000 0.00000 -0.00000 0.00000 -0.01857 D66 2.92749 -0.00000 0.00001 -0.00001 0.00000 2.92749 D67 -2.83399 -0.00000 0.00001 -0.00001 -0.00000 -2.83400 D68 0.50402 0.00000 0.00001 0.00000 0.00001 0.50404 D69 0.49899 -0.00000 0.00001 -0.00001 -0.00000 0.49899 D70 -2.44618 0.00000 0.00001 0.00001 0.00002 -2.44616 D71 -0.27169 0.00000 -0.00001 0.00001 0.00000 -0.27169 D72 2.65942 0.00000 -0.00001 -0.00000 -0.00001 2.65941 D73 2.73692 -0.00000 -0.00000 0.00001 0.00001 2.73693 D74 -0.24564 -0.00000 0.00000 -0.00000 0.00000 -0.24563 D75 -0.11771 -0.00000 0.00001 0.00003 0.00004 -0.11767 D76 2.99886 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-0.00000 0.00001 0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 0.00001 0.00000 -0.00083 D96 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14124 D97 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 -0.00000 0.00001 0.00001 3.13861 D100 -0.00188 -0.00000 -0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 -0.00000 0.00001 0.00000 3.14053 D104 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D108 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.736587D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683725 5.295355 7.292370 2 9 0 -1.137251 7.903262 3.757299 3 9 0 3.818454 9.714465 3.897181 4 8 0 3.133881 5.686787 4.876775 5 1 0 3.390498 5.429181 3.965309 6 7 0 5.357644 7.367983 0.980739 7 7 0 4.538758 5.974564 2.543816 8 7 0 5.011178 7.105359 3.122098 9 7 0 2.005107 7.550183 8.468289 10 7 0 -0.404138 9.354701 15.459137 11 6 0 4.766652 6.183663 1.261139 12 6 0 5.489074 7.921466 2.171396 13 6 0 4.924875 7.275113 4.562745 14 6 0 3.516376 7.001188 5.052429 15 6 0 2.372897 8.051377 4.906451 16 6 0 1.033192 7.531593 4.539877 17 6 0 0.076979 8.365135 4.097069 18 6 0 0.271849 9.797723 4.214298 19 6 0 1.548563 10.216226 4.189076 20 6 0 2.585761 9.405062 4.366258 21 6 0 3.014528 7.630056 6.283711 22 6 0 2.263956 6.939209 7.351952 23 6 0 1.049601 5.495473 8.874040 24 6 0 1.314155 6.747662 9.348828 25 6 0 0.937959 7.291317 10.666853 26 6 0 0.268603 6.512031 11.616505 27 6 0 -0.078797 7.037737 12.848026 28 6 0 0.241611 8.363919 13.153341 29 6 0 0.910882 9.151718 12.213472 30 6 0 1.253484 8.616090 10.983779 31 6 0 -0.115826 8.912707 14.429330 32 1 0 4.496854 5.456273 0.509094 33 1 0 5.909464 8.892114 2.388598 34 1 0 0.829928 6.474727 4.644834 35 1 0 -0.578260 10.414989 4.498051 36 1 0 3.615454 8.436294 6.690827 37 1 0 0.527439 4.685081 9.359714 38 1 0 0.014660 5.481157 11.398170 39 1 0 -0.597109 6.426413 13.577592 40 1 0 1.158950 10.179849 12.450709 41 1 0 1.771760 9.219598 10.249468 42 1 0 5.255219 8.280376 4.805188 43 1 0 5.586411 6.550819 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220710 0.000000 3 F 5.967656 5.278166 0.000000 4 O 2.844516 4.940502 4.201242 0.000000 5 H 3.741699 5.163803 4.307139 0.981317 0.000000 6 N 7.591453 7.083747 4.047310 4.790683 4.066482 7 N 5.582231 6.116331 4.041942 2.738465 1.906984 8 N 5.633758 6.232440 2.971662 2.935214 2.479351 9 N 2.563264 5.673844 5.372837 4.200636 5.166699 10 N 9.355936 11.814276 12.314160 11.745533 12.724663 11 C 6.831492 6.636558 4.507145 3.998206 3.126593 12 C 6.899385 6.813487 2.997357 4.226085 3.719359 13 C 4.677109 6.147576 2.759997 2.414344 2.473602 14 C 3.359436 4.913994 2.964409 1.380148 1.915432 15 C 3.709882 3.696434 2.423659 2.484203 2.966003 16 C 3.605575 2.336962 3.596619 2.815973 3.210476 17 C 4.713293 1.342805 3.982371 4.138374 4.429062 18 C 5.633759 2.404869 3.561728 5.052712 5.373279 19 C 5.819250 3.570690 2.342941 4.847884 5.134062 20 C 5.124987 4.060425 1.354731 3.792972 4.076272 21 C 2.870411 4.867717 3.269034 2.402084 3.218725 22 C 1.744269 5.041739 4.696164 2.907203 3.875387 23 C 1.715762 6.063069 7.087705 4.512089 5.438734 24 C 2.544563 6.213694 6.692824 4.943290 5.918773 25 C 3.990886 7.240367 7.745797 6.396999 7.375174 26 C 4.709672 8.104262 9.079922 7.369858 8.334242 27 C 6.083395 9.192974 10.122800 8.699840 9.670890 28 C 6.771024 9.507842 10.014704 9.166996 10.146335 29 C 6.299688 8.789787 8.827874 8.412764 9.382855 30 C 4.983863 7.644982 7.616126 7.029382 7.998883 31 C 8.201208 10.768218 11.271537 10.593322 11.572597 32 H 7.345232 6.948506 5.483754 4.581209 3.629075 33 H 7.405439 7.246197 2.706364 4.916199 4.563236 34 H 3.021479 2.588093 4.470591 2.445986 2.848059 35 H 6.255834 2.677677 4.492535 6.023232 6.394774 36 H 3.736165 5.610518 3.078862 3.329037 4.064700 37 H 2.446087 6.671951 8.121869 5.281448 6.152267 38 H 4.435978 8.097926 9.415657 7.231903 8.163725 39 H 6.781262 9.945400 11.136375 9.495870 10.454255 40 H 7.123351 9.275277 8.969526 9.025100 9.977508 41 H 4.914455 7.234870 6.692190 6.572820 7.515200 42 H 5.277498 6.488756 2.223822 3.351403 3.508831 43 H 4.675153 6.978205 3.801605 2.605727 2.691878 6 7 8 9 10 6 N 0.000000 7 N 2.248422 0.000000 8 N 2.185046 1.355097 0.000000 9 N 8.205858 6.633350 6.149478 0.000000 10 N 15.708889 14.235977 13.659711 7.611354 0.000000 11 C 1.352963 1.319439 2.091049 7.838145 15.439420 12 C 1.319576 2.198232 1.340988 7.206020 14.606442 13 C 3.609249 2.432403 1.453178 4.884054 12.306682 14 C 4.483689 2.896957 2.443658 3.775371 11.367015 15 C 4.978650 3.819182 3.322558 3.615682 10.989529 16 C 5.603135 4.324072 4.244543 4.046897 11.163327 17 C 6.212185 5.294799 5.184970 4.846585 11.415223 18 C 6.498065 5.967711 5.559043 5.113909 11.273847 19 C 5.737161 5.444249 4.775525 5.062398 11.470376 20 C 4.826465 4.347851 3.566401 4.539206 11.488864 21 C 5.803480 4.364716 3.775939 2.407839 9.942340 22 C 7.095569 5.405870 5.046434 1.298653 8.870162 23 C 9.185299 7.243996 7.167333 2.302055 7.769845 24 C 9.314479 7.569936 7.250386 1.377245 6.861855 25 C 10.647080 8.982390 8.576073 2.457540 5.387463 26 C 11.821612 10.041751 9.746743 3.742255 4.826922 27 C 13.057429 11.341468 10.977527 4.877229 3.506004 28 C 13.241523 11.693439 11.178488 5.071667 2.591396 29 C 12.211867 10.805463 10.181016 4.217658 3.507823 30 C 10.884057 9.434175 8.843563 2.833511 4.829294 31 C 14.601700 13.098216 12.546162 6.472159 1.157145 32 H 2.148964 2.100114 3.132380 8.598956 16.208678 33 H 2.146986 3.227232 2.130126 7.348974 14.522897 34 H 5.892683 4.291837 4.494361 4.142035 11.259054 35 H 7.542591 7.051261 6.639933 5.535674 11.013625 36 H 6.064785 4.910225 4.056509 2.556908 9.689368 37 H 10.036735 8.013108 8.054161 3.344690 7.737968 38 H 11.858772 9.955426 9.802887 4.102067 5.627715 39 H 13.965183 12.178896 11.884073 5.842890 3.486018 40 H 12.533788 11.280694 10.550599 4.846731 3.489234 41 H 10.109223 8.807020 8.109454 2.452345 5.647427 42 H 3.933111 3.308154 2.067127 4.951233 12.111528 43 H 4.152070 2.772438 2.082453 5.053930 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090555 0.000000 13 C 3.480933 2.540598 0.000000 14 C 4.074974 3.610927 1.516145 0.000000 15 C 4.744124 4.148248 2.689482 1.559407 0.000000 16 C 5.148375 5.061283 3.900192 2.590413 1.483024 17 C 5.898673 5.761581 4.990701 3.821323 2.454543 18 C 6.479647 5.908741 5.304303 4.364634 2.818369 19 C 5.932156 4.986440 4.493246 3.867057 2.425020 20 C 4.977495 3.930356 3.169660 2.667487 1.472950 21 C 5.512551 4.808266 2.595599 1.470844 1.576720 22 C 6.628147 6.180968 3.869496 2.619199 2.688729 23 C 8.499784 8.397606 6.064003 4.791332 4.901583 24 C 8.811841 8.385898 6.018480 4.834573 4.749245 25 C 10.215344 9.658288 7.290810 6.184996 5.984896 26 C 11.294860 10.883469 8.486383 7.339918 7.198782 27 C 12.588240 12.073632 9.681889 8.584751 8.372986 28 C 12.909453 12.179275 9.844634 8.843410 8.523571 29 C 11.984570 11.104803 8.841234 7.917949 7.532649 30 C 10.620206 9.802082 7.517115 6.550534 6.205312 31 C 14.306905 13.514969 11.199995 10.235872 9.880327 32 H 1.080490 3.134474 4.463571 4.897958 5.530146 33 H 3.148475 1.079844 2.882885 4.049502 4.421960 34 H 5.199222 5.469789 4.173242 2.767724 2.221492 35 H 7.546509 6.960138 6.336206 5.359796 3.802996 36 H 5.990085 4.919426 2.755297 2.180297 2.208191 37 H 9.263022 9.314715 7.004043 5.731561 5.879559 38 H 11.217591 11.002621 8.605320 7.405467 7.369514 39 H 13.435917 13.014534 10.605662 9.483118 9.308605 40 H 12.417387 11.380445 9.210845 8.390226 7.932206 41 H 9.948685 8.986591 6.786898 5.913903 5.502176 42 H 4.146708 2.668401 1.085569 2.172792 2.893177 43 H 3.889177 3.185392 1.093144 2.118473 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412673 1.450526 0.000000 19 C 2.756070 2.366550 1.343793 0.000000 20 C 2.439364 2.729083 2.351906 1.328593 0.000000 21 C 2.641276 3.735095 4.062455 3.636595 2.647851 22 C 3.126254 4.172577 4.688760 4.610251 3.885661 23 C 4.788634 5.656890 6.389636 6.669584 6.161556 24 C 4.880522 5.632744 6.062399 6.221649 5.788330 25 C 6.132425 6.712410 6.954225 7.133689 6.846946 26 C 7.190463 7.746782 8.098670 8.397979 8.142784 27 C 8.396770 8.852430 9.070929 9.366350 9.200244 28 C 8.689714 9.057769 9.053354 9.246470 9.153789 29 C 7.843712 8.196957 8.050620 8.119775 8.027962 30 C 6.538236 6.990989 6.941595 6.986808 6.796251 31 C 10.051318 10.348557 10.260625 10.456201 10.431031 32 H 5.705360 6.392991 7.101225 6.700138 5.841484 33 H 5.500641 6.100365 5.994666 4.900250 3.901443 34 H 1.081342 2.107278 3.396928 3.837052 3.427451 35 H 3.303407 2.189070 1.088218 2.158321 3.323906 36 H 3.480394 4.387875 4.377943 3.701209 2.720735 37 H 5.620431 6.437480 7.258081 7.640141 7.172832 38 H 7.230344 7.850306 8.384922 8.760409 8.453129 39 H 9.249842 9.700173 9.989600 10.349435 10.190765 40 H 8.343280 8.616679 8.292855 8.270894 8.245874 41 H 5.999522 6.438510 6.245578 6.145847 5.942151 42 H 4.296111 5.227120 5.242659 4.226867 2.929776 43 H 4.684980 5.877454 6.283096 5.520173 4.196608 21 22 23 24 25 21 C 0.000000 22 C 1.477081 0.000000 23 C 3.889368 2.424001 0.000000 24 C 3.614531 2.219533 1.365061 0.000000 25 C 4.861977 3.587593 2.540020 1.474542 0.000000 26 C 6.101539 4.727613 3.027286 2.508198 1.398986 27 C 7.280779 5.975369 4.409583 3.777413 2.419837 28 C 7.444424 6.306806 5.214715 4.270475 2.796068 29 C 6.473241 5.510026 4.953703 3.761422 2.419474 30 C 5.115093 4.125913 3.772376 2.483499 1.398221 31 C 8.820171 7.723169 6.625478 5.704714 4.230319 32 H 6.345772 7.349125 9.047509 9.483574 10.918480 33 H 5.014514 6.460530 8.787286 8.611640 9.788153 34 H 2.965330 3.098494 4.346651 4.736721 6.078092 35 H 4.883908 5.320150 6.782393 6.368718 7.078868 36 H 1.084839 2.122474 4.471962 3.900311 4.928360 37 H 4.931560 3.482483 1.079476 2.207551 2.944420 38 H 6.306716 4.853569 2.728102 2.737248 2.159626 39 H 8.227599 6.870753 5.069685 4.651728 3.402483 40 H 6.926506 6.141670 5.894735 4.628786 3.402146 41 H 4.449533 3.719951 4.035148 2.670397 2.141892 42 H 2.762180 4.151191 6.480622 6.206920 7.346842 43 H 3.051773 4.063348 6.029647 6.067321 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406675 1.398084 0.000000 29 C 2.781518 2.418893 1.397106 0.000000 30 C 2.407779 2.782372 2.407172 1.384348 0.000000 31 C 3.717932 2.453040 1.434251 2.453830 3.719518 32 H 11.931777 13.254692 13.654248 12.787024 11.411526 33 H 11.074221 12.194164 12.177161 11.026394 9.779135 34 H 6.994331 8.272552 8.735551 8.028519 6.704257 35 H 8.162270 9.020942 8.932700 7.958714 6.975385 36 H 6.258314 7.315364 7.290552 6.190812 4.903128 37 H 2.915107 4.250981 5.292179 5.314303 4.314808 38 H 1.083909 2.129262 3.382669 3.865353 3.396206 39 H 2.145379 1.083803 2.153455 3.400316 3.866167 40 H 3.865424 3.400404 2.152395 1.083915 2.146197 41 H 3.385142 3.864917 3.392053 2.145467 1.082610 42 H 8.624814 9.730525 9.738321 8.632217 7.368960 43 H 8.453581 9.654856 9.879102 8.944820 7.635881 31 32 33 34 35 31 C 0.000000 32 H 15.066411 0.000000 33 H 13.464166 4.163293 0.000000 34 H 10.127909 5.620316 6.061028 0.000000 35 H 10.054899 8.139867 6.989957 4.186909 0.000000 36 H 8.604292 6.918903 4.896880 3.974039 5.129399 37 H 6.632316 9.730594 9.760214 5.052170 7.595406 38 H 4.580447 11.775512 11.294058 6.874546 8.503288 39 H 2.671844 14.059704 13.176068 9.046155 9.917014 40 H 2.673134 13.268608 11.201416 8.646841 8.143584 41 H 4.596565 10.791833 8.889383 6.311362 6.326955 42 H 11.039568 5.196836 2.577241 4.782184 6.219356 43 H 11.231940 4.791780 3.555756 4.773907 7.296185 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622510 2.247662 0.000000 39 H 8.319425 4.699717 2.453089 0.000000 40 H 6.500049 6.336050 4.949237 4.294403 0.000000 41 H 4.083711 4.785587 4.287524 4.948720 2.478524 42 H 2.503752 7.484768 8.875049 10.707100 8.879268 43 H 3.185573 6.905756 8.517582 10.538198 9.360250 41 42 43 41 H 0.000000 42 H 6.531218 0.000000 43 H 6.982740 1.777258 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636853 0.0615309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3992465124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000143 -0.000094 0.000064 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2882. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2882. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2451 1704. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 0.000001360 -0.000000718 2 9 0.000000927 0.000002080 -0.000000103 3 9 0.000000686 -0.000000208 -0.000000014 4 8 -0.000001204 0.000001622 0.000003553 5 1 0.000000462 -0.000000361 -0.000003522 6 7 -0.000000280 -0.000001610 0.000002223 7 7 -0.000000910 -0.000001262 0.000001236 8 7 -0.000000173 -0.000002211 -0.000000088 9 7 -0.000000453 -0.000000003 -0.000000637 10 7 -0.000000430 0.000000849 0.000000657 11 6 0.000001408 0.000002630 -0.000001509 12 6 0.000000993 0.000000155 -0.000001524 13 6 0.000000378 -0.000000605 0.000000729 14 6 0.000000324 -0.000003404 -0.000000573 15 6 -0.000000471 0.000001355 0.000002463 16 6 0.000000990 -0.000000916 -0.000000331 17 6 0.000000194 0.000001602 -0.000000297 18 6 0.000000668 0.000001437 -0.000000576 19 6 0.000000240 -0.000001969 0.000001316 20 6 0.000002083 0.000001649 -0.000000561 21 6 -0.000000161 0.000001103 -0.000001457 22 6 -0.000000705 -0.000000728 0.000000242 23 6 -0.000001878 -0.000000744 0.000000935 24 6 -0.000000009 -0.000000113 -0.000000484 25 6 -0.000000603 -0.000000702 -0.000000226 26 6 -0.000001522 0.000000212 0.000001455 27 6 -0.000000264 -0.000000766 -0.000002072 28 6 0.000000152 0.000001250 -0.000000716 29 6 -0.000000085 -0.000001837 -0.000000970 30 6 0.000000451 0.000002081 0.000000759 31 6 -0.000000049 -0.000001104 0.000000096 32 1 -0.000000220 -0.000000185 0.000000420 33 1 0.000001060 -0.000001075 -0.000000143 34 1 -0.000000339 0.000001071 0.000000084 35 1 0.000001111 0.000001270 -0.000000088 36 1 0.000000499 -0.000000961 0.000000424 37 1 -0.000001178 0.000000500 -0.000000434 38 1 -0.000001060 0.000000394 -0.000000482 39 1 -0.000001096 0.000000162 -0.000000179 40 1 0.000000499 0.000000170 0.000000210 41 1 0.000000100 -0.000000384 0.000000367 42 1 0.000000532 -0.000001105 0.000000030 43 1 -0.000000438 -0.000000696 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003475 RMS 0.000000526 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.81D-10 DEPred=-5.74D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.74D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00072 0.00270 0.00318 0.00986 0.01101 Eigenvalues --- 0.01302 0.01459 0.01549 0.01722 0.01803 Eigenvalues --- 0.01879 0.01890 0.01974 0.02071 0.02095 Eigenvalues --- 0.02119 0.02170 0.02176 0.02204 0.02209 Eigenvalues --- 0.02228 0.02236 0.02239 0.02331 0.02410 Eigenvalues --- 0.02454 0.02470 0.02534 0.02554 0.02624 Eigenvalues --- 0.03005 0.03712 0.04716 0.05340 0.05575 Eigenvalues --- 0.05750 0.05858 0.06351 0.06671 0.07411 Eigenvalues --- 0.08494 0.08830 0.09265 0.10562 0.12838 Eigenvalues --- 0.13199 0.14906 0.15817 0.15991 0.15996 Eigenvalues --- 0.16000 0.16001 0.16011 0.16048 0.16126 Eigenvalues --- 0.16741 0.17184 0.17947 0.20350 0.21360 Eigenvalues --- 0.22070 0.22524 0.22718 0.23023 0.23663 Eigenvalues --- 0.23984 0.24026 0.24400 0.24717 0.24993 Eigenvalues --- 0.25069 0.25613 0.25945 0.26124 0.27803 Eigenvalues --- 0.29299 0.30151 0.31278 0.31646 0.33170 Eigenvalues --- 0.33338 0.33894 0.34385 0.34998 0.35109 Eigenvalues --- 0.35281 0.35350 0.35373 0.35447 0.35475 Eigenvalues --- 0.35519 0.35613 0.35679 0.35823 0.35850 Eigenvalues --- 0.35971 0.36161 0.36594 0.40487 0.42233 Eigenvalues --- 0.42748 0.43500 0.45996 0.46122 0.46739 Eigenvalues --- 0.47069 0.47694 0.48344 0.49482 0.50485 Eigenvalues --- 0.50828 0.51546 0.52134 0.52811 0.54779 Eigenvalues --- 0.55404 0.56317 0.58699 0.58831 0.63460 Eigenvalues --- 0.65010 0.67229 1.37154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.53637194D-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=F Rises=F RFO-DIIS coefs: 0.90624 0.09376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009704 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 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53754 R4 2.56007 -0.00000 0.00000 -0.00001 -0.00000 2.56007 R5 1.85442 0.00000 0.00000 0.00000 0.00000 1.85442 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55673 -0.00000 0.00000 -0.00000 -0.00000 2.55673 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94685 0.00000 -0.00000 0.00001 0.00001 2.94686 R22 2.77949 0.00000 -0.00000 0.00000 0.00000 2.77949 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78347 0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97957 -0.00000 0.00000 -0.00001 -0.00001 2.97956 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53940 -0.00000 0.00000 -0.00000 -0.00000 2.53940 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51068 -0.00000 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A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A6 2.09421 0.00000 -0.00000 0.00001 0.00001 2.09422 A7 2.28222 -0.00000 0.00000 -0.00001 -0.00001 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 0.00000 1.95568 A9 1.99945 0.00000 -0.00000 0.00000 0.00000 1.99945 A10 2.15809 -0.00000 0.00000 -0.00000 0.00000 2.15809 A11 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 -0.00000 -0.00000 -0.00000 1.92723 A13 2.21092 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14502 0.00000 -0.00000 0.00001 0.00001 2.14503 A15 1.93292 0.00000 -0.00000 0.00000 0.00000 1.93292 A16 1.88758 -0.00000 0.00000 -0.00001 -0.00000 1.88757 A17 1.90093 0.00000 -0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 -0.00000 0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 -0.00000 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-0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.704663D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683707 5.295353 7.292367 2 9 0 -1.137243 7.903340 3.757310 3 9 0 3.818493 9.714442 3.897173 4 8 0 3.133843 5.686780 4.876762 5 1 0 3.390432 5.429192 3.965281 6 7 0 5.357687 7.367969 0.980746 7 7 0 4.538681 5.974579 2.543787 8 7 0 5.011173 7.105329 3.122095 9 7 0 2.005101 7.550177 8.468287 10 7 0 -0.404172 9.354712 15.459122 11 6 0 4.766607 6.183688 1.261116 12 6 0 5.489139 7.921421 2.171415 13 6 0 4.924872 7.275068 4.562745 14 6 0 3.516368 7.001170 5.052426 15 6 0 2.372908 8.051387 4.906464 16 6 0 1.033193 7.531629 4.539889 17 6 0 0.076997 8.365190 4.097079 18 6 0 0.271892 9.797774 4.214307 19 6 0 1.548615 10.216247 4.189089 20 6 0 2.585801 9.405068 4.366268 21 6 0 3.014535 7.630042 6.283714 22 6 0 2.263949 6.939201 7.351951 23 6 0 1.049589 5.495470 8.874041 24 6 0 1.314151 6.747657 9.348829 25 6 0 0.937956 7.291313 10.666855 26 6 0 0.268751 6.511975 11.616569 27 6 0 -0.078658 7.037682 12.848087 28 6 0 0.241592 8.363918 13.153336 29 6 0 0.910717 9.151767 12.213405 30 6 0 1.253329 8.616138 10.983715 31 6 0 -0.115853 8.912708 14.429322 32 1 0 4.496768 5.456331 0.509054 33 1 0 5.909599 8.892035 2.388637 34 1 0 0.829906 6.474768 4.644848 35 1 0 -0.578203 10.415059 4.498059 36 1 0 3.615484 8.436260 6.690836 37 1 0 0.527414 4.685083 9.359709 38 1 0 0.014943 5.481055 11.398290 39 1 0 -0.596851 6.426317 13.577703 40 1 0 1.158664 10.179939 12.450591 41 1 0 1.771494 9.219685 10.249358 42 1 0 5.255238 8.280322 4.805196 43 1 0 5.586392 6.550758 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967662 5.278160 0.000000 4 O 2.844514 4.940494 4.201237 0.000000 5 H 3.741701 5.163768 4.307115 0.981319 0.000000 6 N 7.591471 7.083787 4.047295 4.790701 4.066497 7 N 5.582225 6.116279 4.041893 2.738461 1.906979 8 N 5.633757 6.232443 2.971650 2.935218 2.479355 9 N 2.563262 5.673831 5.372850 4.200638 5.166700 10 N 9.355935 11.814241 12.314177 11.745536 12.724665 11 C 6.831501 6.636537 4.507098 3.998216 3.126600 12 C 6.899398 6.813540 2.997370 4.226102 3.719372 13 C 4.677100 6.147576 2.760001 2.414343 2.473606 14 C 3.359433 4.913993 2.964411 1.380146 1.915427 15 C 3.709886 3.696436 2.423661 2.484204 2.965988 16 C 3.605584 2.336962 3.596616 2.815969 3.210451 17 C 4.713309 1.342806 3.982365 4.138368 4.429030 18 C 5.633779 2.404868 3.561726 5.052710 5.373250 19 C 5.819259 3.570687 2.342940 4.847877 5.134031 20 C 5.124996 4.060428 1.354729 3.792969 4.076249 21 C 2.870410 4.867718 3.269044 2.402085 3.218722 22 C 1.744267 5.041738 4.696174 2.907204 3.875387 23 C 1.715763 6.063086 7.087719 4.512090 5.438737 24 C 2.544562 6.213697 6.692839 4.943291 5.918774 25 C 3.990885 7.240362 7.745814 6.397000 7.375176 26 C 4.709670 8.104362 9.079953 7.369851 8.334238 27 C 6.083392 9.193051 10.122830 8.699834 9.670887 28 C 6.771022 9.507819 10.014723 9.166998 10.146337 29 C 6.299687 8.789668 8.827880 8.412773 9.382862 30 C 4.983863 7.644858 7.616129 7.029392 7.998891 31 C 8.201207 10.768189 11.271557 10.593325 11.572600 32 H 7.345241 6.948460 5.483696 4.581216 3.629080 33 H 7.405461 7.246294 2.706430 4.916223 4.563254 34 H 3.021482 2.588092 4.470588 2.445983 2.848040 35 H 6.255860 2.677680 4.492534 6.023232 6.394747 36 H 3.736161 5.610525 3.078881 3.329036 4.064696 37 H 2.446088 6.671967 8.121881 5.281447 6.152270 38 H 4.435974 8.098122 9.415695 7.231887 8.163715 39 H 6.781259 9.945539 11.136412 9.495860 10.454250 40 H 7.123351 9.275087 8.969522 9.025115 9.977518 41 H 4.914456 7.234653 6.692178 6.572838 7.515213 42 H 5.277490 6.488759 2.223835 3.351402 3.508831 43 H 4.675137 6.978204 3.801612 2.605727 2.691895 6 7 8 9 10 6 N 0.000000 7 N 2.248423 0.000000 8 N 2.185046 1.355095 0.000000 9 N 8.205870 6.633343 6.149483 0.000000 10 N 15.708900 14.235974 13.659719 7.611354 0.000000 11 C 1.352961 1.319440 2.091046 7.838146 15.439421 12 C 1.319576 2.198232 1.340988 7.206035 14.606457 13 C 3.609248 2.432407 1.453180 4.884057 12.306692 14 C 4.483701 2.896944 2.443660 3.775373 11.367018 15 C 4.978677 3.819155 3.322566 3.615671 10.989514 16 C 5.603171 4.324035 4.244550 4.046883 11.163301 17 C 6.212219 5.294749 5.184973 4.846575 11.415195 18 C 6.498090 5.967659 5.559045 5.113909 11.273830 19 C 5.737175 5.444195 4.775521 5.062395 11.470365 20 C 4.826476 4.347808 3.566398 4.539207 11.488859 21 C 5.803491 4.364703 3.775940 2.407841 9.942341 22 C 7.095584 5.405862 5.046437 1.298654 8.870162 23 C 9.185318 7.243992 7.167335 2.302056 7.769843 24 C 9.314493 7.569930 7.250388 1.377245 6.861854 25 C 10.647093 8.982385 8.576077 2.457541 5.387462 26 C 11.821621 10.041737 9.746730 3.742253 4.826923 27 C 13.057439 11.341455 10.977517 4.877227 3.506008 28 C 13.241536 11.693436 11.178495 5.071668 2.591396 29 C 12.211883 10.805469 10.181040 4.217662 3.507820 30 C 10.884074 9.434180 8.843586 2.833516 4.829292 31 C 14.601714 13.098215 12.546171 6.472161 1.157144 32 H 2.148962 2.100113 3.132377 8.598953 16.208674 33 H 2.146984 3.227234 2.130128 7.349003 14.522925 34 H 5.892728 4.291813 4.494372 4.142014 11.259021 35 H 7.542615 7.051209 6.639934 5.535677 11.013606 36 H 6.064787 4.910212 4.056506 2.556914 9.689377 37 H 10.036754 8.013105 8.054162 3.344691 7.737966 38 H 11.858777 9.955401 9.802857 4.102062 5.627719 39 H 13.965191 12.178877 11.884054 5.842888 3.486023 40 H 12.533807 11.280706 10.550635 4.846735 3.489228 41 H 10.109244 8.807035 8.109495 2.452354 5.647423 42 H 3.933103 3.308152 2.067125 4.951236 12.111539 43 H 4.152066 2.772467 2.082458 5.053934 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480935 2.540595 0.000000 14 C 4.074974 3.610943 1.516144 0.000000 15 C 4.744118 4.148286 2.689486 1.559410 0.000000 16 C 5.148366 5.061330 3.900194 2.590413 1.483025 17 C 5.898651 5.761631 4.990702 3.821323 2.454544 18 C 6.479615 5.908788 5.304308 4.364638 2.818372 19 C 5.932118 4.986478 4.493247 3.867056 2.425016 20 C 4.977466 3.930389 3.169662 2.667488 1.472952 21 C 5.512548 4.808281 2.595598 1.470845 1.576716 22 C 6.628149 6.180983 3.869495 2.619199 2.688724 23 C 8.499794 8.397621 6.063998 4.791333 4.901587 24 C 8.811845 8.385912 6.018478 4.834574 4.749240 25 C 10.215347 9.658302 7.290811 6.184997 5.984889 26 C 11.294861 10.883470 8.486355 7.339912 7.198804 27 C 12.588240 12.073635 9.681868 8.584746 8.373001 28 C 12.909456 12.179291 9.844641 8.843414 8.523560 29 C 11.984574 11.104830 8.841269 7.917960 7.532610 30 C 10.620210 9.802109 7.517151 6.550546 6.205271 31 C 14.306908 13.514987 11.200005 10.235877 9.880315 32 H 1.080490 3.134472 4.463573 4.897953 5.530128 33 H 3.148472 1.079844 2.882883 4.049531 4.422027 34 H 5.199229 5.469838 4.173244 2.767724 2.221492 35 H 7.546476 6.960183 6.336211 5.359801 3.802999 36 H 5.990077 4.919431 2.755293 2.180296 2.208190 37 H 9.263033 9.314729 7.004037 5.731561 5.879562 38 H 11.217589 11.002610 8.605264 7.405452 7.369560 39 H 13.435917 13.014531 10.605625 9.483109 9.308636 40 H 12.417392 11.380482 9.210902 8.390243 7.932148 41 H 9.948692 8.986631 6.786966 5.913924 5.502103 42 H 4.146701 2.668392 1.085569 2.172791 2.893180 43 H 3.889193 3.185376 1.093144 2.118473 3.549311 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412674 1.450525 0.000000 19 C 2.756064 2.366545 1.343792 0.000000 20 C 2.439366 2.729085 2.351912 1.328593 0.000000 21 C 2.641274 3.735096 4.062463 3.636596 2.647854 22 C 3.126248 4.172577 4.688768 4.610253 3.885665 23 C 4.788642 5.656907 6.389661 6.669598 6.161568 24 C 4.880518 5.632747 6.062412 6.221656 5.788337 25 C 6.132417 6.712407 6.954234 7.133694 6.846952 26 C 7.190513 7.746864 8.098764 8.398044 8.142824 27 C 8.396806 8.852493 9.071006 9.366405 9.200278 28 C 8.689695 9.057752 9.053348 9.246467 9.153790 29 C 7.843640 8.196861 8.050528 8.119709 8.027928 30 C 6.538159 6.990886 6.941497 6.986737 6.796213 31 C 10.051297 10.348536 10.260615 10.456196 10.431031 32 H 5.705335 6.392946 7.101169 6.700079 5.841440 33 H 5.500720 6.100458 5.994763 4.900342 3.901520 34 H 1.081341 2.107278 3.396928 3.837046 3.427453 35 H 3.303410 2.189072 1.088218 2.158320 3.323910 36 H 3.480396 4.387882 4.377959 3.701221 2.720744 37 H 5.620437 6.437495 7.258104 7.640153 7.172843 38 H 7.230447 7.850463 8.385089 8.760524 8.453197 39 H 9.249910 9.700285 9.989726 10.349525 10.190818 40 H 8.343170 8.616523 8.292695 8.270780 8.245813 41 H 5.999388 6.438324 6.245386 6.145704 5.942072 42 H 4.296113 5.227122 5.242666 4.226872 2.929779 43 H 4.684980 5.877454 6.283101 5.520174 4.196610 21 22 23 24 25 21 C 0.000000 22 C 1.477082 0.000000 23 C 3.889371 2.424003 0.000000 24 C 3.614532 2.219533 1.365061 0.000000 25 C 4.861979 3.587593 2.540019 1.474542 0.000000 26 C 6.101537 4.727611 3.027285 2.508197 1.398986 27 C 7.280778 5.975367 4.409580 3.777411 2.419836 28 C 7.444427 6.306807 5.214712 4.270474 2.796067 29 C 6.473247 5.510029 4.953700 3.761422 2.419473 30 C 5.115100 4.125916 3.772374 2.483500 1.398221 31 C 8.820175 7.723171 6.625475 5.704714 4.230319 32 H 6.345765 7.349124 9.047518 9.483575 10.918480 33 H 5.014544 6.460558 8.787310 8.611665 9.788178 34 H 2.965324 3.098481 4.346649 4.736708 6.078074 35 H 4.883918 5.320162 6.782425 6.368737 7.078882 36 H 1.084839 2.122476 4.471963 3.900313 4.928365 37 H 4.931562 3.482485 1.079476 2.207552 2.944420 38 H 6.306710 4.853564 2.728101 2.737246 2.159626 39 H 8.227596 6.870751 5.069682 4.651727 3.402483 40 H 6.926515 6.141675 5.894732 4.628786 3.402145 41 H 4.449545 3.719958 4.035148 2.670400 2.141893 42 H 2.762179 4.151190 6.480616 6.206918 7.346843 43 H 3.051771 4.063345 6.029635 6.067317 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383364 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782372 2.407173 1.384347 0.000000 31 C 3.717932 2.453041 1.434252 2.453830 3.719519 32 H 11.931781 13.254694 13.654246 12.787018 11.411521 33 H 11.074231 12.194177 12.177190 11.026439 9.779179 34 H 6.994368 8.272575 8.735523 8.028444 6.704178 35 H 8.162388 9.021041 8.932696 7.958602 6.975268 36 H 6.258302 7.315357 7.290561 6.190839 4.903157 37 H 2.915109 4.250979 5.292176 5.314299 4.314805 38 H 1.083909 2.129262 3.382669 3.865352 3.396206 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146197 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624785 9.730504 9.738330 8.632256 7.368999 43 H 8.453529 9.654816 9.879112 8.944878 7.635941 31 32 33 34 35 31 C 0.000000 32 H 15.066409 0.000000 33 H 13.464197 4.163290 0.000000 34 H 10.127880 5.620309 6.061101 0.000000 35 H 10.054889 8.139809 6.990053 4.186910 0.000000 36 H 8.604304 6.918892 4.896898 3.974036 5.129417 37 H 6.632314 9.730606 9.760236 5.052167 7.595437 38 H 4.580448 11.775518 11.294052 6.874636 8.503494 39 H 2.671845 14.059709 13.176071 9.046208 9.917174 40 H 2.673134 13.268599 11.201473 8.646734 8.143387 41 H 4.596565 10.791825 8.889444 6.311236 6.326724 42 H 11.039581 5.196829 2.577235 4.782186 6.219363 43 H 11.231954 4.791802 3.555726 4.773907 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622482 2.247668 0.000000 39 H 8.319410 4.699717 2.453090 0.000000 40 H 6.500089 6.336046 4.949237 4.294403 0.000000 41 H 4.083765 4.785585 4.287525 4.948721 2.478522 42 H 2.503747 7.484762 8.874992 10.707061 8.879332 43 H 3.185566 6.905743 8.517482 10.538129 9.360345 41 42 43 41 H 0.000000 42 H 6.531293 0.000000 43 H 6.982854 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991860540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000085 0.000064 -0.000042 Rot= 1.000000 -0.000001 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3325 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 0.000000383 -0.000000355 2 9 0.000001555 0.000002292 0.000000045 3 9 0.000001948 -0.000000044 -0.000000034 4 8 -0.000000514 0.000000765 0.000001348 5 1 -0.000000102 -0.000000662 -0.000001965 6 7 -0.000000379 -0.000001090 0.000002215 7 7 -0.000000417 -0.000000896 0.000000116 8 7 0.000000117 -0.000000480 0.000001743 9 7 0.000000219 -0.000000098 -0.000000292 10 7 -0.000000780 0.000001098 0.000002019 11 6 0.000000771 0.000000719 -0.000001480 12 6 0.000001134 -0.000000395 -0.000001995 13 6 0.000000378 -0.000000461 0.000000031 14 6 -0.000000853 -0.000002104 0.000000270 15 6 0.000000894 0.000001284 0.000001352 16 6 0.000000786 -0.000000044 -0.000000111 17 6 -0.000000877 0.000000129 -0.000000541 18 6 0.000001407 0.000002279 -0.000000087 19 6 0.000001049 -0.000001449 0.000001035 20 6 -0.000000471 0.000000720 -0.000000332 21 6 -0.000000254 0.000000719 -0.000001281 22 6 -0.000000820 -0.000000158 0.000000383 23 6 -0.000001535 -0.000000391 -0.000000101 24 6 -0.000000435 -0.000000017 -0.000000173 25 6 -0.000000575 -0.000000545 -0.000000347 26 6 -0.000001114 0.000000150 0.000000628 27 6 -0.000000564 -0.000000362 -0.000001065 28 6 -0.000000120 0.000000769 -0.000000206 29 6 0.000000043 -0.000001024 -0.000000522 30 6 0.000000247 0.000001280 0.000000544 31 6 0.000000451 -0.000001294 -0.000001911 32 1 -0.000000292 -0.000000247 0.000000285 33 1 0.000000922 -0.000000975 0.000000440 34 1 -0.000000333 0.000000880 -0.000000034 35 1 0.000000999 0.000001038 -0.000000092 36 1 0.000000305 -0.000000790 0.000000536 37 1 -0.000001240 0.000000575 -0.000000331 38 1 -0.000001151 0.000000416 -0.000000479 39 1 -0.000001069 0.000000266 -0.000000318 40 1 0.000000488 -0.000000065 0.000000216 41 1 0.000000233 -0.000000392 0.000000243 42 1 0.000000549 -0.000000865 0.000000267 43 1 -0.000000460 -0.000000912 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002412 RMS 0.000000355 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.62D-10 DEPred=-1.70D-10 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.34D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00099 0.00248 0.00308 0.00919 0.01097 Eigenvalues --- 0.01308 0.01469 0.01549 0.01672 0.01803 Eigenvalues --- 0.01883 0.01891 0.01970 0.02074 0.02097 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02210 Eigenvalues --- 0.02233 0.02239 0.02244 0.02312 0.02387 Eigenvalues --- 0.02447 0.02488 0.02535 0.02555 0.02613 Eigenvalues --- 0.02950 0.03748 0.04742 0.05472 0.05606 Eigenvalues --- 0.05764 0.05874 0.06378 0.06660 0.07460 Eigenvalues --- 0.08322 0.08632 0.09272 0.10304 0.12700 Eigenvalues --- 0.13069 0.15244 0.15796 0.15965 0.15991 Eigenvalues --- 0.16000 0.16001 0.16009 0.16056 0.16080 Eigenvalues --- 0.16581 0.17476 0.17953 0.20423 0.21302 Eigenvalues --- 0.22035 0.22583 0.22736 0.22962 0.23669 Eigenvalues --- 0.23967 0.24089 0.24388 0.24557 0.24992 Eigenvalues --- 0.25087 0.25812 0.25898 0.26205 0.27846 Eigenvalues --- 0.29449 0.30124 0.31031 0.31662 0.33191 Eigenvalues --- 0.33289 0.34011 0.34394 0.34996 0.35091 Eigenvalues --- 0.35289 0.35356 0.35386 0.35462 0.35475 Eigenvalues --- 0.35523 0.35645 0.35755 0.35779 0.35874 Eigenvalues --- 0.35972 0.36190 0.36704 0.40521 0.42213 Eigenvalues --- 0.42747 0.43840 0.45852 0.46064 0.46270 Eigenvalues --- 0.46937 0.47845 0.48393 0.49415 0.50268 Eigenvalues --- 0.50706 0.51417 0.52127 0.52644 0.53296 Eigenvalues --- 0.54897 0.56424 0.56738 0.58764 0.60714 Eigenvalues --- 0.64891 0.66772 1.39536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.56225472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28541 0.71459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009005 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 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29618 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53754 -0.00000 -0.00000 0.00000 -0.00000 2.53754 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56006 R5 1.85442 0.00000 -0.00000 0.00001 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55673 -0.00000 0.00000 -0.00001 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00001 0.00000 2.94686 R22 2.77949 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97956 -0.00000 0.00001 -0.00001 -0.00001 2.97956 R26 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74109 R29 2.53940 -0.00000 0.00000 -0.00000 -0.00000 2.53940 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51068 -0.00000 0.00000 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0.00352 D91 0.00131 0.00000 -0.00000 -0.00000 -0.00001 0.00131 D92 -3.13817 -0.00000 -0.00001 -0.00001 -0.00002 -3.13819 D93 3.14064 0.00000 0.00000 0.00000 0.00001 3.14065 D94 -0.00048 -0.00000 0.00000 0.00000 0.00001 -0.00047 D95 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00001 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13859 0.00000 0.00001 0.00000 0.00001 3.13861 D100 -0.00188 0.00000 0.00001 0.00000 0.00001 -0.00187 D101 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14080 D103 3.14052 0.00000 0.00000 0.00000 0.00001 3.14053 D104 -0.00033 0.00000 0.00000 0.00000 0.00001 -0.00032 D105 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.007852D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295347 7.292386 2 9 0 -1.137261 7.903248 3.757327 3 9 0 3.818437 9.714445 3.897131 4 8 0 3.133875 5.686784 4.876773 5 1 0 3.390455 5.429200 3.965285 6 7 0 5.357703 7.367988 0.980744 7 7 0 4.538675 5.974611 2.543784 8 7 0 5.011178 7.105356 3.122091 9 7 0 2.005101 7.550187 8.468287 10 7 0 -0.404162 9.354721 15.459124 11 6 0 4.766608 6.183716 1.261113 12 6 0 5.489158 7.921440 2.171412 13 6 0 4.924873 7.275104 4.562741 14 6 0 3.516375 7.001182 5.052427 15 6 0 2.372894 8.051377 4.906465 16 6 0 1.033187 7.531588 4.539900 17 6 0 0.076972 8.365126 4.097086 18 6 0 0.271837 9.797715 4.214295 19 6 0 1.548552 10.216207 4.189070 20 6 0 2.585759 9.405055 4.366248 21 6 0 3.014534 7.630054 6.283712 22 6 0 2.263964 6.939206 7.351956 23 6 0 1.049634 5.495461 8.874059 24 6 0 1.314165 6.747660 9.348834 25 6 0 0.937960 7.291319 10.666856 26 6 0 0.268608 6.512031 11.616508 27 6 0 -0.078799 7.037737 12.848025 28 6 0 0.241598 8.363923 13.153338 29 6 0 0.910864 9.151724 12.213467 30 6 0 1.253474 8.616097 10.983777 31 6 0 -0.115846 8.912712 14.429325 32 1 0 4.496763 5.456360 0.509052 33 1 0 5.909632 8.892049 2.388630 34 1 0 0.829920 6.474724 4.644875 35 1 0 -0.578268 10.414988 4.498044 36 1 0 3.615472 8.436284 6.690827 37 1 0 0.527489 4.685061 9.359739 38 1 0 0.014673 5.481154 11.398175 39 1 0 -0.597108 6.426411 13.577592 40 1 0 1.158923 10.179858 12.450702 41 1 0 1.771746 9.219607 10.249466 42 1 0 5.255220 8.280367 4.805181 43 1 0 5.586408 6.550812 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220721 0.000000 3 F 5.967667 5.278155 0.000000 4 O 2.844513 4.940493 4.201235 0.000000 5 H 3.741702 5.163755 4.307103 0.981321 0.000000 6 N 7.591479 7.083818 4.047285 4.790710 4.066504 7 N 5.582220 6.116254 4.041862 2.738456 1.906973 8 N 5.633758 6.232452 2.971643 2.935221 2.479358 9 N 2.563261 5.673820 5.372864 4.200640 5.166702 10 N 9.355935 11.814240 12.314196 11.745536 12.724667 11 C 6.831503 6.636530 4.507068 3.998219 3.126602 12 C 6.899408 6.813581 2.997379 4.226112 3.719381 13 C 4.677097 6.147579 2.760004 2.414343 2.473611 14 C 3.359432 4.913993 2.964413 1.380146 1.915427 15 C 3.709883 3.696437 2.423664 2.484205 2.965984 16 C 3.605579 2.336963 3.596614 2.815968 3.210442 17 C 4.713305 1.342806 3.982361 4.138367 4.429018 18 C 5.633781 2.404867 3.561727 5.052712 5.373240 19 C 5.819254 3.570683 2.342940 4.847871 5.134016 20 C 5.124997 4.060429 1.354728 3.792968 4.076240 21 C 2.870410 4.867716 3.269054 2.402087 3.218723 22 C 1.744266 5.041733 4.696185 2.907205 3.875389 23 C 1.715764 6.063076 7.087729 4.512091 5.438740 24 C 2.544561 6.213680 6.692851 4.943292 5.918776 25 C 3.990885 7.240345 7.745828 6.397002 7.375179 26 C 4.709670 8.104238 9.079952 7.369859 8.334246 27 C 6.083391 9.192946 10.122832 8.699840 9.670893 28 C 6.771021 9.507812 10.014742 9.166999 10.146339 29 C 6.299686 8.789757 8.827915 8.412769 9.382860 30 C 4.983863 7.644956 7.616164 7.029387 7.998889 31 C 8.201207 10.768188 11.271578 10.593326 11.572603 32 H 7.345240 6.948436 5.483656 4.581216 3.629077 33 H 7.405479 7.246361 2.706475 4.916239 4.563268 34 H 3.021471 2.588092 4.470586 2.445984 2.848036 35 H 6.255864 2.677681 4.492535 6.023235 6.394738 36 H 3.736159 5.610527 3.078900 3.329036 4.064697 37 H 2.446088 6.671966 8.121891 5.281447 6.152271 38 H 4.435974 8.097904 9.415680 7.231901 8.163728 39 H 6.781258 9.945372 11.136405 9.495869 10.454259 40 H 7.123350 9.275246 8.969571 9.025107 9.977514 41 H 4.914457 7.234846 6.692232 6.572828 7.515207 42 H 5.277488 6.488761 2.223844 3.351403 3.508835 43 H 4.675132 6.978204 3.801617 2.605728 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248422 0.000000 8 N 2.185045 1.355095 0.000000 9 N 8.205878 6.633337 6.149486 0.000000 10 N 15.708904 14.235967 13.659719 7.611353 0.000000 11 C 1.352960 1.319441 2.091046 7.838145 15.439418 12 C 1.319576 2.198232 1.340988 7.206047 14.606464 13 C 3.609248 2.432410 1.453181 4.884058 12.306688 14 C 4.483708 2.896935 2.443662 3.775375 11.367018 15 C 4.978694 3.819139 3.322573 3.615665 10.989510 16 C 5.603196 4.324015 4.244558 4.046873 11.163298 17 C 6.212245 5.294723 5.184981 4.846566 11.415196 18 C 6.498112 5.967632 5.559052 5.113906 11.273837 19 C 5.737189 5.444165 4.775523 5.062391 11.470369 20 C 4.826485 4.347781 3.566399 4.539209 11.488866 21 C 5.803498 4.364694 3.775942 2.407842 9.942341 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185328 7.243989 7.167338 2.302057 7.769844 24 C 9.314502 7.569925 7.250391 1.377245 6.861855 25 C 10.647101 8.982380 8.576080 2.457541 5.387462 26 C 11.821634 10.041743 9.746749 3.742255 4.826925 27 C 13.057450 11.341458 10.977533 4.877228 3.506011 28 C 13.241543 11.693430 11.178497 5.071668 2.591396 29 C 12.211886 10.805453 10.181027 4.217660 3.507818 30 C 10.884078 9.434165 8.843573 2.833514 4.829291 31 C 14.601721 13.098209 12.546173 6.472161 1.157144 32 H 2.148961 2.100113 3.132376 8.598947 16.208668 33 H 2.146982 3.227234 2.130131 7.349026 14.522942 34 H 5.892758 4.291801 4.494384 4.141998 11.259010 35 H 7.542636 7.051183 6.639941 5.535676 11.013616 36 H 6.064790 4.910204 4.056506 2.556917 9.689376 37 H 10.036763 8.013101 8.054163 3.344692 7.737971 38 H 11.858793 9.955417 9.802890 4.102066 5.627722 39 H 13.965204 12.178887 11.884079 5.842890 3.486028 40 H 12.533806 11.280684 10.550612 4.846733 3.489224 41 H 10.109243 8.807010 8.109467 2.452350 5.647421 42 H 3.933098 3.308151 2.067123 4.951240 12.111536 43 H 4.152065 2.772487 2.082460 5.053932 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480937 2.540595 0.000000 14 C 4.074972 3.610955 1.516144 0.000000 15 C 4.744114 4.148314 2.689488 1.559411 0.000000 16 C 5.148363 5.061364 3.900196 2.590413 1.483026 17 C 5.898642 5.761670 4.990704 3.821323 2.454545 18 C 6.479602 5.908825 5.304312 4.364641 2.818375 19 C 5.932099 4.986509 4.493246 3.867053 2.425012 20 C 4.977448 3.930413 3.169662 2.667488 1.472953 21 C 5.512545 4.808293 2.595597 1.470846 1.576713 22 C 6.628149 6.180995 3.869494 2.619200 2.688720 23 C 8.499797 8.397633 6.063998 4.791334 4.901584 24 C 8.811846 8.385924 6.018480 4.834575 4.749234 25 C 10.215347 9.658313 7.290813 6.184999 5.984882 26 C 11.294866 10.883493 8.486384 7.339920 7.198769 27 C 12.588243 12.073655 9.681891 8.584752 8.372971 28 C 12.909455 12.179301 9.844640 8.843415 8.523556 29 C 11.984569 11.104830 8.841243 7.917955 7.532634 30 C 10.620206 9.802109 7.517123 6.550541 6.205298 31 C 14.306907 13.514996 11.200004 10.235878 9.880313 32 H 1.080490 3.134471 4.463575 4.897947 5.530115 33 H 3.148470 1.079844 2.882884 4.049552 4.422074 34 H 5.199235 5.469873 4.173248 2.767724 2.221493 35 H 7.546462 6.960220 6.336215 5.359805 3.803001 36 H 5.990073 4.919439 2.755290 2.180296 2.208189 37 H 9.263036 9.314738 7.004034 5.731561 5.879561 38 H 11.217598 11.002642 8.605317 7.405465 7.369501 39 H 13.435922 13.014557 10.605663 9.483119 9.308591 40 H 12.417385 11.380474 9.210858 8.390234 7.932191 41 H 9.948685 8.986621 6.786910 5.913912 5.502163 42 H 4.146698 2.668388 1.085569 2.172792 2.893181 43 H 3.889206 3.185368 1.093144 2.118471 3.549311 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412675 1.450525 0.000000 19 C 2.756059 2.366540 1.343791 0.000000 20 C 2.439367 2.729087 2.351915 1.328592 0.000000 21 C 2.641271 3.735095 4.062466 3.636594 2.647856 22 C 3.126242 4.172573 4.688770 4.610249 3.885668 23 C 4.788634 5.656900 6.389661 6.669594 6.161572 24 C 4.880505 5.632734 6.062407 6.221649 5.788338 25 C 6.132404 6.712394 6.954228 7.133688 6.846954 26 C 7.190442 7.746767 8.098672 8.397977 8.142791 27 C 8.396746 8.852410 9.070928 9.366347 9.200251 28 C 8.689689 9.057748 9.053351 9.246469 9.153797 29 C 7.843687 8.196936 8.050616 8.119774 8.027970 30 C 6.538213 6.990969 6.941593 6.986806 6.796258 31 C 10.051294 10.348536 10.260623 10.456202 10.431040 32 H 5.705319 6.392922 7.101139 6.700046 5.841411 33 H 5.500776 6.100524 5.994832 4.900407 3.901574 34 H 1.081341 2.107278 3.396928 3.837041 3.427454 35 H 3.303412 2.189073 1.088218 2.158319 3.323913 36 H 3.480396 4.387885 4.377968 3.701226 2.720753 37 H 5.620435 6.437496 7.258111 7.640154 7.172849 38 H 7.230323 7.850291 8.384925 8.760405 8.453134 39 H 9.249819 9.700154 9.989599 10.349433 10.190771 40 H 8.343256 8.616656 8.292850 8.270894 8.245882 41 H 5.999502 6.438492 6.245577 6.145847 5.942160 42 H 4.296115 5.227124 5.242671 4.226873 2.929779 43 H 4.684980 5.877455 6.283104 5.520173 4.196610 21 22 23 24 25 21 C 0.000000 22 C 1.477082 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587594 2.540019 1.474543 0.000000 26 C 6.101541 4.727613 3.027282 2.508198 1.398986 27 C 7.280780 5.975368 4.409578 3.777411 2.419836 28 C 7.444427 6.306806 5.214712 4.270475 2.796067 29 C 6.473245 5.510027 4.953702 3.761422 2.419473 30 C 5.115098 4.125915 3.772377 2.483501 1.398222 31 C 8.820176 7.723171 6.625475 5.704715 4.230319 32 H 6.345758 7.349119 9.047517 9.483571 10.918476 33 H 5.014567 6.460580 8.787331 8.611687 9.788201 34 H 2.965318 3.098470 4.346634 4.736688 6.078055 35 H 4.883921 5.320165 6.782427 6.368733 7.078876 36 H 1.084839 2.122476 4.471964 3.900316 4.928368 37 H 4.931563 3.482486 1.079475 2.207554 2.944422 38 H 6.306716 4.853567 2.728096 2.737246 2.159626 39 H 8.227600 6.870752 5.069679 4.651726 3.402482 40 H 6.926511 6.141673 5.894734 4.628787 3.402145 41 H 4.449540 3.719956 4.035153 2.670401 2.141894 42 H 2.762179 4.151190 6.480619 6.206922 7.346847 43 H 3.051767 4.063341 6.029633 6.067316 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397105 0.000000 30 C 2.407780 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931777 13.254688 13.654241 12.787013 11.411517 33 H 11.074266 12.194209 12.177210 11.026447 9.779187 34 H 6.994292 8.272510 8.735510 8.028478 6.704219 35 H 8.162279 9.020947 8.932701 7.958712 6.975386 36 H 6.258321 7.315371 7.290563 6.190825 4.903140 37 H 2.915106 4.250977 5.292178 5.314303 4.314811 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145466 1.082609 42 H 8.624818 9.730530 9.738331 8.632230 7.368970 43 H 8.453578 9.654854 9.879106 8.944827 7.635887 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464217 4.163289 0.000000 34 H 10.127869 5.620305 6.061153 0.000000 35 H 10.054900 8.139778 6.990123 4.186911 0.000000 36 H 8.604305 6.918884 4.896916 3.974033 5.129427 37 H 6.632316 9.730605 9.760254 5.052158 7.595448 38 H 4.580448 11.775514 11.294097 6.874508 8.503299 39 H 2.671845 14.059703 13.176111 9.046114 9.917020 40 H 2.673134 13.268594 11.201472 8.646802 8.143579 41 H 4.596565 10.791821 8.889440 6.311328 6.326955 42 H 11.039581 5.196825 2.577233 4.782188 6.219366 43 H 11.231947 4.791818 3.555710 4.773909 7.296193 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622512 2.247658 0.000000 39 H 8.319432 4.699713 2.453089 0.000000 40 H 6.500065 6.336052 4.949236 4.294403 0.000000 41 H 4.083728 4.785593 4.287525 4.948721 2.478522 42 H 2.503746 7.484761 8.875048 10.707104 8.879285 43 H 3.185558 6.905735 8.517574 10.538195 9.360261 41 42 43 41 H 0.000000 42 H 6.531232 0.000000 43 H 6.982751 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636853 0.0615309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990529867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000128 -0.000097 0.000064 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3325 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 798. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000000436 -0.000000112 2 9 0.000001457 0.000002072 0.000000031 3 9 0.000002162 -0.000000105 -0.000000031 4 8 0.000000016 0.000000006 -0.000000439 5 1 -0.000000557 -0.000000110 -0.000000186 6 7 0.000000064 -0.000000343 0.000001450 7 7 -0.000000069 -0.000000479 -0.000000524 8 7 0.000000219 0.000000323 0.000001843 9 7 0.000000207 -0.000000109 0.000000033 10 7 -0.000000774 0.000000851 0.000002139 11 6 0.000000021 -0.000000868 -0.000000573 12 6 0.000000883 -0.000000806 -0.000001243 13 6 0.000000333 -0.000000527 -0.000000381 14 6 -0.000001314 -0.000001284 0.000000522 15 6 0.000001503 0.000000953 0.000000538 16 6 0.000000344 0.000000687 -0.000000065 17 6 -0.000000912 -0.000000428 -0.000000611 18 6 0.000001768 0.000002364 0.000000249 19 6 0.000001363 -0.000000440 0.000000390 20 6 -0.000001240 0.000000126 0.000000279 21 6 0.000000054 0.000000188 -0.000000915 22 6 -0.000000853 0.000000201 0.000000345 23 6 -0.000001286 0.000000247 -0.000000877 24 6 -0.000000382 -0.000000044 0.000000088 25 6 -0.000000393 -0.000000264 -0.000000309 26 6 -0.000000839 0.000000168 -0.000000340 27 6 -0.000000813 -0.000000084 -0.000000155 28 6 -0.000000321 0.000000114 0.000000102 29 6 0.000000178 -0.000000051 -0.000000170 30 6 0.000000083 0.000000161 0.000000184 31 6 0.000000479 -0.000000814 -0.000002289 32 1 -0.000000288 -0.000000303 0.000000055 33 1 0.000000846 -0.000000890 0.000000784 34 1 -0.000000283 0.000000744 -0.000000214 35 1 0.000001047 0.000000920 -0.000000007 36 1 0.000000235 -0.000000614 0.000000537 37 1 -0.000001272 0.000000572 -0.000000337 38 1 -0.000001085 0.000000375 -0.000000396 39 1 -0.000000951 0.000000313 -0.000000351 40 1 0.000000377 -0.000000231 0.000000203 41 1 0.000000221 -0.000000311 0.000000107 42 1 0.000000439 -0.000000790 0.000000461 43 1 -0.000000343 -0.000001053 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002422 RMS 0.000000275 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -6.09D-11 DEPred=-1.01D-10 R= 6.05D-01 Trust test= 6.05D-01 RLast= 3.35D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00305 0.00321 0.00909 0.01096 Eigenvalues --- 0.01308 0.01467 0.01550 0.01660 0.01803 Eigenvalues --- 0.01883 0.01892 0.01980 0.02077 0.02098 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02211 Eigenvalues --- 0.02232 0.02239 0.02244 0.02299 0.02374 Eigenvalues --- 0.02444 0.02492 0.02535 0.02556 0.02611 Eigenvalues --- 0.02913 0.03760 0.04655 0.05545 0.05634 Eigenvalues --- 0.05732 0.05868 0.06402 0.06694 0.07466 Eigenvalues --- 0.08313 0.08606 0.09270 0.10397 0.12457 Eigenvalues --- 0.13099 0.15312 0.15801 0.15860 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16028 0.16128 Eigenvalues --- 0.16544 0.17548 0.17915 0.20432 0.21111 Eigenvalues --- 0.22025 0.22697 0.22757 0.22996 0.23676 Eigenvalues --- 0.23892 0.24111 0.24356 0.24464 0.24992 Eigenvalues --- 0.25105 0.25582 0.25901 0.26234 0.28316 Eigenvalues --- 0.29108 0.30196 0.30669 0.31696 0.33012 Eigenvalues --- 0.33315 0.33993 0.34368 0.34986 0.35055 Eigenvalues --- 0.35281 0.35348 0.35397 0.35428 0.35475 Eigenvalues --- 0.35543 0.35632 0.35703 0.35834 0.35970 Eigenvalues --- 0.35980 0.36187 0.37100 0.40576 0.42109 Eigenvalues --- 0.42707 0.42892 0.44584 0.46015 0.46165 Eigenvalues --- 0.46826 0.47498 0.48316 0.48976 0.49553 Eigenvalues --- 0.50817 0.51088 0.51793 0.52490 0.53613 Eigenvalues --- 0.55119 0.56405 0.57172 0.58841 0.60990 Eigenvalues --- 0.64914 0.66935 1.35731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.98366659D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67638 0.32362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29618 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56006 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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-0.00084 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.965858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295351 7.292380 2 9 0 -1.137255 7.903280 3.757319 3 9 0 3.818454 9.714443 3.897134 4 8 0 3.133865 5.686786 4.876768 5 1 0 3.390451 5.429200 3.965282 6 7 0 5.357697 7.367974 0.980745 7 7 0 4.538680 5.974598 2.543791 8 7 0 5.011179 7.105348 3.122095 9 7 0 2.005101 7.550186 8.468288 10 7 0 -0.404163 9.354713 15.459127 11 6 0 4.766609 6.183700 1.261118 12 6 0 5.489154 7.921431 2.171410 13 6 0 4.924873 7.275097 4.562744 14 6 0 3.516371 7.001181 5.052427 15 6 0 2.372898 8.051385 4.906466 16 6 0 1.033188 7.531605 4.539898 17 6 0 0.076979 8.365148 4.097081 18 6 0 0.271854 9.797737 4.214291 19 6 0 1.548571 10.216220 4.189069 20 6 0 2.585772 9.405061 4.366249 21 6 0 3.014532 7.630055 6.283712 22 6 0 2.263958 6.939208 7.351955 23 6 0 1.049618 5.495466 8.874052 24 6 0 1.314160 6.747661 9.348832 25 6 0 0.937959 7.291316 10.666856 26 6 0 0.268654 6.512011 11.616528 27 6 0 -0.078753 7.037715 12.848046 28 6 0 0.241597 8.363917 13.153339 29 6 0 0.910817 9.151735 12.213450 30 6 0 1.253427 8.616110 10.983759 31 6 0 -0.115846 8.912705 14.429328 32 1 0 4.496764 5.456340 0.509061 33 1 0 5.909623 8.892042 2.388626 34 1 0 0.829913 6.474743 4.644874 35 1 0 -0.578249 10.415013 4.498038 36 1 0 3.615475 8.436279 6.690832 37 1 0 0.527463 4.685071 9.359728 38 1 0 0.014760 5.481121 11.398210 39 1 0 -0.597024 6.426376 13.577628 40 1 0 1.158840 10.179881 12.450670 41 1 0 1.771665 9.219632 10.249434 42 1 0 5.255226 8.280357 4.805186 43 1 0 5.586400 6.550799 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967668 5.278154 0.000000 4 O 2.844513 4.940493 4.201234 0.000000 5 H 3.741704 5.163762 4.307103 0.981322 0.000000 6 N 7.591471 7.083806 4.047284 4.790701 4.066493 7 N 5.582216 6.116265 4.041869 2.738453 1.906968 8 N 5.633755 6.232451 2.971643 2.935218 2.479353 9 N 2.563262 5.673826 5.372868 4.200641 5.166704 10 N 9.355936 11.814246 12.314202 11.745538 12.724670 11 C 6.831496 6.636534 4.507075 3.998212 3.126593 12 C 6.899404 6.813569 2.997374 4.226107 3.719374 13 C 4.677096 6.147578 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964413 1.380146 1.915428 15 C 3.709884 3.696437 2.423664 2.484206 2.965989 16 C 3.605580 2.336963 3.596615 2.815969 3.210449 17 C 4.713309 1.342805 3.982363 4.138367 4.429024 18 C 5.633785 2.404866 3.561727 5.052712 5.373245 19 C 5.819257 3.570681 2.342941 4.847871 5.134019 20 C 5.124999 4.060428 1.354729 3.792968 4.076243 21 C 2.870410 4.867715 3.269055 2.402088 3.218725 22 C 1.744266 5.041735 4.696187 2.907206 3.875392 23 C 1.715764 6.063080 7.087732 4.512091 5.438742 24 C 2.544561 6.213688 6.692855 4.943292 5.918778 25 C 3.990885 7.240353 7.745833 6.397002 7.375180 26 C 4.709670 8.104281 9.079961 7.369857 8.334246 27 C 6.083391 9.192983 10.122841 8.699838 9.670893 28 C 6.771021 9.507819 10.014747 9.166999 10.146341 29 C 6.299686 8.789732 8.827916 8.412771 9.382863 30 C 4.983863 7.644929 7.616164 7.029390 7.998892 31 C 8.201207 10.768194 11.271584 10.593327 11.572604 32 H 7.345231 6.948443 5.483666 4.581207 3.629067 33 H 7.405475 7.246341 2.706461 4.916234 4.563260 34 H 3.021469 2.588092 4.470588 2.445986 2.848045 35 H 6.255869 2.677678 4.492536 6.023235 6.394743 36 H 3.736158 5.610528 3.078904 3.329037 4.064699 37 H 2.446090 6.671967 8.121893 5.281449 6.152274 38 H 4.435973 8.097976 9.415692 7.231896 8.163725 39 H 6.781258 9.945430 11.136417 9.495867 10.454258 40 H 7.123350 9.275200 8.969568 9.025111 9.977518 41 H 4.914456 7.234788 6.692227 6.572833 7.515212 42 H 5.277488 6.488761 2.223842 3.351403 3.508834 43 H 4.675127 6.978202 3.801614 2.605726 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633337 6.149485 0.000000 10 N 15.708905 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838144 15.439419 12 C 1.319575 2.198232 1.340989 7.206047 14.606468 13 C 3.609249 2.432409 1.453180 4.884057 12.306689 14 C 4.483705 2.896937 2.443662 3.775374 11.367018 15 C 4.978690 3.819147 3.322574 3.615668 10.989513 16 C 5.603189 4.324025 4.244559 4.046876 11.163300 17 C 6.212236 5.294734 5.184981 4.846573 11.415202 18 C 6.498105 5.967643 5.559052 5.113915 11.273847 19 C 5.737184 5.444175 4.775522 5.062398 11.470378 20 C 4.826482 4.347791 3.566399 4.539214 11.488872 21 C 5.803496 4.364696 3.775943 2.407842 9.942342 22 C 7.095588 5.405855 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167336 2.302057 7.769845 24 C 9.314497 7.569924 7.250390 1.377245 6.861855 25 C 10.647098 8.982379 8.576079 2.457541 5.387463 26 C 11.821629 10.041737 9.746743 3.742255 4.826925 27 C 13.057445 11.341453 10.977527 4.877228 3.506012 28 C 13.241542 11.693429 11.178496 5.071668 2.591397 29 C 12.211887 10.805457 10.181032 4.217660 3.507819 30 C 10.884078 9.434168 8.843578 2.833514 4.829292 31 C 14.601720 13.098209 12.546173 6.472161 1.157145 32 H 2.148962 2.100113 3.132378 8.598946 16.208666 33 H 2.146982 3.227234 2.130130 7.349025 14.522946 34 H 5.892752 4.291812 4.494386 4.141997 11.259007 35 H 7.542629 7.051194 6.639941 5.535686 11.013629 36 H 6.064792 4.910206 4.056508 2.556915 9.689376 37 H 10.036757 8.013098 8.054162 3.344692 7.737968 38 H 11.858785 9.955406 9.802878 4.102065 5.627722 39 H 13.965198 12.178880 11.884070 5.842889 3.486028 40 H 12.533810 11.280691 10.550621 4.846733 3.489225 41 H 10.109246 8.807017 8.109477 2.452351 5.647422 42 H 3.933102 3.308152 2.067124 4.951240 12.111539 43 H 4.152067 2.772479 2.082459 5.053928 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074971 3.610954 1.516145 0.000000 15 C 4.744118 4.148309 2.689488 1.559411 0.000000 16 C 5.148366 5.061357 3.900196 2.590412 1.483026 17 C 5.898646 5.761660 4.990704 3.821323 2.454545 18 C 6.479607 5.908816 5.304311 4.364641 2.818375 19 C 5.932105 4.986501 4.493245 3.867052 2.425012 20 C 4.977455 3.930407 3.169661 2.667488 1.472953 21 C 5.512546 4.808292 2.595598 1.470846 1.576712 22 C 6.628148 6.180994 3.869494 2.619200 2.688721 23 C 8.499791 8.397630 6.063998 4.791333 4.901585 24 C 8.811843 8.385923 6.018478 4.834574 4.749236 25 C 10.215345 9.658313 7.290811 6.184998 5.984885 26 C 11.294861 10.883489 8.486374 7.339916 7.198781 27 C 12.588239 12.073652 9.681882 8.584749 8.372981 28 C 12.909454 12.179302 9.844640 8.843414 8.523558 29 C 11.984570 11.104836 8.841251 7.917957 7.532627 30 C 10.620207 9.802115 7.517132 6.550543 6.205290 31 C 14.306906 13.514999 11.200004 10.235878 9.880315 32 H 1.080490 3.134472 4.463574 4.897946 5.530120 33 H 3.148471 1.079844 2.882887 4.049549 4.422064 34 H 5.199239 5.469868 4.173249 2.767724 2.221493 35 H 7.546467 6.960210 6.336215 5.359805 3.803002 36 H 5.990076 4.919442 2.755291 2.180297 2.208190 37 H 9.263030 9.314737 7.004035 5.731561 5.879562 38 H 11.217590 11.002633 8.605299 7.405460 7.369520 39 H 13.435917 13.014551 10.605650 9.483115 9.308606 40 H 12.417388 11.380483 9.210872 8.390238 7.932179 41 H 9.948688 8.986630 6.786928 5.913916 5.502145 42 H 4.146701 2.668394 1.085569 2.172794 2.893182 43 H 3.889202 3.185374 1.093144 2.118470 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450526 0.000000 19 C 2.756058 2.366540 1.343790 0.000000 20 C 2.439367 2.729086 2.351915 1.328591 0.000000 21 C 2.641270 3.735095 4.062467 3.636594 2.647857 22 C 3.126242 4.172575 4.688774 4.610252 3.885670 23 C 4.788635 5.656904 6.389666 6.669598 6.161574 24 C 4.880508 5.632742 6.062416 6.221656 5.788343 25 C 6.132407 6.712403 6.954239 7.133697 6.846959 26 C 7.190464 7.746802 8.098711 8.398005 8.142808 27 C 8.396765 8.852441 9.070963 9.366373 9.200266 28 C 8.689691 9.057755 9.053361 9.246478 9.153802 29 C 7.843672 8.196918 8.050599 8.119763 8.027964 30 C 6.538196 6.990948 6.941573 6.986793 6.796251 31 C 10.051295 10.348543 10.260632 10.456210 10.431045 32 H 5.705325 6.392929 7.101149 6.700056 5.841420 33 H 5.500762 6.100506 5.994813 4.900389 3.901560 34 H 1.081341 2.107278 3.396928 3.837040 3.427454 35 H 3.303411 2.189073 1.088218 2.158320 3.323913 36 H 3.480396 4.387887 4.377970 3.701229 2.720756 37 H 5.620434 6.437497 7.258114 7.640156 7.172850 38 H 7.230362 7.850349 8.384985 8.760449 8.453159 39 H 9.249848 9.700201 9.989650 10.349470 10.190793 40 H 8.343229 8.616620 8.292812 8.270869 8.245868 41 H 5.999465 6.438444 6.245526 6.145810 5.942139 42 H 4.296116 5.227125 5.242671 4.226872 2.929780 43 H 4.684979 5.877454 6.283102 5.520171 4.196608 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409578 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419472 30 C 5.115099 4.125915 3.772376 2.483501 1.398223 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345758 7.349116 9.047509 9.483566 10.918472 33 H 5.014565 6.460578 8.787328 8.611686 9.788200 34 H 2.965316 3.098467 4.346631 4.736687 6.078053 35 H 4.883923 5.320170 6.782434 6.368744 7.078890 36 H 1.084839 2.122475 4.471963 3.900314 4.928367 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306714 4.853565 2.728097 2.737246 2.159626 39 H 8.227599 6.870751 5.069679 4.651727 3.402482 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719956 4.035151 2.670400 2.141894 42 H 2.762180 4.151192 6.480619 6.206922 7.346847 43 H 3.051766 4.063339 6.029629 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384346 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654238 12.787012 11.411515 33 H 11.074261 12.194205 12.177212 11.026453 9.779193 34 H 6.994309 8.272523 8.735507 8.028460 6.704199 35 H 8.162327 9.020991 8.932715 7.958692 6.975362 36 H 6.258315 7.315366 7.290562 6.190829 4.903145 37 H 2.915105 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145466 1.082609 42 H 8.624808 9.730523 9.738332 8.632239 7.368981 43 H 8.453557 9.654835 9.879102 8.944838 7.635899 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464220 4.163290 0.000000 34 H 10.127865 5.620311 6.061143 0.000000 35 H 10.054913 8.139787 6.990104 4.186910 0.000000 36 H 8.604305 6.918887 4.896919 3.974031 5.129430 37 H 6.632313 9.730597 9.760253 5.052153 7.595451 38 H 4.580447 11.775506 11.294088 6.874541 8.503372 39 H 2.671845 14.059697 13.176105 9.046136 9.917083 40 H 2.673134 13.268595 11.201483 8.646774 8.143533 41 H 4.596565 10.791821 8.889450 6.311292 6.326895 42 H 11.039582 5.196828 2.577239 4.782189 6.219367 43 H 11.231943 4.791812 3.555719 4.773908 7.296192 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319424 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083740 4.785589 4.287525 4.948721 2.478522 42 H 2.503748 7.484763 8.875031 10.707091 8.879302 43 H 3.185557 6.905734 8.517538 10.538168 9.360283 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.982779 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988785349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000042 0.000032 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000759 -0.000000200 -0.000000155 2 9 0.000000518 0.000001548 -0.000000221 3 9 0.000001147 -0.000000256 0.000000270 4 8 -0.000000096 -0.000000021 -0.000000556 5 1 -0.000000649 0.000000120 0.000000302 6 7 0.000000546 -0.000000235 0.000000280 7 7 -0.000000107 -0.000000151 -0.000000070 8 7 0.000000270 -0.000000251 0.000000281 9 7 -0.000000229 -0.000000004 0.000000095 10 7 -0.000000277 0.000000126 0.000000472 11 6 -0.000000201 -0.000000855 0.000000066 12 6 0.000000469 -0.000000850 0.000000545 13 6 0.000000128 -0.000000606 -0.000000041 14 6 -0.000000544 -0.000001095 0.000000001 15 6 0.000000860 0.000000455 0.000000511 16 6 -0.000000138 0.000000846 -0.000000217 17 6 0.000000580 0.000000476 -0.000000114 18 6 0.000001153 0.000001481 0.000000135 19 6 0.000001028 0.000000309 0.000000193 20 6 0.000000605 0.000000122 0.000000207 21 6 0.000000108 -0.000000021 -0.000000561 22 6 -0.000000456 -0.000000109 0.000000121 23 6 -0.000000889 0.000000371 -0.000000605 24 6 -0.000000452 -0.000000083 -0.000000054 25 6 -0.000000351 0.000000083 -0.000000231 26 6 -0.000000788 0.000000171 -0.000000439 27 6 -0.000000808 0.000000449 0.000000062 28 6 -0.000000382 -0.000000040 0.000000189 29 6 0.000000039 -0.000000027 0.000000358 30 6 -0.000000004 -0.000000313 -0.000000001 31 6 0.000000089 -0.000000209 -0.000001040 32 1 -0.000000217 -0.000000217 -0.000000060 33 1 0.000000853 -0.000000904 0.000000570 34 1 -0.000000201 0.000000708 -0.000000260 35 1 0.000001226 0.000001091 0.000000040 36 1 0.000000360 -0.000000510 0.000000396 37 1 -0.000001228 0.000000398 -0.000000446 38 1 -0.000001194 0.000000306 -0.000000439 39 1 -0.000001007 0.000000329 -0.000000451 40 1 0.000000463 -0.000000326 0.000000183 41 1 0.000000353 -0.000000238 0.000000107 42 1 0.000000337 -0.000000854 0.000000394 43 1 -0.000000157 -0.000001017 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001548 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000126 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -1.77D-11 DEPred=-3.97D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.11D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00245 0.00321 0.00969 0.01094 Eigenvalues --- 0.01282 0.01479 0.01546 0.01705 0.01803 Eigenvalues --- 0.01885 0.01900 0.01974 0.02067 0.02100 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02209 Eigenvalues --- 0.02233 0.02237 0.02246 0.02315 0.02414 Eigenvalues --- 0.02459 0.02513 0.02537 0.02556 0.02623 Eigenvalues --- 0.03122 0.03773 0.04406 0.05270 0.05661 Eigenvalues --- 0.05729 0.05874 0.06478 0.06630 0.07449 Eigenvalues --- 0.08636 0.08736 0.09240 0.10309 0.12697 Eigenvalues --- 0.13215 0.14265 0.15809 0.15990 0.15996 Eigenvalues --- 0.16000 0.16001 0.16011 0.16065 0.16141 Eigenvalues --- 0.16734 0.17730 0.18073 0.20249 0.21373 Eigenvalues --- 0.22085 0.22350 0.22709 0.23037 0.23745 Eigenvalues --- 0.24009 0.24103 0.24420 0.24658 0.24992 Eigenvalues --- 0.25029 0.25456 0.25978 0.26321 0.27909 Eigenvalues --- 0.29356 0.30173 0.31478 0.31763 0.32982 Eigenvalues --- 0.33368 0.33976 0.34364 0.35007 0.35037 Eigenvalues --- 0.35269 0.35349 0.35399 0.35461 0.35482 Eigenvalues --- 0.35548 0.35597 0.35723 0.35844 0.35898 Eigenvalues --- 0.35985 0.36148 0.36611 0.40492 0.42235 Eigenvalues --- 0.42752 0.43809 0.45971 0.46125 0.46698 Eigenvalues --- 0.46953 0.48174 0.48464 0.49502 0.49717 Eigenvalues --- 0.51124 0.51835 0.52265 0.52722 0.54417 Eigenvalues --- 0.55830 0.56306 0.58770 0.59497 0.64847 Eigenvalues --- 0.66604 0.82788 1.36285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.12308021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12011 0.87989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53940 -0.00000 0.00000 -0.00000 -0.00000 2.53940 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.038560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683745 5.295354 7.292379 2 9 0 -1.137260 7.903248 3.757309 3 9 0 3.818434 9.714450 3.897123 4 8 0 3.133877 5.686791 4.876771 5 1 0 3.390474 5.429202 3.965290 6 7 0 5.357695 7.367975 0.980747 7 7 0 4.538707 5.974595 2.543804 8 7 0 5.011184 7.105359 3.122099 9 7 0 2.005098 7.550190 8.468287 10 7 0 -0.404140 9.354705 15.459139 11 6 0 4.766631 6.183690 1.261130 12 6 0 5.489141 7.921444 2.171407 13 6 0 4.924871 7.275116 4.562746 14 6 0 3.516371 7.001190 5.052428 15 6 0 2.372890 8.051383 4.906460 16 6 0 1.033185 7.531592 4.539891 17 6 0 0.076969 8.365126 4.097071 18 6 0 0.271833 9.797717 4.214280 19 6 0 1.548547 10.216210 4.189058 20 6 0 2.585753 9.405060 4.366240 21 6 0 3.014524 7.630063 6.283709 22 6 0 2.263954 6.939214 7.351953 23 6 0 1.049617 5.495469 8.874050 24 6 0 1.314158 6.747664 9.348832 25 6 0 0.937959 7.291318 10.666856 26 6 0 0.268599 6.512031 11.616505 27 6 0 -0.078801 7.037734 12.848025 28 6 0 0.241610 8.363916 13.153345 29 6 0 0.910883 9.151715 12.213478 30 6 0 1.253487 8.616092 10.983785 31 6 0 -0.115828 8.912701 14.429336 32 1 0 4.496800 5.456318 0.509079 33 1 0 5.909591 8.892065 2.388616 34 1 0 0.829919 6.474728 4.644869 35 1 0 -0.578276 10.414986 4.498025 36 1 0 3.615459 8.436293 6.690829 37 1 0 0.527467 4.685073 9.359729 38 1 0 0.014653 5.481159 11.398166 39 1 0 -0.597115 6.426410 13.577589 40 1 0 1.158952 10.179846 12.450718 41 1 0 1.771764 9.219600 10.249477 42 1 0 5.255214 8.280380 4.805185 43 1 0 5.586403 6.550827 5.045182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220718 0.000000 3 F 5.967669 5.278153 0.000000 4 O 2.844515 4.940495 4.201234 0.000000 5 H 3.741706 5.163772 4.307105 0.981322 0.000000 6 N 7.591466 7.083802 4.047285 4.790694 4.066484 7 N 5.582217 6.116281 4.041878 2.738451 1.906964 8 N 5.633756 6.232454 2.971644 2.935216 2.479349 9 N 2.563262 5.673833 5.372872 4.200641 5.166706 10 N 9.355936 11.814271 12.314209 11.745538 12.724670 11 C 6.831493 6.636544 4.507083 3.998207 3.126586 12 C 6.899402 6.813561 2.997370 4.226102 3.719367 13 C 4.677099 6.147578 2.760002 2.414343 2.473606 14 C 3.359431 4.913992 2.964414 1.380145 1.915428 15 C 3.709883 3.696437 2.423664 2.484206 2.965993 16 C 3.605576 2.336962 3.596614 2.815970 3.210456 17 C 4.713302 1.342804 3.982362 4.138369 4.429033 18 C 5.633779 2.404865 3.561727 5.052713 5.373253 19 C 5.819253 3.570680 2.342942 4.847872 5.134026 20 C 5.124997 4.060426 1.354730 3.792969 4.076247 21 C 2.870410 4.867714 3.269057 2.402088 3.218726 22 C 1.744267 5.041735 4.696189 2.907208 3.875393 23 C 1.715764 6.063074 7.087732 4.512093 5.438744 24 C 2.544561 6.213690 6.692857 4.943293 5.918780 25 C 3.990885 7.240362 7.745837 6.397003 7.375181 26 C 4.709671 8.104250 9.079959 7.369861 8.334249 27 C 6.083392 9.192963 10.122841 8.699841 9.670896 28 C 6.771022 9.507838 10.014752 9.166999 10.146342 29 C 6.299686 8.789787 8.827926 8.412768 9.382861 30 C 4.983863 7.644983 7.616175 7.029387 7.998891 31 C 8.201207 10.768216 11.271589 10.593326 11.572604 32 H 7.345226 6.948460 5.483677 4.581202 3.629061 33 H 7.405471 7.246323 2.706446 4.916227 4.563252 34 H 3.021466 2.588093 4.470587 2.445986 2.848052 35 H 6.255860 2.677676 4.492537 6.023235 6.394751 36 H 3.736158 5.610527 3.078908 3.329037 4.064699 37 H 2.446090 6.671962 8.121894 5.281451 6.152277 38 H 4.435975 8.097908 9.415686 7.231903 8.163731 39 H 6.781259 9.945386 11.136414 9.495871 10.454262 40 H 7.123351 9.275281 8.969583 9.025106 9.977515 41 H 4.914456 7.234877 6.692244 6.572827 7.515207 42 H 5.277491 6.488760 2.223842 3.351403 3.508832 43 H 4.675131 6.978203 3.801614 2.605726 2.691898 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355097 0.000000 9 N 8.205873 6.633338 6.149484 0.000000 10 N 15.708903 14.235966 13.659716 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838144 15.439419 12 C 1.319574 2.198232 1.340990 7.206045 14.606465 13 C 3.609249 2.432407 1.453180 4.884055 12.306682 14 C 4.483702 2.896940 2.443662 3.775373 11.367017 15 C 4.978687 3.819156 3.322574 3.615672 10.989521 16 C 5.603183 4.324036 4.244559 4.046882 11.163315 17 C 6.212233 5.294750 5.184983 4.846579 11.415222 18 C 6.498105 5.967660 5.559055 5.113919 11.273866 19 C 5.737186 5.444191 4.775526 5.062401 11.470392 20 C 4.826483 4.347803 3.566402 4.539217 11.488881 21 C 5.803494 4.364699 3.775942 2.407842 9.942342 22 C 7.095585 5.405857 5.046438 1.298653 8.870162 23 C 9.185316 7.243985 7.167335 2.302057 7.769846 24 C 9.314494 7.569924 7.250389 1.377245 6.861856 25 C 10.647095 8.982378 8.576077 2.457541 5.387464 26 C 11.821627 10.041740 9.746747 3.742255 4.826925 27 C 13.057443 11.341456 10.977530 4.877228 3.506011 28 C 13.241539 11.693428 11.178492 5.071667 2.591397 29 C 12.211884 10.805452 10.181022 4.217658 3.507820 30 C 10.884074 9.434164 8.843568 2.833513 4.829293 31 C 14.601717 13.098207 12.546168 6.472160 1.157146 32 H 2.148963 2.100112 3.132379 8.598946 16.208668 33 H 2.146982 3.227234 2.130130 7.349020 14.522941 34 H 5.892744 4.291820 4.494385 4.142004 11.259023 35 H 7.542630 7.051210 6.639945 5.535690 11.013652 36 H 6.064793 4.910209 4.056509 2.556912 9.689371 37 H 10.036752 8.013098 8.054162 3.344691 7.737968 38 H 11.858784 9.955413 9.802888 4.102066 5.627721 39 H 13.965197 12.178884 11.884076 5.842890 3.486026 40 H 12.533806 11.280684 10.550606 4.846731 3.489227 41 H 10.109241 8.807009 8.109461 2.452347 5.647423 42 H 3.933105 3.308153 2.067125 4.951237 12.111531 43 H 4.152068 2.772472 2.082458 5.053922 12.336889 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540599 0.000000 14 C 4.074972 3.610951 1.516146 0.000000 15 C 4.744123 4.148303 2.689486 1.559410 0.000000 16 C 5.148372 5.061349 3.900196 2.590412 1.483026 17 C 5.898657 5.761652 4.990704 3.821323 2.454546 18 C 6.479622 5.908810 5.304311 4.364640 2.818375 19 C 5.932120 4.986497 4.493244 3.867052 2.425012 20 C 4.977465 3.930403 3.169661 2.667489 1.472952 21 C 5.512547 4.808291 2.595597 1.470846 1.576713 22 C 6.628147 6.180992 3.869494 2.619200 2.688722 23 C 8.499788 8.397628 6.063999 4.791333 4.901584 24 C 8.811841 8.385920 6.018477 4.834574 4.749239 25 C 10.215344 9.658311 7.290808 6.184997 5.984889 26 C 11.294861 10.883491 8.486382 7.339919 7.198774 27 C 12.588238 12.073653 9.681887 8.584750 8.372977 28 C 12.909453 12.179299 9.844633 8.843412 8.523564 29 C 11.984569 11.104828 8.841234 7.917952 7.532643 30 C 10.620206 9.802107 7.517115 6.550538 6.205308 31 C 14.306905 13.514995 11.199996 10.235875 9.880322 32 H 1.080490 3.134473 4.463573 4.897947 5.530128 33 H 3.148472 1.079844 2.882888 4.049544 4.422051 34 H 5.199240 5.469859 4.173249 2.767723 2.221493 35 H 7.546482 6.960205 6.336214 5.359804 3.803001 36 H 5.990079 4.919443 2.755291 2.180298 2.208191 37 H 9.263027 9.314734 7.004037 5.731561 5.879561 38 H 11.217590 11.002640 8.605317 7.405465 7.369504 39 H 13.435917 13.014555 10.605660 9.483118 9.308596 40 H 12.417387 11.380472 9.210847 8.390231 7.932203 41 H 9.948686 8.986618 6.786899 5.913909 5.502174 42 H 4.146704 2.668397 1.085569 2.172794 2.893180 43 H 3.889199 3.185378 1.093144 2.118470 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756058 2.366541 1.343790 0.000000 20 C 2.439366 2.729086 2.351914 1.328591 0.000000 21 C 2.641270 3.735095 4.062465 3.636593 2.647857 22 C 3.126243 4.172575 4.688772 4.610251 3.885670 23 C 4.788632 5.656899 6.389659 6.669594 6.161572 24 C 4.880512 5.632744 6.062416 6.221657 5.788344 25 C 6.132414 6.712409 6.954243 7.133700 6.846962 26 C 7.190448 7.746777 8.098683 8.397986 8.142798 27 C 8.396755 8.852425 9.070943 9.366359 9.200259 28 C 8.689703 9.057770 9.053374 9.246487 9.153808 29 C 7.843704 8.196962 8.050644 8.119796 8.027983 30 C 6.538229 6.990994 6.941619 6.986827 6.796271 31 C 10.051308 10.348560 10.260648 10.456222 10.431052 32 H 5.705334 6.392946 7.101170 6.700076 5.841434 33 H 5.500747 6.100489 5.994796 4.900374 3.901546 34 H 1.081341 2.107277 3.396928 3.837040 3.427453 35 H 3.303410 2.189072 1.088218 2.158321 3.323913 36 H 3.480396 4.387887 4.377968 3.701228 2.720757 37 H 5.620432 6.437492 7.258108 7.640152 7.172848 38 H 7.230326 7.850295 8.384929 8.760409 8.453137 39 H 9.249827 9.700167 9.989612 10.349443 10.190779 40 H 8.343275 8.616688 8.292883 8.270921 8.245898 41 H 5.999520 6.438520 6.245608 6.145871 5.942175 42 H 4.296115 5.227124 5.242668 4.226870 2.929778 43 H 4.684978 5.877453 6.283101 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214712 4.270474 2.796068 29 C 6.473244 5.510026 4.953702 3.761422 2.419473 30 C 5.115097 4.125914 3.772377 2.483501 1.398223 31 C 8.820175 7.723170 6.625476 5.704714 4.230319 32 H 6.345759 7.349116 9.047505 9.483565 10.918471 33 H 5.014560 6.460574 8.787325 8.611682 9.788196 34 H 2.965316 3.098470 4.346630 4.736692 6.078061 35 H 4.883920 5.320166 6.782424 6.368743 7.078895 36 H 1.084839 2.122474 4.471962 3.900312 4.928364 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227600 6.870752 5.069680 4.651727 3.402483 40 H 6.926510 6.141671 5.894734 4.628786 3.402145 41 H 4.449538 3.719953 4.035151 2.670399 2.141893 42 H 2.762180 4.151192 6.480620 6.206921 7.346844 43 H 3.051764 4.063337 6.029630 6.067308 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384346 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931769 13.254682 13.654238 12.787013 11.411516 33 H 11.074262 12.194205 12.177206 11.026442 9.779182 34 H 6.994296 8.272516 8.735520 8.028491 6.704231 35 H 8.162291 9.020965 8.932730 7.958748 6.975418 36 H 6.258318 7.315367 7.290557 6.190817 4.903133 37 H 2.915103 4.250975 5.292175 5.314300 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624817 9.730528 9.738325 8.632221 7.368963 43 H 8.453569 9.654843 9.879090 8.944808 7.635869 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464213 4.163291 0.000000 34 H 10.127880 5.620314 6.061128 0.000000 35 H 10.054932 8.139808 6.990088 4.186909 0.000000 36 H 8.604299 6.918890 4.896918 3.974032 5.129428 37 H 6.632313 9.730592 9.760249 5.052153 7.595442 38 H 4.580447 11.775503 11.294094 6.874508 8.503302 39 H 2.671844 14.059694 13.176108 9.046119 9.917035 40 H 2.673134 13.268598 11.201467 8.646817 8.143622 41 H 4.596565 10.791823 8.889433 6.311341 6.326992 42 H 11.039574 5.196830 2.577242 4.782188 6.219365 43 H 11.231929 4.791807 3.555727 4.773907 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622510 2.247656 0.000000 39 H 8.319428 4.699711 2.453089 0.000000 40 H 6.500056 6.336049 4.949236 4.294403 0.000000 41 H 4.083718 4.785589 4.287524 4.948721 2.478523 42 H 2.503749 7.484764 8.875050 10.707103 8.879274 43 H 3.185555 6.905736 8.517569 10.538186 9.360239 41 42 43 41 H 0.000000 42 H 6.531222 0.000000 43 H 6.982729 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636852 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986062646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000030 -0.000024 0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2853 2044. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 0.000000249 -0.000000326 2 9 0.000000023 0.000001312 -0.000000374 3 9 0.000000512 -0.000000345 0.000000500 4 8 -0.000000412 -0.000000033 -0.000000072 5 1 -0.000000538 0.000000019 -0.000000052 6 7 0.000000565 -0.000000595 -0.000000112 7 7 -0.000000276 -0.000000351 0.000000119 8 7 0.000000036 -0.000001057 -0.000000265 9 7 -0.000000295 -0.000000130 -0.000000178 10 7 0.000000034 -0.000000262 -0.000000617 11 6 0.000000063 -0.000000013 0.000000399 12 6 0.000000440 -0.000000682 0.000000611 13 6 0.000000033 -0.000000697 0.000000486 14 6 0.000000087 -0.000000791 -0.000000228 15 6 0.000000379 0.000000450 0.000000688 16 6 0.000000122 0.000000600 -0.000000109 17 6 0.000000889 0.000000996 0.000000019 18 6 0.000001057 0.000001297 -0.000000047 19 6 0.000001227 0.000000008 0.000000288 20 6 0.000001319 0.000000502 -0.000000143 21 6 -0.000000027 -0.000000097 -0.000000242 22 6 -0.000000110 -0.000000165 -0.000000025 23 6 -0.000000778 0.000000195 -0.000000199 24 6 -0.000000545 0.000000057 -0.000000139 25 6 -0.000000441 0.000000173 -0.000000057 26 6 -0.000000722 0.000000185 -0.000000302 27 6 -0.000000688 0.000000276 -0.000000187 28 6 -0.000000292 -0.000000053 -0.000000083 29 6 0.000000022 -0.000000038 0.000000207 30 6 -0.000000089 -0.000000314 -0.000000057 31 6 -0.000000329 0.000000274 0.000000414 32 1 -0.000000163 -0.000000114 -0.000000002 33 1 0.000000902 -0.000000759 0.000000444 34 1 -0.000000212 0.000000662 -0.000000249 35 1 0.000001163 0.000001290 0.000000111 36 1 0.000000390 -0.000000537 0.000000232 37 1 -0.000001260 0.000000231 -0.000000467 38 1 -0.000001125 0.000000255 -0.000000406 39 1 -0.000000967 0.000000274 -0.000000365 40 1 0.000000401 -0.000000261 0.000000165 41 1 0.000000288 -0.000000171 0.000000110 42 1 0.000000331 -0.000000848 0.000000299 43 1 -0.000000045 -0.000000991 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000104 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -5.46D-12 DEPred=-5.04D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 1.18D-04 DXMaxT set to 2.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00261 0.00301 0.00787 0.01129 Eigenvalues --- 0.01278 0.01457 0.01549 0.01631 0.01803 Eigenvalues --- 0.01885 0.01898 0.01983 0.02079 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02201 0.02205 Eigenvalues --- 0.02216 0.02232 0.02243 0.02253 0.02357 Eigenvalues --- 0.02448 0.02508 0.02538 0.02559 0.02608 Eigenvalues --- 0.02782 0.03799 0.04474 0.05382 0.05652 Eigenvalues --- 0.05695 0.05889 0.06458 0.06724 0.07455 Eigenvalues --- 0.08244 0.08457 0.09253 0.10361 0.12216 Eigenvalues --- 0.13049 0.14325 0.15774 0.15865 0.15989 Eigenvalues --- 0.15993 0.16000 0.16001 0.16012 0.16078 Eigenvalues --- 0.16558 0.17824 0.18125 0.19597 0.20983 Eigenvalues --- 0.22030 0.22499 0.22698 0.22957 0.23735 Eigenvalues --- 0.23903 0.24083 0.24362 0.24413 0.24992 Eigenvalues --- 0.25070 0.25456 0.25871 0.26242 0.27996 Eigenvalues --- 0.29207 0.30119 0.30508 0.31741 0.32663 Eigenvalues --- 0.33295 0.34249 0.34400 0.34950 0.35048 Eigenvalues --- 0.35216 0.35329 0.35380 0.35408 0.35475 Eigenvalues --- 0.35503 0.35568 0.35672 0.35774 0.35857 Eigenvalues --- 0.35999 0.36228 0.36605 0.40379 0.42102 Eigenvalues --- 0.42744 0.43153 0.44252 0.46039 0.46272 Eigenvalues --- 0.46877 0.47780 0.48493 0.48967 0.49568 Eigenvalues --- 0.50637 0.51212 0.51793 0.52487 0.53250 Eigenvalues --- 0.54880 0.56288 0.56701 0.58768 0.60662 Eigenvalues --- 0.64914 0.66883 1.33387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.10182534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69398 0.30602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.386025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295348 7.292386 2 9 0 -1.137262 7.903258 3.757326 3 9 0 3.818437 9.714441 3.897112 4 8 0 3.133872 5.686788 4.876769 5 1 0 3.390455 5.429207 3.965281 6 7 0 5.357709 7.367973 0.980746 7 7 0 4.538678 5.974606 2.543792 8 7 0 5.011180 7.105356 3.122094 9 7 0 2.005100 7.550189 8.468287 10 7 0 -0.404161 9.354711 15.459130 11 6 0 4.766614 6.183703 1.261120 12 6 0 5.489163 7.921433 2.171409 13 6 0 4.924871 7.275109 4.562742 14 6 0 3.516370 7.001186 5.052426 15 6 0 2.372893 8.051384 4.906466 16 6 0 1.033184 7.531597 4.539902 17 6 0 0.076970 8.365133 4.097083 18 6 0 0.271838 9.797725 4.214288 19 6 0 1.548554 10.216209 4.189060 20 6 0 2.585759 9.405059 4.366240 21 6 0 3.014530 7.630060 6.283711 22 6 0 2.263961 6.939211 7.351956 23 6 0 1.049631 5.495463 8.874056 24 6 0 1.314164 6.747661 9.348834 25 6 0 0.937960 7.291317 10.666856 26 6 0 0.268617 6.512025 11.616512 27 6 0 -0.078789 7.037729 12.848030 28 6 0 0.241599 8.363918 13.153340 29 6 0 0.910856 9.151723 12.213467 30 6 0 1.253466 8.616098 10.983776 31 6 0 -0.115843 8.912705 14.429329 32 1 0 4.496769 5.456341 0.509064 33 1 0 5.909638 8.892042 2.388624 34 1 0 0.829914 6.474734 4.644883 35 1 0 -0.578266 10.414998 4.498038 36 1 0 3.615471 8.436286 6.690830 37 1 0 0.527485 4.685065 9.359736 38 1 0 0.014689 5.481146 11.398180 39 1 0 -0.597090 6.426400 13.577600 40 1 0 1.158908 10.179860 12.450700 41 1 0 1.771731 9.219611 10.249462 42 1 0 5.255216 8.280372 4.805182 43 1 0 5.586402 6.550817 5.045176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967672 5.278151 0.000000 4 O 2.844514 4.940494 4.201231 0.000000 5 H 3.741705 5.163758 4.307093 0.981322 0.000000 6 N 7.591474 7.083825 4.047279 4.790702 4.066491 7 N 5.582212 6.116262 4.041854 2.738448 1.906963 8 N 5.633754 6.232456 2.971635 2.935217 2.479352 9 N 2.563262 5.673822 5.372879 4.200642 5.166705 10 N 9.355936 11.814244 12.314219 11.745539 12.724671 11 C 6.831496 6.636541 4.507062 3.998211 3.126590 12 C 6.899407 6.813588 2.997375 4.226110 3.719374 13 C 4.677093 6.147579 2.760000 2.414342 2.473610 14 C 3.359429 4.913992 2.964414 1.380145 1.915426 15 C 3.709886 3.696438 2.423665 2.484207 2.965987 16 C 3.605582 2.336963 3.596613 2.815971 3.210446 17 C 4.713312 1.342804 3.982361 4.138368 4.429020 18 C 5.633791 2.404866 3.561727 5.052714 5.373242 19 C 5.819260 3.570679 2.342941 4.847868 5.134011 20 C 5.125003 4.060428 1.354730 3.792967 4.076236 21 C 2.870410 4.867714 3.269062 2.402089 3.218725 22 C 1.744267 5.041733 4.696195 2.907208 3.875393 23 C 1.715764 6.063078 7.087739 4.512092 5.438743 24 C 2.544561 6.213683 6.692865 4.943294 5.918779 25 C 3.990885 7.240348 7.745845 6.397004 7.375182 26 C 4.709671 8.104248 9.079969 7.369860 8.334249 27 C 6.083392 9.192955 10.122850 8.699842 9.670896 28 C 6.771022 9.507816 10.014761 9.167001 10.146342 29 C 6.299686 8.789754 8.827935 8.412771 9.382863 30 C 4.983863 7.644953 7.616183 7.029390 7.998892 31 C 8.201207 10.768191 11.271599 10.593328 11.572605 32 H 7.345229 6.948447 5.483650 4.581204 3.629063 33 H 7.405480 7.246367 2.706474 4.916237 4.563262 34 H 3.021469 2.588092 4.470586 2.445988 2.848045 35 H 6.255874 2.677679 4.492537 6.023236 6.394739 36 H 3.736156 5.610529 3.078918 3.329037 4.064699 37 H 2.446090 6.671968 8.121900 5.281449 6.152276 38 H 4.435974 8.097918 9.415695 7.231902 8.163730 39 H 6.781259 9.945385 11.136424 9.495871 10.454262 40 H 7.123351 9.275239 8.969592 9.025110 9.977517 41 H 4.914456 7.234837 6.692251 6.572831 7.515209 42 H 5.277485 6.488760 2.223844 3.351403 3.508834 43 H 4.675123 6.978203 3.801614 2.605726 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633335 6.149486 0.000000 10 N 15.708911 14.235965 13.659720 7.611354 0.000000 11 C 1.352959 1.319441 2.091048 7.838145 15.439420 12 C 1.319575 2.198232 1.340989 7.206053 14.606474 13 C 3.609248 2.432409 1.453180 4.884057 12.306688 14 C 4.483709 2.896934 2.443663 3.775374 11.367019 15 C 4.978701 3.819144 3.322576 3.615666 10.989513 16 C 5.603204 4.324022 4.244563 4.046872 11.163298 17 C 6.212254 5.294731 5.184985 4.846570 11.415202 18 C 6.498121 5.967639 5.559056 5.113915 11.273850 19 C 5.737194 5.444166 4.775521 5.062399 11.470385 20 C 4.826489 4.347782 3.566398 4.539218 11.488880 21 C 5.803500 4.364693 3.775943 2.407842 9.942343 22 C 7.095593 5.405852 5.046439 1.298653 8.870162 23 C 9.185324 7.243982 7.167335 2.302057 7.769845 24 C 9.314502 7.569921 7.250390 1.377245 6.861856 25 C 10.647103 8.982376 8.576079 2.457541 5.387463 26 C 11.821634 10.041737 9.746747 3.742255 4.826925 27 C 13.057451 11.341453 10.977531 4.877228 3.506011 28 C 13.241546 11.693426 11.178496 5.071667 2.591397 29 C 12.211891 10.805451 10.181028 4.217659 3.507820 30 C 10.884082 9.434163 8.843574 2.833513 4.829292 31 C 14.601725 13.098205 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598945 16.208666 33 H 2.146982 3.227234 2.130130 7.349034 14.522956 34 H 5.892767 4.291811 4.494392 4.141991 11.259003 35 H 7.542646 7.051189 6.639944 5.535684 11.013631 36 H 6.064796 4.910204 4.056508 2.556915 9.689377 37 H 10.036760 8.013095 8.054161 3.344692 7.737968 38 H 11.858791 9.955409 9.802886 4.102066 5.627721 39 H 13.965204 12.178881 11.884076 5.842890 3.486026 40 H 12.533814 11.280684 10.550614 4.846732 3.489227 41 H 10.109249 8.807009 8.109469 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111538 43 H 4.152064 2.772484 2.082459 5.053925 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540598 0.000000 14 C 4.074972 3.610959 1.516145 0.000000 15 C 4.744122 4.148321 2.689487 1.559411 0.000000 16 C 5.148373 5.061372 3.900197 2.590412 1.483027 17 C 5.898652 5.761678 4.990705 3.821323 2.454547 18 C 6.479612 5.908833 5.304312 4.364641 2.818376 19 C 5.932104 4.986513 4.493242 3.867050 2.425010 20 C 4.977453 3.930418 3.169659 2.667488 1.472953 21 C 5.512546 4.808298 2.595597 1.470846 1.576710 22 C 6.628148 6.181000 3.869493 2.619200 2.688720 23 C 8.499791 8.397634 6.063996 4.791332 4.901584 24 C 8.811843 8.385928 6.018478 4.834574 4.749235 25 C 10.215346 9.658319 7.290811 6.184998 5.984883 26 C 11.294863 10.883497 8.486381 7.339919 7.198772 27 C 12.588240 12.073660 9.681888 8.584751 8.372973 28 C 12.909454 12.179308 9.844638 8.843414 8.523557 29 C 11.984570 11.104838 8.841243 7.917955 7.532633 30 C 10.620207 9.802117 7.517123 6.550541 6.205297 31 C 14.306907 13.515004 11.200002 10.235877 9.880313 32 H 1.080490 3.134472 4.463574 4.897945 5.530122 33 H 3.148471 1.079844 2.882886 4.049557 4.422081 34 H 5.199246 5.469883 4.173250 2.767724 2.221494 35 H 7.546472 6.960228 6.336214 5.359805 3.803002 36 H 5.990076 4.919447 2.755289 2.180298 2.208190 37 H 9.263030 9.314740 7.004033 5.731560 5.879562 38 H 11.217592 11.002644 8.605312 7.405463 7.369505 39 H 13.435919 13.014561 10.605659 9.483118 9.308594 40 H 12.417388 11.380484 9.210859 8.390235 7.932189 41 H 9.948687 8.986630 6.786911 5.913913 5.502159 42 H 4.146702 2.668395 1.085569 2.172794 2.893179 43 H 3.889204 3.185370 1.093144 2.118470 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328590 0.000000 21 C 2.641268 3.735094 4.062467 3.636593 2.647859 22 C 3.126240 4.172575 4.688775 4.610253 3.885674 23 C 4.788633 5.656902 6.389668 6.669599 6.161578 24 C 4.880505 5.632739 6.062416 6.221658 5.788347 25 C 6.132403 6.712399 6.954239 7.133699 6.846964 26 C 7.190444 7.746776 8.098688 8.397991 8.142803 27 C 8.396748 8.852419 9.070944 9.366362 9.200263 28 C 8.689688 9.057753 9.053363 9.246482 9.153808 29 C 7.843683 8.196937 8.050623 8.119784 8.027979 30 C 6.538208 6.990970 6.941599 6.986816 6.796267 31 C 10.051292 10.348541 10.260634 10.456216 10.431051 32 H 5.705328 6.392932 7.101150 6.700051 5.841415 33 H 5.500783 6.100532 5.994839 4.900412 3.901579 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701233 2.720762 37 H 5.620434 6.437498 7.258118 7.640159 7.172855 38 H 7.230329 7.850304 8.384944 8.760421 8.453146 39 H 9.249823 9.700167 9.989618 10.349450 10.190785 40 H 8.343250 8.616654 8.292852 8.270903 8.245891 41 H 5.999493 6.438487 6.245576 6.145852 5.942167 42 H 4.296114 5.227124 5.242669 4.226868 2.929776 43 H 4.684979 5.877454 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409578 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398223 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349115 9.047507 9.483565 10.918471 33 H 5.014574 6.460586 8.787335 8.611694 9.788209 34 H 2.965313 3.098463 4.346626 4.736681 6.078046 35 H 4.883922 5.320169 6.782434 6.368742 7.078888 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762178 4.151190 6.480618 6.206921 7.346847 43 H 3.051763 4.063336 6.029626 6.067309 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781516 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384346 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931770 13.254682 13.654237 12.787011 11.411515 33 H 11.074273 12.194217 12.177221 11.026459 9.779199 34 H 6.994287 8.272504 8.735501 8.028467 6.704208 35 H 8.162297 9.020964 8.932714 7.958718 6.975391 36 H 6.258319 7.315369 7.290561 6.190825 4.903140 37 H 2.915104 4.250975 5.292175 5.314300 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624816 9.730528 9.738331 8.632230 7.368972 43 H 8.453567 9.654844 9.879098 8.944822 7.635882 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127860 5.620315 6.061162 0.000000 35 H 10.054913 8.139789 6.990130 4.186910 0.000000 36 H 8.604304 6.918886 4.896927 3.974030 5.129432 37 H 6.632313 9.730595 9.760258 5.052150 7.595454 38 H 4.580447 11.775504 11.294102 6.874506 8.503320 39 H 2.671844 14.059695 13.176118 9.046110 9.917042 40 H 2.673134 13.268595 11.201486 8.646790 8.143580 41 H 4.596565 10.791821 8.889452 6.311314 6.326952 42 H 11.039580 5.196828 2.577239 4.782189 6.219364 43 H 11.231938 4.791815 3.555711 4.773909 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622509 2.247656 0.000000 39 H 8.319429 4.699711 2.453089 0.000000 40 H 6.500065 6.336049 4.949236 4.294402 0.000000 41 H 4.083729 4.785589 4.287524 4.948721 2.478523 42 H 2.503746 7.484761 8.875045 10.707101 8.879287 43 H 3.185552 6.905730 8.517561 10.538183 9.360258 41 42 43 41 H 0.000000 42 H 6.531235 0.000000 43 H 6.982748 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986451380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2764 1241. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000025 -0.000000245 2 9 0.000000245 0.000001395 -0.000000298 3 9 0.000000972 -0.000000225 0.000000397 4 8 -0.000000388 -0.000000034 -0.000000375 5 1 -0.000000536 -0.000000091 0.000000226 6 7 0.000000519 -0.000000264 -0.000000122 7 7 0.000000122 -0.000000317 0.000000018 8 7 0.000000186 -0.000000541 -0.000000011 9 7 -0.000000203 -0.000000140 0.000000080 10 7 0.000000026 -0.000000223 -0.000000471 11 6 -0.000000175 -0.000000641 0.000000380 12 6 0.000000319 -0.000000745 0.000000773 13 6 0.000000073 -0.000000689 0.000000144 14 6 -0.000000228 -0.000000551 -0.000000028 15 6 0.000000552 0.000000227 -0.000000017 16 6 -0.000000030 0.000000785 -0.000000130 17 6 0.000000804 0.000001059 -0.000000010 18 6 0.000000958 0.000000778 0.000000117 19 6 0.000001081 0.000000912 0.000000105 20 6 0.000000896 -0.000000157 0.000000357 21 6 0.000000184 -0.000000293 0.000000009 22 6 -0.000000236 -0.000000022 -0.000000033 23 6 -0.000000766 0.000000322 -0.000000405 24 6 -0.000000558 0.000000035 -0.000000131 25 6 -0.000000424 0.000000119 -0.000000129 26 6 -0.000000690 0.000000191 -0.000000547 27 6 -0.000000820 0.000000102 -0.000000149 28 6 -0.000000278 -0.000000124 -0.000000117 29 6 0.000000226 0.000000137 0.000000035 30 6 -0.000000045 -0.000000423 -0.000000107 31 6 -0.000000411 0.000000373 0.000000580 32 1 -0.000000135 -0.000000159 -0.000000080 33 1 0.000000784 -0.000000789 0.000000476 34 1 -0.000000168 0.000000683 -0.000000266 35 1 0.000001252 0.000001198 0.000000036 36 1 0.000000365 -0.000000470 0.000000251 37 1 -0.000001242 0.000000306 -0.000000466 38 1 -0.000001182 0.000000290 -0.000000400 39 1 -0.000001036 0.000000283 -0.000000350 40 1 0.000000460 -0.000000241 0.000000226 41 1 0.000000329 -0.000000192 0.000000141 42 1 0.000000377 -0.000000876 0.000000355 43 1 -0.000000150 -0.000001014 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000506 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 0.000000118 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= 8.19D-12 DEPred=-2.39D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 8.03D-05 DXMaxT set to 1.17D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00245 0.00427 0.00928 0.01130 Eigenvalues --- 0.01190 0.01522 0.01544 0.01711 0.01807 Eigenvalues --- 0.01881 0.01901 0.01981 0.02039 0.02093 Eigenvalues --- 0.02118 0.02152 0.02171 0.02179 0.02206 Eigenvalues --- 0.02216 0.02233 0.02243 0.02250 0.02391 Eigenvalues --- 0.02502 0.02517 0.02541 0.02573 0.02621 Eigenvalues --- 0.03342 0.03825 0.03973 0.05445 0.05670 Eigenvalues --- 0.05693 0.05884 0.06500 0.06734 0.07458 Eigenvalues --- 0.08342 0.08364 0.09265 0.10429 0.12806 Eigenvalues --- 0.13406 0.14575 0.15813 0.15963 0.15991 Eigenvalues --- 0.15994 0.16001 0.16012 0.16031 0.16083 Eigenvalues --- 0.16565 0.17668 0.18181 0.19750 0.21079 Eigenvalues --- 0.22050 0.22515 0.22786 0.22983 0.23747 Eigenvalues --- 0.23953 0.24160 0.24365 0.24491 0.24983 Eigenvalues --- 0.25037 0.25620 0.25891 0.26634 0.28043 Eigenvalues --- 0.29264 0.30139 0.31140 0.31746 0.32674 Eigenvalues --- 0.33305 0.34258 0.34371 0.34927 0.35025 Eigenvalues --- 0.35234 0.35344 0.35378 0.35450 0.35473 Eigenvalues --- 0.35480 0.35599 0.35669 0.35835 0.35865 Eigenvalues --- 0.35987 0.36187 0.36632 0.40434 0.42269 Eigenvalues --- 0.42749 0.44089 0.45153 0.46035 0.46216 Eigenvalues --- 0.46882 0.47973 0.48511 0.49371 0.49532 Eigenvalues --- 0.51012 0.51197 0.51733 0.52616 0.53648 Eigenvalues --- 0.54948 0.56325 0.57222 0.58670 0.61324 Eigenvalues --- 0.64919 0.67034 1.33684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.79004938D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43880 0.56120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.454368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295355 7.292379 2 9 0 -1.137262 7.903253 3.757312 3 9 0 3.818432 9.714447 3.897113 4 8 0 3.133874 5.686791 4.876769 5 1 0 3.390468 5.429204 3.965285 6 7 0 5.357704 7.367971 0.980749 7 7 0 4.538706 5.974594 2.543803 8 7 0 5.011184 7.105356 3.122099 9 7 0 2.005096 7.550191 8.468287 10 7 0 -0.404138 9.354703 15.459140 11 6 0 4.766635 6.183689 1.261130 12 6 0 5.489148 7.921440 2.171409 13 6 0 4.924870 7.275115 4.562746 14 6 0 3.516369 7.001189 5.052426 15 6 0 2.372889 8.051386 4.906462 16 6 0 1.033182 7.531596 4.539895 17 6 0 0.076968 8.365130 4.097074 18 6 0 0.271833 9.797722 4.214280 19 6 0 1.548548 10.216209 4.189056 20 6 0 2.585754 9.405061 4.366237 21 6 0 3.014524 7.630063 6.283709 22 6 0 2.263953 6.939214 7.351953 23 6 0 1.049616 5.495469 8.874050 24 6 0 1.314157 6.747664 9.348831 25 6 0 0.937958 7.291318 10.666856 26 6 0 0.268606 6.512029 11.616508 27 6 0 -0.078793 7.037731 12.848029 28 6 0 0.241610 8.363915 13.153345 29 6 0 0.910875 9.151717 12.213475 30 6 0 1.253478 8.616094 10.983781 31 6 0 -0.115826 8.912699 14.429337 32 1 0 4.496805 5.456317 0.509078 33 1 0 5.909601 8.892059 2.388619 34 1 0 0.829915 6.474732 4.644873 35 1 0 -0.578274 10.414993 4.498028 36 1 0 3.615463 8.436289 6.690829 37 1 0 0.527465 4.685073 9.359728 38 1 0 0.014667 5.481154 11.398172 39 1 0 -0.597101 6.426404 13.577596 40 1 0 1.158938 10.179850 12.450713 41 1 0 1.771749 9.219605 10.249471 42 1 0 5.255210 8.280381 4.805183 43 1 0 5.586403 6.550828 5.045185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220718 0.000000 3 F 5.967672 5.278151 0.000000 4 O 2.844516 4.940495 4.201233 0.000000 5 H 3.741707 5.163769 4.307099 0.981322 0.000000 6 N 7.591469 7.083814 4.047281 4.790695 4.066484 7 N 5.582217 6.116285 4.041873 2.738451 1.906964 8 N 5.633756 6.232458 2.971642 2.935215 2.479349 9 N 2.563262 5.673830 5.372879 4.200643 5.166706 10 N 9.355936 11.814269 12.314219 11.745539 12.724672 11 C 6.831495 6.636553 4.507077 3.998208 3.126586 12 C 6.899403 6.813570 2.997368 4.226102 3.719366 13 C 4.677098 6.147579 2.760002 2.414343 2.473608 14 C 3.359431 4.913992 2.964415 1.380145 1.915427 15 C 3.709882 3.696438 2.423665 2.484208 2.965993 16 C 3.605575 2.336963 3.596613 2.815971 3.210455 17 C 4.713302 1.342804 3.982361 4.138369 4.429030 18 C 5.633781 2.404866 3.561727 5.052715 5.373251 19 C 5.819252 3.570679 2.342941 4.847870 5.134020 20 C 5.124999 4.060427 1.354730 3.792968 4.076243 21 C 2.870411 4.867714 3.269062 2.402089 3.218726 22 C 1.744267 5.041734 4.696195 2.907209 3.875394 23 C 1.715764 6.063073 7.087737 4.512094 5.438745 24 C 2.544561 6.213688 6.692864 4.943295 5.918781 25 C 3.990885 7.240359 7.745845 6.397004 7.375183 26 C 4.709671 8.104253 9.079968 7.369862 8.334251 27 C 6.083392 9.192965 10.122849 8.699842 9.670898 28 C 6.771022 9.507835 10.014761 9.167001 10.146343 29 C 6.299686 8.789779 8.827935 8.412770 9.382863 30 C 4.983863 7.644975 7.616183 7.029389 7.998892 31 C 8.201207 10.768214 11.271599 10.593328 11.572606 32 H 7.345229 6.948470 5.483669 4.581203 3.629061 33 H 7.405472 7.246333 2.706448 4.916228 4.563252 34 H 3.021463 2.588092 4.470585 2.445988 2.848052 35 H 6.255862 2.677679 4.492537 6.023237 6.394749 36 H 3.736158 5.610530 3.078918 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281452 6.152278 38 H 4.435975 8.097915 9.415693 7.231904 8.163732 39 H 6.781259 9.945392 11.136423 9.495872 10.454263 40 H 7.123351 9.275271 8.969592 9.025108 9.977516 41 H 4.914456 7.234864 6.692252 6.572829 7.515209 42 H 5.277490 6.488757 2.223841 3.351403 3.508832 43 H 4.675131 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633339 6.149485 0.000000 10 N 15.708906 14.235967 13.659716 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206046 14.606466 13 C 3.609248 2.432408 1.453180 4.884054 12.306681 14 C 4.483704 2.896940 2.443662 3.775374 11.367018 15 C 4.978694 3.819160 3.322578 3.615669 10.989519 16 C 5.603194 4.324041 4.244564 4.046878 11.163312 17 C 6.212244 5.294754 5.184988 4.846577 11.415221 18 C 6.498115 5.967664 5.559060 5.113919 11.273867 19 C 5.737191 5.444190 4.775526 5.062401 11.470396 20 C 4.826486 4.347803 3.566403 4.539220 11.488885 21 C 5.803496 4.364700 3.775943 2.407842 9.942342 22 C 7.095588 5.405858 5.046439 1.298653 8.870162 23 C 9.185319 7.243986 7.167336 2.302057 7.769845 24 C 9.314497 7.569925 7.250389 1.377245 6.861856 25 C 10.647098 8.982379 8.576078 2.457541 5.387464 26 C 11.821629 10.041741 9.746746 3.742255 4.826925 27 C 13.057446 11.341456 10.977529 4.877228 3.506011 28 C 13.241542 11.693429 11.178493 5.071667 2.591397 29 C 12.211887 10.805454 10.181024 4.217659 3.507820 30 C 10.884077 9.434166 8.843570 2.833513 4.829293 31 C 14.601720 13.098208 12.546169 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598948 16.208670 33 H 2.146982 3.227234 2.130130 7.349022 14.522943 34 H 5.892755 4.291826 4.494390 4.141998 11.259018 35 H 7.542640 7.051214 6.639949 5.535689 11.013652 36 H 6.064794 4.910209 4.056508 2.556913 9.689373 37 H 10.036755 8.013099 8.054162 3.344692 7.737968 38 H 11.858786 9.955413 9.802887 4.102066 5.627721 39 H 13.965200 12.178884 11.884075 5.842890 3.486026 40 H 12.533809 11.280686 10.550609 4.846732 3.489227 41 H 10.109244 8.807012 8.109464 2.452348 5.647424 42 H 3.933103 3.308152 2.067124 4.951237 12.111531 43 H 4.152067 2.772476 2.082459 5.053920 12.336886 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744129 4.148309 2.689487 1.559411 0.000000 16 C 5.148381 5.061357 3.900197 2.590412 1.483027 17 C 5.898665 5.761661 4.990705 3.821323 2.454547 18 C 6.479628 5.908818 5.304312 4.364642 2.818376 19 C 5.932121 4.986501 4.493242 3.867051 2.425010 20 C 4.977466 3.930406 3.169660 2.667489 1.472953 21 C 5.512549 4.808292 2.595596 1.470846 1.576710 22 C 6.628149 6.180993 3.869493 2.619200 2.688720 23 C 8.499790 8.397629 6.063998 4.791333 4.901583 24 C 8.811844 8.385922 6.018476 4.834574 4.749236 25 C 10.215346 9.658312 7.290808 6.184998 5.984886 26 C 11.294863 10.883491 8.486380 7.339919 7.198773 27 C 12.588240 12.073654 9.681885 8.584751 8.372976 28 C 12.909455 12.179300 9.844633 8.843413 8.523562 29 C 11.984571 11.104830 8.841235 7.917954 7.532639 30 C 10.620208 9.802109 7.517116 6.550540 6.205303 31 C 14.306908 13.514996 11.199996 10.235876 9.880319 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882887 4.049546 4.422058 34 H 5.199250 5.469867 4.173250 2.767723 2.221494 35 H 7.546489 6.960213 6.336214 5.359805 3.803002 36 H 5.990079 4.919443 2.755288 2.180298 2.208190 37 H 9.263029 9.314735 7.004036 5.731561 5.879560 38 H 11.217592 11.002639 8.605314 7.405465 7.369504 39 H 13.435919 13.014555 10.605658 9.483118 9.308596 40 H 12.417389 11.380475 9.210849 8.390233 7.932197 41 H 9.948688 8.986621 6.786902 5.913911 5.502167 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641268 3.735094 4.062467 3.636593 2.647859 22 C 3.126241 4.172574 4.688774 4.610252 3.885673 23 C 4.788630 5.656898 6.389662 6.669594 6.161575 24 C 4.880508 5.632742 6.062418 6.221658 5.788347 25 C 6.132410 6.712407 6.954245 7.133702 6.846965 26 C 7.190448 7.746780 8.098689 8.397991 8.142803 27 C 8.396754 8.852427 9.070949 9.366364 9.200264 28 C 8.689699 9.057768 9.053375 9.246490 9.153812 29 C 7.843697 8.196956 8.050641 8.119795 8.027985 30 C 6.538221 6.990987 6.941615 6.986825 6.796272 31 C 10.051305 10.348558 10.260650 10.456225 10.431056 32 H 5.705344 6.392955 7.101176 6.700077 5.841435 33 H 5.500755 6.100499 5.994805 4.900381 3.901551 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480397 4.387890 4.377974 3.701232 2.720762 37 H 5.620430 6.437492 7.258110 7.640153 7.172851 38 H 7.230328 7.850301 8.384938 8.760416 8.453143 39 H 9.249827 9.700171 9.989620 10.349450 10.190784 40 H 8.343267 8.616679 8.292877 8.270919 8.245899 41 H 5.999509 6.438509 6.245598 6.145866 5.942174 42 H 4.296112 5.227121 5.242666 4.226865 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214712 4.270475 2.796067 29 C 6.473245 5.510026 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345761 7.349118 9.047508 9.483568 10.918474 33 H 5.014562 6.460576 8.787326 8.611683 9.788198 34 H 2.965314 3.098466 4.346626 4.736687 6.078056 35 H 4.883921 5.320168 6.782427 6.368743 7.078894 36 H 1.084839 2.122474 4.471962 3.900313 4.928365 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719954 4.035151 2.670399 2.141893 42 H 2.762178 4.151190 6.480620 6.206920 7.346844 43 H 3.051762 4.063336 6.029629 6.067306 7.332091 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654241 12.787016 11.411519 33 H 11.074263 12.194206 12.177208 11.026445 9.779185 34 H 6.994294 8.272513 8.735514 8.028483 6.704222 35 H 8.162297 9.020970 8.932730 7.958741 6.975411 36 H 6.258317 7.315367 7.290558 6.190820 4.903136 37 H 2.915104 4.250975 5.292176 5.314300 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624815 9.730526 9.738325 8.632222 7.368965 43 H 8.453565 9.654838 9.879087 8.944807 7.635869 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464215 4.163290 0.000000 34 H 10.127874 5.620325 6.061136 0.000000 35 H 10.054932 8.139816 6.990097 4.186910 0.000000 36 H 8.604300 6.918890 4.896919 3.974031 5.129432 37 H 6.632313 9.730595 9.760250 5.052149 7.595444 38 H 4.580447 11.775505 11.294094 6.874508 8.503313 39 H 2.671844 14.059697 13.176108 9.046117 9.917044 40 H 2.673134 13.268600 11.201470 8.646808 8.143611 41 H 4.596565 10.791826 8.889437 6.311330 6.326979 42 H 11.039574 5.196829 2.577239 4.782186 6.219361 43 H 11.231926 4.791809 3.555722 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622509 2.247656 0.000000 39 H 8.319428 4.699712 2.453089 0.000000 40 H 6.500060 6.336049 4.949236 4.294403 0.000000 41 H 4.083723 4.785589 4.287524 4.948721 2.478523 42 H 2.503745 7.484764 8.875047 10.707100 8.879276 43 H 3.185548 6.905735 8.517563 10.538180 9.360240 41 42 43 41 H 0.000000 42 H 6.531225 0.000000 43 H 6.982732 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186506 0.0636852 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984029219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000011 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2859 568. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000936 0.000000127 -0.000000264 2 9 0.000000237 0.000001403 -0.000000287 3 9 0.000000903 -0.000000268 0.000000382 4 8 -0.000000452 -0.000000079 -0.000000322 5 1 -0.000000529 -0.000000118 0.000000129 6 7 0.000000602 -0.000000464 0.000000057 7 7 -0.000000268 -0.000000331 -0.000000007 8 7 0.000000184 -0.000000615 0.000000031 9 7 -0.000000182 -0.000000129 -0.000000081 10 7 -0.000000018 -0.000000167 -0.000000431 11 6 -0.000000094 -0.000000405 0.000000238 12 6 0.000000540 -0.000000701 0.000000535 13 6 0.000000067 -0.000000652 0.000000321 14 6 -0.000000128 -0.000000504 0.000000072 15 6 0.000000452 0.000000265 0.000000043 16 6 0.000000095 0.000000692 -0.000000114 17 6 0.000000715 0.000001065 -0.000000042 18 6 0.000000989 0.000000860 0.000000074 19 6 0.000001118 0.000000702 0.000000129 20 6 0.000000976 0.000000015 0.000000262 21 6 0.000000119 -0.000000290 0.000000137 22 6 -0.000000204 -0.000000024 -0.000000070 23 6 -0.000000769 0.000000209 -0.000000303 24 6 -0.000000590 0.000000044 -0.000000159 25 6 -0.000000411 0.000000112 -0.000000116 26 6 -0.000000724 0.000000164 -0.000000378 27 6 -0.000000721 0.000000240 -0.000000147 28 6 -0.000000289 -0.000000063 -0.000000103 29 6 0.000000074 -0.000000010 0.000000121 30 6 -0.000000039 -0.000000269 -0.000000046 31 6 -0.000000319 0.000000207 0.000000330 32 1 -0.000000195 -0.000000119 -0.000000056 33 1 0.000000837 -0.000000856 0.000000467 34 1 -0.000000184 0.000000684 -0.000000259 35 1 0.000001217 0.000001236 0.000000074 36 1 0.000000337 -0.000000473 0.000000218 37 1 -0.000001236 0.000000276 -0.000000454 38 1 -0.000001138 0.000000258 -0.000000402 39 1 -0.000000989 0.000000271 -0.000000366 40 1 0.000000411 -0.000000238 0.000000178 41 1 0.000000287 -0.000000183 0.000000119 42 1 0.000000425 -0.000000858 0.000000337 43 1 -0.000000170 -0.000001015 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000057 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -4.05D-11 DEPred=-2.45D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 5.77D-05 DXMaxT set to 1.17D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00265 0.00335 0.00798 0.01110 Eigenvalues --- 0.01257 0.01408 0.01550 0.01645 0.01806 Eigenvalues --- 0.01883 0.01899 0.01978 0.02068 0.02097 Eigenvalues --- 0.02119 0.02126 0.02170 0.02187 0.02206 Eigenvalues --- 0.02213 0.02233 0.02243 0.02245 0.02385 Eigenvalues --- 0.02474 0.02507 0.02540 0.02577 0.02611 Eigenvalues --- 0.02915 0.03424 0.03853 0.05197 0.05678 Eigenvalues --- 0.05718 0.05882 0.06521 0.06754 0.07372 Eigenvalues --- 0.08049 0.08270 0.09185 0.10310 0.12252 Eigenvalues --- 0.12722 0.13221 0.15783 0.15897 0.15977 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.16071 Eigenvalues --- 0.16573 0.17870 0.18263 0.19002 0.21016 Eigenvalues --- 0.21906 0.22186 0.22776 0.22929 0.23717 Eigenvalues --- 0.23975 0.24108 0.24385 0.24426 0.24991 Eigenvalues --- 0.25027 0.25660 0.25814 0.26265 0.27199 Eigenvalues --- 0.29280 0.29962 0.30761 0.31767 0.32486 Eigenvalues --- 0.33286 0.34062 0.34347 0.34628 0.34992 Eigenvalues --- 0.35153 0.35307 0.35359 0.35407 0.35442 Eigenvalues --- 0.35475 0.35565 0.35655 0.35729 0.35848 Eigenvalues --- 0.35988 0.36200 0.36450 0.40266 0.42244 Eigenvalues --- 0.42709 0.43080 0.44529 0.46010 0.46174 Eigenvalues --- 0.46871 0.48079 0.48444 0.49021 0.49320 Eigenvalues --- 0.49917 0.51115 0.51518 0.52438 0.53042 Eigenvalues --- 0.54556 0.56111 0.56844 0.58632 0.60638 Eigenvalues --- 0.64892 0.67032 1.32237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.97678339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78086 0.21914 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 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000007 0.000004 NO Predicted change in Energy=-6.064599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295350 7.292383 2 9 0 -1.137262 7.903254 3.757320 3 9 0 3.818435 9.714445 3.897117 4 8 0 3.133873 5.686789 4.876769 5 1 0 3.390463 5.429204 3.965284 6 7 0 5.357703 7.367976 0.980746 7 7 0 4.538693 5.974600 2.543796 8 7 0 5.011181 7.105356 3.122096 9 7 0 2.005099 7.550189 8.468287 10 7 0 -0.404151 9.354709 15.459133 11 6 0 4.766624 6.183698 1.261123 12 6 0 5.489152 7.921439 2.171409 13 6 0 4.924870 7.275111 4.562744 14 6 0 3.516370 7.001186 5.052426 15 6 0 2.372892 8.051384 4.906465 16 6 0 1.033184 7.531595 4.539899 17 6 0 0.076970 8.365130 4.097080 18 6 0 0.271836 9.797722 4.214285 19 6 0 1.548551 10.216210 4.189060 20 6 0 2.585757 9.405060 4.366241 21 6 0 3.014528 7.630060 6.283710 22 6 0 2.263958 6.939211 7.351955 23 6 0 1.049626 5.495465 8.874054 24 6 0 1.314161 6.747662 9.348833 25 6 0 0.937959 7.291318 10.666856 26 6 0 0.268608 6.512028 11.616509 27 6 0 -0.078795 7.037732 12.848028 28 6 0 0.241604 8.363918 13.153342 29 6 0 0.910868 9.151720 12.213471 30 6 0 1.253474 8.616096 10.983779 31 6 0 -0.115836 8.912704 14.429332 32 1 0 4.496787 5.456331 0.509069 33 1 0 5.909613 8.892054 2.388621 34 1 0 0.829915 6.474732 4.644878 35 1 0 -0.578270 10.414994 4.498033 36 1 0 3.615468 8.436286 6.690830 37 1 0 0.527478 4.685067 9.359734 38 1 0 0.014673 5.481152 11.398174 39 1 0 -0.597102 6.426405 13.577595 40 1 0 1.158927 10.179854 12.450707 41 1 0 1.771745 9.219606 10.249468 42 1 0 5.255214 8.280375 4.805183 43 1 0 5.586403 6.550821 5.045178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220724 0.000000 3 F 5.967671 5.278152 0.000000 4 O 2.844515 4.940493 4.201233 0.000000 5 H 3.741706 5.163765 4.307099 0.981322 0.000000 6 N 7.591472 7.083816 4.047281 4.790699 4.066489 7 N 5.582217 6.116274 4.041868 2.738451 1.906966 8 N 5.633756 6.232455 2.971641 2.935217 2.479351 9 N 2.563262 5.673825 5.372875 4.200642 5.166706 10 N 9.355936 11.814255 12.314213 11.745539 12.724671 11 C 6.831497 6.636545 4.507073 3.998210 3.126590 12 C 6.899405 6.813574 2.997372 4.226106 3.719371 13 C 4.677096 6.147578 2.760002 2.414343 2.473608 14 C 3.359430 4.913992 2.964415 1.380145 1.915427 15 C 3.709884 3.696438 2.423665 2.484208 2.965991 16 C 3.605579 2.336963 3.596613 2.815970 3.210452 17 C 4.713307 1.342805 3.982361 4.138368 4.429026 18 C 5.633786 2.404866 3.561727 5.052714 5.373248 19 C 5.819257 3.570680 2.342941 4.847870 5.134018 20 C 5.125001 4.060428 1.354729 3.792968 4.076242 21 C 2.870410 4.867714 3.269060 2.402089 3.218726 22 C 1.744267 5.041733 4.696193 2.907208 3.875393 23 C 1.715764 6.063077 7.087736 4.512093 5.438744 24 C 2.544561 6.213685 6.692861 4.943295 5.918780 25 C 3.990885 7.240352 7.745841 6.397004 7.375182 26 C 4.709671 8.104248 9.079964 7.369861 8.334250 27 C 6.083392 9.192957 10.122845 8.699842 9.670897 28 C 6.771022 9.507824 10.014756 9.167001 10.146343 29 C 6.299686 8.789767 8.827930 8.412770 9.382863 30 C 4.983863 7.644964 7.616178 7.029389 7.998892 31 C 8.201207 10.768200 11.271593 10.593328 11.572606 32 H 7.345232 6.948458 5.483664 4.581206 3.629065 33 H 7.405475 7.246344 2.706457 4.916232 4.563257 34 H 3.021467 2.588092 4.470586 2.445986 2.848049 35 H 6.255868 2.677679 4.492537 6.023236 6.394746 36 H 3.736157 5.610530 3.078915 3.329037 4.064698 37 H 2.446090 6.671966 8.121898 5.281450 6.152277 38 H 4.435974 8.097912 9.415691 7.231903 8.163732 39 H 6.781259 9.945384 11.136419 9.495872 10.454263 40 H 7.123350 9.275256 8.969587 9.025109 9.977516 41 H 4.914456 7.234852 6.692247 6.572830 7.515209 42 H 5.277488 6.488758 2.223842 3.351403 3.508832 43 H 4.675128 6.978203 3.801615 2.605728 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633338 6.149485 0.000000 10 N 15.708907 14.235968 13.659718 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206048 14.606468 13 C 3.609248 2.432409 1.453180 4.884056 12.306685 14 C 4.483706 2.896938 2.443663 3.775374 11.367018 15 C 4.978696 3.819153 3.322577 3.615667 10.989514 16 C 5.603196 4.324033 4.244563 4.046875 11.163303 17 C 6.212245 5.294743 5.184985 4.846572 11.415209 18 C 6.498114 5.967652 5.559056 5.113916 11.273856 19 C 5.737190 5.444180 4.775524 5.062399 11.470387 20 C 4.826486 4.347795 3.566401 4.539217 11.488879 21 C 5.803497 4.364697 3.775943 2.407842 9.942342 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243986 7.167336 2.302057 7.769845 24 C 9.314499 7.569924 7.250390 1.377245 6.861856 25 C 10.647100 8.982379 8.576079 2.457541 5.387464 26 C 11.821631 10.041741 9.746747 3.742255 4.826925 27 C 13.057448 11.341457 10.977531 4.877228 3.506011 28 C 13.241543 11.693429 11.178495 5.071667 2.591397 29 C 12.211887 10.805454 10.181026 4.217659 3.507820 30 C 10.884078 9.434165 8.843572 2.833513 4.829292 31 C 14.601721 13.098208 12.546171 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349025 14.522945 34 H 5.892758 4.291819 4.494390 4.141995 11.259010 35 H 7.542639 7.051202 6.639945 5.535686 11.013639 36 H 6.064794 4.910207 4.056507 2.556915 9.689375 37 H 10.036758 8.013099 8.054162 3.344692 7.737969 38 H 11.858789 9.955414 9.802888 4.102066 5.627721 39 H 13.965202 12.178885 11.884077 5.842890 3.486027 40 H 12.533809 11.280685 10.550611 4.846732 3.489227 41 H 10.109245 8.807011 8.109466 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111534 43 H 4.152066 2.772479 2.082459 5.053925 12.336895 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744125 4.148312 2.689487 1.559411 0.000000 16 C 5.148376 5.061361 3.900196 2.590412 1.483026 17 C 5.898657 5.761665 4.990704 3.821323 2.454547 18 C 6.479619 5.908821 5.304312 4.364642 2.818376 19 C 5.932113 4.986504 4.493243 3.867052 2.425011 20 C 4.977460 3.930410 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688720 23 C 8.499792 8.397631 6.063997 4.791333 4.901584 24 C 8.811844 8.385923 6.018477 4.834574 4.749235 25 C 10.215347 9.658314 7.290810 6.184998 5.984884 26 C 11.294864 10.883493 8.486381 7.339919 7.198772 27 C 12.588241 12.073656 9.681888 8.584751 8.372973 28 C 12.909455 12.179302 9.844636 8.843414 8.523558 29 C 11.984571 11.104832 8.841239 7.917955 7.532635 30 C 10.620208 9.802111 7.517119 6.550540 6.205299 31 C 14.306908 13.514998 11.200000 10.235877 9.880315 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049549 4.422065 34 H 5.199247 5.469871 4.173249 2.767723 2.221494 35 H 7.546479 6.960216 6.336214 5.359806 3.803002 36 H 5.990077 4.919443 2.755288 2.180298 2.208190 37 H 9.263031 9.314737 7.004035 5.731560 5.879562 38 H 11.217594 11.002641 8.605314 7.405465 7.369503 39 H 13.435920 13.014557 10.605660 9.483118 9.308594 40 H 12.417388 11.380477 9.210854 8.390234 7.932193 41 H 9.948687 8.986623 6.786906 5.913911 5.502163 42 H 4.146702 2.668394 1.085569 2.172793 2.893178 43 H 3.889202 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735095 4.062467 3.636594 2.647859 22 C 3.126241 4.172574 4.688774 4.610253 3.885672 23 C 4.788632 5.656901 6.389665 6.669597 6.161576 24 C 4.880506 5.632740 6.062416 6.221657 5.788345 25 C 6.132406 6.712402 6.954240 7.133699 6.846962 26 C 7.190445 7.746775 8.098685 8.397988 8.142800 27 C 8.396749 8.852420 9.070943 9.366360 9.200260 28 C 8.689692 9.057759 9.053367 9.246483 9.153807 29 C 7.843690 8.196946 8.050631 8.119788 8.027979 30 C 6.538215 6.990978 6.941607 6.986819 6.796267 31 C 10.051297 10.348548 10.260639 10.456217 10.431050 32 H 5.705336 6.392943 7.101163 6.700065 5.841427 33 H 5.500764 6.100509 5.994816 4.900391 3.901560 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377974 3.701233 2.720761 37 H 5.620433 6.437496 7.258115 7.640157 7.172852 38 H 7.230326 7.850299 8.384937 8.760415 8.453142 39 H 9.249823 9.700165 9.989615 10.349446 10.190781 40 H 8.343258 8.616667 8.292864 8.270909 8.245892 41 H 5.999502 6.438499 6.245589 6.145859 5.942168 42 H 4.296113 5.227122 5.242667 4.226868 2.929776 43 H 4.684979 5.877454 6.283103 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349118 9.047510 9.483568 10.918474 33 H 5.014565 6.460578 8.787328 8.611686 9.788200 34 H 2.965314 3.098465 4.346628 4.736684 6.078051 35 H 4.883923 5.320169 6.782431 6.368742 7.078890 36 H 1.084839 2.122475 4.471962 3.900314 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762177 4.151190 6.480618 6.206920 7.346845 43 H 3.051763 4.063337 6.029629 6.067309 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787015 11.411518 33 H 11.074266 12.194209 12.177211 11.026448 9.779188 34 H 6.994290 8.272508 8.735508 8.028476 6.704216 35 H 8.162294 9.020964 8.932720 7.958730 6.975402 36 H 6.258319 7.315369 7.290560 6.190822 4.903138 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624816 9.730528 9.738328 8.632226 7.368967 43 H 8.453569 9.654844 9.879095 8.944816 7.635877 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127867 5.620320 6.061144 0.000000 35 H 10.054920 8.139802 6.990107 4.186910 0.000000 36 H 8.604303 6.918888 4.896919 3.974030 5.129433 37 H 6.632314 9.730598 9.760252 5.052152 7.595451 38 H 4.580447 11.775507 11.294096 6.874506 8.503313 39 H 2.671845 14.059699 13.176111 9.046113 9.917038 40 H 2.673134 13.268598 11.201473 8.646800 8.143597 41 H 4.596565 10.791824 8.889440 6.311324 6.326968 42 H 11.039577 5.196828 2.577238 4.782187 6.219363 43 H 11.231935 4.791812 3.555718 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622510 2.247656 0.000000 39 H 8.319429 4.699712 2.453089 0.000000 40 H 6.500062 6.336050 4.949236 4.294403 0.000000 41 H 4.083725 4.785590 4.287525 4.948721 2.478523 42 H 2.503745 7.484762 8.875047 10.707102 8.879281 43 H 3.185550 6.905733 8.517566 10.538186 9.360250 41 42 43 41 H 0.000000 42 H 6.531229 0.000000 43 H 6.982740 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985487063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2511 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000022 -0.000000261 2 9 0.000000407 0.000001501 -0.000000260 3 9 0.000001056 -0.000000266 0.000000348 4 8 -0.000000396 -0.000000113 -0.000000267 5 1 -0.000000541 -0.000000111 -0.000000007 6 7 0.000000447 -0.000000424 0.000000201 7 7 -0.000000088 -0.000000316 -0.000000003 8 7 0.000000113 -0.000000497 0.000000256 9 7 -0.000000121 -0.000000102 0.000000016 10 7 -0.000000161 0.000000032 0.000000121 11 6 -0.000000043 -0.000000497 0.000000136 12 6 0.000000507 -0.000000735 0.000000385 13 6 0.000000106 -0.000000704 0.000000160 14 6 -0.000000189 -0.000000398 0.000000054 15 6 0.000000513 0.000000199 0.000000154 16 6 0.000000087 0.000000721 -0.000000099 17 6 0.000000537 0.000000854 -0.000000103 18 6 0.000001040 0.000001123 0.000000071 19 6 0.000001131 0.000000423 0.000000219 20 6 0.000000792 0.000000111 0.000000202 21 6 0.000000081 -0.000000208 -0.000000031 22 6 -0.000000322 -0.000000041 -0.000000017 23 6 -0.000000925 0.000000248 -0.000000418 24 6 -0.000000497 0.000000020 -0.000000127 25 6 -0.000000433 0.000000057 -0.000000152 26 6 -0.000000777 0.000000172 -0.000000326 27 6 -0.000000721 0.000000270 -0.000000151 28 6 -0.000000302 -0.000000007 -0.000000009 29 6 0.000000057 -0.000000091 0.000000146 30 6 -0.000000022 -0.000000158 0.000000024 31 6 -0.000000111 -0.000000054 -0.000000386 32 1 -0.000000172 -0.000000164 -0.000000032 33 1 0.000000834 -0.000000822 0.000000496 34 1 -0.000000187 0.000000699 -0.000000247 35 1 0.000001217 0.000001187 0.000000063 36 1 0.000000326 -0.000000495 0.000000248 37 1 -0.000001247 0.000000335 -0.000000450 38 1 -0.000001129 0.000000283 -0.000000408 39 1 -0.000000974 0.000000281 -0.000000387 40 1 0.000000423 -0.000000260 0.000000174 41 1 0.000000285 -0.000000211 0.000000122 42 1 0.000000402 -0.000000856 0.000000355 43 1 -0.000000181 -0.000001007 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000486 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 0.000000040 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -1.23D-11 DEPred=-6.06D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 2.52D-05 DXMaxT set to 1.17D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00287 0.00333 0.00729 0.01118 Eigenvalues --- 0.01226 0.01433 0.01603 0.01687 0.01808 Eigenvalues --- 0.01889 0.01910 0.01976 0.02042 0.02098 Eigenvalues --- 0.02119 0.02152 0.02170 0.02182 0.02208 Eigenvalues --- 0.02211 0.02233 0.02241 0.02244 0.02384 Eigenvalues --- 0.02490 0.02515 0.02546 0.02565 0.02616 Eigenvalues --- 0.02851 0.03834 0.04037 0.05430 0.05681 Eigenvalues --- 0.05731 0.05884 0.06487 0.06646 0.07385 Eigenvalues --- 0.07524 0.08333 0.09234 0.10387 0.12406 Eigenvalues --- 0.13020 0.13687 0.15742 0.15855 0.15967 Eigenvalues --- 0.15993 0.16000 0.16003 0.16009 0.16065 Eigenvalues --- 0.16601 0.17706 0.18303 0.19024 0.21053 Eigenvalues --- 0.21852 0.22462 0.22726 0.22785 0.23685 Eigenvalues --- 0.23804 0.24156 0.24242 0.24444 0.24989 Eigenvalues --- 0.24997 0.25367 0.25684 0.26245 0.27018 Eigenvalues --- 0.28899 0.29948 0.30608 0.31749 0.32542 Eigenvalues --- 0.33272 0.34034 0.34363 0.34804 0.34988 Eigenvalues --- 0.35195 0.35286 0.35354 0.35406 0.35426 Eigenvalues --- 0.35475 0.35576 0.35649 0.35721 0.35854 Eigenvalues --- 0.35985 0.36216 0.36516 0.40161 0.41503 Eigenvalues --- 0.42369 0.42793 0.44372 0.46016 0.46181 Eigenvalues --- 0.46885 0.47664 0.48355 0.48623 0.49474 Eigenvalues --- 0.49772 0.51168 0.51606 0.52511 0.53182 Eigenvalues --- 0.54493 0.56269 0.56898 0.58623 0.60579 Eigenvalues --- 0.64899 0.66972 1.33728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.59599995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71019046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 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-2.05061 D59 -0.20026 -0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 0.00000 0.00000 0.00000 0.00000 -2.44615 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11765 -0.00000 0.00000 -0.00001 -0.00001 -0.11766 D76 2.99892 -0.00000 0.00000 -0.00001 -0.00001 2.99891 D77 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0.00000 0.00000 0.00000 -0.00083 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000012 0.000004 NO Predicted change in Energy=-5.026477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683737 5.295357 7.292376 2 9 0 -1.137264 7.903252 3.757307 3 9 0 3.818430 9.714448 3.897110 4 8 0 3.133872 5.686792 4.876768 5 1 0 3.390469 5.429203 3.965287 6 7 0 5.357710 7.367968 0.980752 7 7 0 4.538715 5.974590 2.543807 8 7 0 5.011186 7.105356 3.122102 9 7 0 2.005092 7.550192 8.468285 10 7 0 -0.404125 9.354696 15.459147 11 6 0 4.766646 6.183683 1.261134 12 6 0 5.489147 7.921440 2.171411 13 6 0 4.924867 7.275117 4.562748 14 6 0 3.516366 7.001190 5.052425 15 6 0 2.372887 8.051387 4.906461 16 6 0 1.033180 7.531597 4.539892 17 6 0 0.076966 8.365130 4.097070 18 6 0 0.271830 9.797722 4.214275 19 6 0 1.548545 10.216210 4.189051 20 6 0 2.585752 9.405062 4.366235 21 6 0 3.014520 7.630065 6.283707 22 6 0 2.263948 6.939216 7.351951 23 6 0 1.049610 5.495471 8.874048 24 6 0 1.314152 6.747666 9.348829 25 6 0 0.937956 7.291319 10.666856 26 6 0 0.268604 6.512029 11.616507 27 6 0 -0.078791 7.037730 12.848030 28 6 0 0.241615 8.363913 13.153348 29 6 0 0.910879 9.151716 12.213478 30 6 0 1.253478 8.616094 10.983782 31 6 0 -0.115817 8.912696 14.429341 32 1 0 4.496822 5.456309 0.509083 33 1 0 5.909595 8.892062 2.388620 34 1 0 0.829913 6.474733 4.644871 35 1 0 -0.578277 10.414993 4.498022 36 1 0 3.615459 8.436290 6.690829 37 1 0 0.527460 4.685075 9.359726 38 1 0 0.014663 5.481155 11.398170 39 1 0 -0.597098 6.426403 13.577597 40 1 0 1.158945 10.179847 12.450717 41 1 0 1.771750 9.219604 10.249471 42 1 0 5.255205 8.280384 4.805184 43 1 0 5.586401 6.550832 5.045189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220716 0.000000 3 F 5.967672 5.278151 0.000000 4 O 2.844517 4.940495 4.201233 0.000000 5 H 3.741708 5.163772 4.307101 0.981322 0.000000 6 N 7.591469 7.083817 4.047282 4.790694 4.066484 7 N 5.582219 6.116294 4.041877 2.738452 1.906966 8 N 5.633756 6.232460 2.971643 2.935215 2.479349 9 N 2.563262 5.673832 5.372880 4.200643 5.166707 10 N 9.355936 11.814281 12.314223 11.745539 12.724671 11 C 6.831496 6.636562 4.507081 3.998208 3.126587 12 C 6.899402 6.813569 2.997367 4.226101 3.719366 13 C 4.677098 6.147579 2.760002 2.414343 2.473608 14 C 3.359431 4.913992 2.964416 1.380145 1.915427 15 C 3.709882 3.696438 2.423665 2.484208 2.965996 16 C 3.605574 2.336963 3.596613 2.815972 3.210458 17 C 4.713301 1.342804 3.982360 4.138369 4.429034 18 C 5.633781 2.404867 3.561727 5.052715 5.373255 19 C 5.819252 3.570679 2.342941 4.847870 5.134022 20 C 5.124999 4.060428 1.354730 3.792969 4.076246 21 C 2.870411 4.867714 3.269063 2.402089 3.218727 22 C 1.744267 5.041733 4.696195 2.907209 3.875395 23 C 1.715764 6.063074 7.087738 4.512094 5.438745 24 C 2.544561 6.213690 6.692865 4.943295 5.918781 25 C 3.990885 7.240363 7.745846 6.397005 7.375183 26 C 4.709671 8.104258 9.079969 7.369862 8.334250 27 C 6.083392 9.192973 10.122852 8.699842 9.670898 28 C 6.771022 9.507845 10.014764 9.167001 10.146343 29 C 6.299686 8.789788 8.827938 8.412770 9.382863 30 C 4.983863 7.644981 7.616185 7.029389 7.998892 31 C 8.201207 10.768224 11.271601 10.593327 11.572605 32 H 7.345231 6.948483 5.483675 4.581204 3.629063 33 H 7.405470 7.246328 2.706443 4.916226 4.563251 34 H 3.021462 2.588092 4.470585 2.445988 2.848055 35 H 6.255862 2.677680 4.492537 6.023237 6.394752 36 H 3.736158 5.610531 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152278 38 H 4.435975 8.097919 9.415695 7.231904 8.163732 39 H 6.781259 9.945399 11.136425 9.495872 10.454263 40 H 7.123351 9.275281 8.969595 9.025108 9.977516 41 H 4.914456 7.234870 6.692254 6.572829 7.515209 42 H 5.277490 6.488755 2.223840 3.351403 3.508832 43 H 4.675132 6.978205 3.801614 2.605731 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633341 6.149484 0.000000 10 N 15.708907 14.235968 13.659715 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838148 15.439423 12 C 1.319575 2.198232 1.340989 7.206045 14.606464 13 C 3.609248 2.432408 1.453180 4.884053 12.306677 14 C 4.483704 2.896942 2.443663 3.775374 11.367017 15 C 4.978697 3.819166 3.322580 3.615669 10.989522 16 C 5.603197 4.324049 4.244566 4.046879 11.163317 17 C 6.212248 5.294762 5.184990 4.846578 11.415231 18 C 6.498119 5.967672 5.559062 5.113922 11.273879 19 C 5.737194 5.444197 4.775529 5.062403 11.470405 20 C 4.826489 4.347809 3.566405 4.539221 11.488890 21 C 5.803497 4.364702 3.775943 2.407842 9.942343 22 C 7.095588 5.405859 5.046439 1.298653 8.870162 23 C 9.185319 7.243987 7.167335 2.302057 7.769845 24 C 9.314497 7.569926 7.250389 1.377245 6.861856 25 C 10.647099 8.982380 8.576077 2.457541 5.387463 26 C 11.821630 10.041742 9.746745 3.742255 4.826924 27 C 13.057446 11.341457 10.977528 4.877228 3.506010 28 C 13.241542 11.693429 11.178492 5.071667 2.591397 29 C 12.211887 10.805455 10.181022 4.217659 3.507820 30 C 10.884078 9.434167 8.843569 2.833513 4.829293 31 C 14.601720 13.098208 12.546167 6.472160 1.157145 32 H 2.148963 2.100112 3.132378 8.598951 16.208674 33 H 2.146983 3.227234 2.130130 7.349019 14.522939 34 H 5.892757 4.291832 4.494392 4.141999 11.259023 35 H 7.542644 7.051222 6.639951 5.535691 11.013665 36 H 6.064794 4.910210 4.056507 2.556913 9.689372 37 H 10.036754 8.013100 8.054161 3.344691 7.737968 38 H 11.858787 9.955414 9.802886 4.102066 5.627720 39 H 13.965200 12.178885 11.884074 5.842890 3.486025 40 H 12.533810 11.280686 10.550607 4.846732 3.489228 41 H 10.109245 8.807013 8.109463 2.452348 5.647424 42 H 3.933103 3.308152 2.067124 4.951235 12.111527 43 H 4.152067 2.772474 2.082458 5.053918 12.336878 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074974 3.610951 1.516145 0.000000 15 C 4.744135 4.148309 2.689487 1.559412 0.000000 16 C 5.148388 5.061356 3.900197 2.590412 1.483027 17 C 5.898673 5.761661 4.990705 3.821323 2.454547 18 C 6.479637 5.908818 5.304312 4.364642 2.818377 19 C 5.932128 4.986500 4.493242 3.867051 2.425010 20 C 4.977472 3.930406 3.169660 2.667490 1.472953 21 C 5.512550 4.808291 2.595595 1.470846 1.576710 22 C 6.628151 6.180992 3.869493 2.619200 2.688720 23 C 8.499791 8.397628 6.063997 4.791333 4.901583 24 C 8.811845 8.385921 6.018475 4.834574 4.749236 25 C 10.215348 9.658311 7.290806 6.184998 5.984887 26 C 11.294864 10.883490 8.486378 7.339919 7.198774 27 C 12.588242 12.073652 9.681883 8.584751 8.372977 28 C 12.909457 12.179299 9.844630 8.843413 8.523564 29 C 11.984573 11.104828 8.841232 7.917954 7.532641 30 C 10.620210 9.802108 7.517113 6.550539 6.205304 31 C 14.306909 13.514994 11.199992 10.235876 9.880321 32 H 1.080490 3.134472 4.463574 4.897950 5.530142 33 H 3.148471 1.079844 2.882886 4.049543 4.422054 34 H 5.199256 5.469866 4.173250 2.767723 2.221494 35 H 7.546498 6.960213 6.336214 5.359806 3.803002 36 H 5.990080 4.919442 2.755286 2.180298 2.208190 37 H 9.263030 9.314734 7.004035 5.731560 5.879560 38 H 11.217593 11.002638 8.605312 7.405465 7.369505 39 H 13.435920 13.014553 10.605655 9.483118 9.308598 40 H 12.417391 11.380473 9.210845 8.390233 7.932199 41 H 9.948690 8.986620 6.786899 5.913910 5.502168 42 H 4.146702 2.668395 1.085569 2.172793 2.893174 43 H 3.889199 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641268 3.735094 4.062467 3.636594 2.647859 22 C 3.126240 4.172574 4.688775 4.610252 3.885673 23 C 4.788630 5.656898 6.389663 6.669595 6.161575 24 C 4.880509 5.632744 6.062420 6.221660 5.788348 25 C 6.132412 6.712411 6.954249 7.133706 6.846968 26 C 7.190450 7.746784 8.098694 8.397994 8.142805 27 C 8.396758 8.852433 9.070955 9.366370 9.200267 28 C 8.689703 9.057775 9.053384 9.246496 9.153815 29 C 7.843701 8.196963 8.050650 8.119802 8.027989 30 C 6.538225 6.990992 6.941622 6.986831 6.796275 31 C 10.051310 10.348567 10.260659 10.456232 10.431060 32 H 5.705354 6.392966 7.101188 6.700086 5.841443 33 H 5.500751 6.100494 5.994800 4.900375 3.901546 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480397 4.387891 4.377976 3.701235 2.720763 37 H 5.620430 6.437492 7.258112 7.640154 7.172852 38 H 7.230329 7.850304 8.384942 8.760419 8.453145 39 H 9.249831 9.700177 9.989627 10.349455 10.190787 40 H 8.343272 8.616687 8.292887 8.270927 8.245903 41 H 5.999512 6.438514 6.245605 6.145872 5.942177 42 H 4.296110 5.227119 5.242664 4.226863 2.929771 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704714 4.230319 32 H 6.345764 7.349121 9.047510 9.483570 10.918477 33 H 5.014559 6.460573 8.787323 8.611681 9.788195 34 H 2.965314 3.098465 4.346626 4.736687 6.078058 35 H 4.883922 5.320168 6.782427 6.368745 7.078899 36 H 1.084839 2.122474 4.471962 3.900312 4.928364 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719954 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480619 6.206919 7.346842 43 H 3.051761 4.063335 6.029628 6.067304 7.332087 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931775 13.254688 13.654244 12.787020 11.411522 33 H 11.074260 12.194203 12.177204 11.026441 9.779181 34 H 6.994296 8.272517 8.735518 8.028487 6.704225 35 H 8.162302 9.020978 8.932739 7.958751 6.975418 36 H 6.258317 7.315367 7.290557 6.190819 4.903135 37 H 2.915104 4.250976 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624813 9.730523 9.738321 8.632219 7.368961 43 H 8.453561 9.654833 9.879081 8.944801 7.635864 31 32 33 34 35 31 C 0.000000 32 H 15.066408 0.000000 33 H 13.464211 4.163291 0.000000 34 H 10.127879 5.620334 6.061132 0.000000 35 H 10.054943 8.139829 6.990091 4.186910 0.000000 36 H 8.604299 6.918892 4.896916 3.974031 5.129434 37 H 6.632314 9.730597 9.760248 5.052150 7.595446 38 H 4.580447 11.775508 11.294091 6.874510 8.503317 39 H 2.671844 14.059700 13.176105 9.046121 9.917051 40 H 2.673134 13.268604 11.201466 8.646812 8.143623 41 H 4.596565 10.791829 8.889434 6.311333 6.326986 42 H 11.039569 5.196829 2.577238 4.782185 6.219359 43 H 11.231919 4.791808 3.555723 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622509 2.247657 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500058 6.336049 4.949236 4.294402 0.000000 41 H 4.083722 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484763 8.875045 10.707097 8.879272 43 H 3.185545 6.905734 8.517561 10.538175 9.360233 41 42 43 41 H 0.000000 42 H 6.531222 0.000000 43 H 6.982726 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186502 0.0636852 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3981381486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000014 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3241 1794. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000876 0.000000206 -0.000000257 2 9 0.000000351 0.000001471 -0.000000256 3 9 0.000001017 -0.000000241 0.000000366 4 8 -0.000000567 -0.000000086 -0.000000101 5 1 -0.000000454 -0.000000108 -0.000000102 6 7 0.000000503 -0.000000537 0.000000221 7 7 -0.000000370 -0.000000384 0.000000035 8 7 0.000000127 -0.000000644 0.000000131 9 7 -0.000000184 -0.000000134 -0.000000100 10 7 -0.000000077 -0.000000046 -0.000000365 11 6 -0.000000059 -0.000000247 0.000000113 12 6 0.000000717 -0.000000697 0.000000365 13 6 0.000000139 -0.000000708 0.000000275 14 6 -0.000000065 -0.000000342 0.000000052 15 6 0.000000383 0.000000098 -0.000000135 16 6 0.000000218 0.000000594 -0.000000106 17 6 0.000000531 0.000001208 -0.000000067 18 6 0.000000998 0.000000706 0.000000097 19 6 0.000001139 0.000000681 0.000000198 20 6 0.000000848 0.000000046 0.000000266 21 6 0.000000077 -0.000000255 0.000000249 22 6 -0.000000161 -0.000000040 -0.000000101 23 6 -0.000000841 0.000000126 -0.000000231 24 6 -0.000000556 0.000000032 -0.000000157 25 6 -0.000000417 0.000000014 -0.000000106 26 6 -0.000000756 0.000000165 -0.000000273 27 6 -0.000000710 0.000000051 -0.000000340 28 6 -0.000000256 0.000000033 -0.000000193 29 6 0.000000120 -0.000000091 -0.000000076 30 6 0.000000008 -0.000000086 0.000000011 31 6 -0.000000334 0.000000128 0.000000485 32 1 -0.000000230 -0.000000097 -0.000000028 33 1 0.000000868 -0.000000848 0.000000438 34 1 -0.000000185 0.000000708 -0.000000235 35 1 0.000001214 0.000001239 0.000000046 36 1 0.000000307 -0.000000473 0.000000205 37 1 -0.000001239 0.000000300 -0.000000440 38 1 -0.000001128 0.000000275 -0.000000397 39 1 -0.000001015 0.000000255 -0.000000336 40 1 0.000000404 -0.000000181 0.000000186 41 1 0.000000268 -0.000000199 0.000000148 42 1 0.000000449 -0.000000882 0.000000330 43 1 -0.000000209 -0.000001011 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000490 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 0.000000084 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 6.14D-11 DEPred=-5.03D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 3.67D-05 DXMaxT set to 5.84D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00225 0.00307 0.00666 0.01130 Eigenvalues --- 0.01309 0.01457 0.01563 0.01636 0.01814 Eigenvalues --- 0.01903 0.01906 0.01992 0.02084 0.02107 Eigenvalues --- 0.02116 0.02131 0.02171 0.02179 0.02207 Eigenvalues --- 0.02225 0.02233 0.02244 0.02251 0.02389 Eigenvalues --- 0.02478 0.02521 0.02555 0.02567 0.02611 Eigenvalues --- 0.02875 0.03740 0.04252 0.05451 0.05650 Eigenvalues --- 0.05724 0.05898 0.06478 0.06663 0.07437 Eigenvalues --- 0.07493 0.08244 0.09256 0.10258 0.11949 Eigenvalues --- 0.13058 0.14566 0.15717 0.15844 0.15967 Eigenvalues --- 0.15996 0.16001 0.16004 0.16013 0.16051 Eigenvalues --- 0.16707 0.17746 0.18299 0.19033 0.21007 Eigenvalues --- 0.21742 0.22318 0.22744 0.22848 0.23671 Eigenvalues --- 0.23862 0.24147 0.24224 0.24440 0.24996 Eigenvalues --- 0.25045 0.25655 0.25767 0.26186 0.26868 Eigenvalues --- 0.29083 0.30006 0.30597 0.31783 0.32529 Eigenvalues --- 0.33276 0.34027 0.34358 0.34912 0.35026 Eigenvalues --- 0.35151 0.35274 0.35358 0.35409 0.35453 Eigenvalues --- 0.35476 0.35600 0.35638 0.35706 0.35855 Eigenvalues --- 0.35986 0.36224 0.36516 0.40111 0.41600 Eigenvalues --- 0.42475 0.42808 0.44258 0.46012 0.46132 Eigenvalues --- 0.46865 0.47385 0.48339 0.48657 0.49604 Eigenvalues --- 0.50198 0.51164 0.51591 0.52495 0.53272 Eigenvalues --- 0.54446 0.56354 0.56942 0.58661 0.60608 Eigenvalues --- 0.64886 0.66860 1.34650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.61666449D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19947072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24233 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28221 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 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-0.00000 -0.00000 3.14124 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.646801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683797 5.295330 7.292402 2 9 0 -1.137258 7.903283 3.757370 3 9 0 3.818455 9.714428 3.897112 4 8 0 3.133866 5.686780 4.876761 5 1 0 3.390422 5.429212 3.965261 6 7 0 5.357710 7.367981 0.980733 7 7 0 4.538613 5.974631 2.543759 8 7 0 5.011168 7.105349 3.122078 9 7 0 2.005115 7.550179 8.468292 10 7 0 -0.404230 9.354739 15.459095 11 6 0 4.766559 6.183735 1.261090 12 6 0 5.489191 7.921417 2.171404 13 6 0 4.924875 7.275087 4.562729 14 6 0 3.516377 7.001172 5.052425 15 6 0 2.372907 8.051384 4.906486 16 6 0 1.033190 7.531608 4.539933 17 6 0 0.076980 8.365150 4.097118 18 6 0 0.271859 9.797740 4.214317 19 6 0 1.548579 10.216212 4.189081 20 6 0 2.585781 9.405057 4.366254 21 6 0 3.014554 7.630045 6.283717 22 6 0 2.263985 6.939197 7.351965 23 6 0 1.049664 5.495447 8.874071 24 6 0 1.314184 6.747650 9.348841 25 6 0 0.937966 7.291313 10.666857 26 6 0 0.268660 6.512008 11.616529 27 6 0 -0.078764 7.037719 12.848039 28 6 0 0.241568 8.363928 13.153324 29 6 0 0.910788 9.151745 12.213434 30 6 0 1.253416 8.616113 10.983751 31 6 0 -0.115896 8.912723 14.429304 32 1 0 4.496678 5.456397 0.509024 33 1 0 5.909712 8.892003 2.388632 34 1 0 0.829911 6.474747 4.644919 35 1 0 -0.578237 10.415021 4.498072 36 1 0 3.615509 8.436260 6.690837 37 1 0 0.527519 4.685049 9.359752 38 1 0 0.014779 5.481114 11.398217 39 1 0 -0.597036 6.426381 13.577621 40 1 0 1.158795 10.179897 12.450647 41 1 0 1.771653 9.219635 10.249425 42 1 0 5.255232 8.280345 4.805175 43 1 0 5.586404 6.550785 5.045150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220749 0.000000 3 F 5.967678 5.278150 0.000000 4 O 2.844513 4.940489 4.201229 0.000000 5 H 3.741706 5.163733 4.307080 0.981323 0.000000 6 N 7.591488 7.083846 4.047269 4.790715 4.066504 7 N 5.582207 6.116213 4.041816 2.738443 1.906959 8 N 5.633753 6.232451 2.971622 2.935220 2.479357 9 N 2.563261 5.673797 5.372882 4.200646 5.166707 10 N 9.355936 11.814162 12.314215 11.745546 12.724676 11 C 6.831502 6.636514 4.507029 3.998216 3.126596 12 C 6.899418 6.813622 2.997384 4.226123 3.719387 13 C 4.677086 6.147576 2.759999 2.414342 2.473614 14 C 3.359426 4.913989 2.964415 1.380144 1.915424 15 C 3.709893 3.696439 2.423667 2.484210 2.965979 16 C 3.605595 2.336963 3.596613 2.815969 3.210430 17 C 4.713332 1.342804 3.982360 4.138365 4.428997 18 C 5.633815 2.404866 3.561728 5.052713 5.373221 19 C 5.819275 3.570677 2.342941 4.847865 5.133990 20 C 5.125014 4.060429 1.354729 3.792967 4.076222 21 C 2.870410 4.867713 3.269066 2.402091 3.218724 22 C 1.744266 5.041729 4.696200 2.907211 3.875394 23 C 1.715765 6.063080 7.087745 4.512094 5.438746 24 C 2.544561 6.213662 6.692869 4.943297 5.918782 25 C 3.990884 7.240309 7.745847 6.397008 7.375185 26 C 4.709670 8.104236 9.079974 7.369863 8.334252 27 C 6.083391 9.192925 10.122854 8.699845 9.670899 28 C 6.771021 9.507750 10.014760 9.167006 10.146346 29 C 6.299685 8.789662 8.827930 8.412778 9.382867 30 C 4.983863 7.644870 7.616178 7.029396 7.998896 31 C 8.201207 10.768116 11.271597 10.593334 11.572610 32 H 7.345234 6.948398 5.483608 4.581207 3.629065 33 H 7.405496 7.246434 2.706520 4.916255 4.563278 34 H 3.021475 2.588091 4.470586 2.445987 2.848034 35 H 6.255903 2.677680 4.492537 6.023237 6.394720 36 H 3.736152 5.610534 3.078929 3.329038 4.064698 37 H 2.446091 6.671971 8.121906 5.281451 6.152279 38 H 4.435973 8.097941 9.415704 7.231901 8.163731 39 H 6.781258 9.945372 11.136430 9.495873 10.454264 40 H 7.123350 9.275123 8.969583 9.025118 9.977522 41 H 4.914456 7.234731 6.692242 6.572839 7.515215 42 H 5.277477 6.488760 2.223848 3.351402 3.508836 43 H 4.675109 6.978199 3.801614 2.605725 2.691918 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205890 6.633329 6.149490 0.000000 10 N 15.708919 14.235966 13.659732 7.611354 0.000000 11 C 1.352959 1.319441 2.091048 7.838144 15.439420 12 C 1.319575 2.198232 1.340989 7.206066 14.606490 13 C 3.609248 2.432411 1.453181 4.884065 12.306709 14 C 4.483718 2.896922 2.443664 3.775377 11.367024 15 C 4.978717 3.819119 3.322577 3.615652 10.989485 16 C 5.603226 4.323988 4.244563 4.046849 11.163247 17 C 6.212271 5.294684 5.184979 4.846550 11.415138 18 C 6.498128 5.967589 5.559047 5.113903 11.273792 19 C 5.737194 5.444116 4.775509 5.062391 11.470345 20 C 4.826491 4.347742 3.566389 4.539213 11.488856 21 C 5.803507 4.364681 3.775942 2.407844 9.942344 22 C 7.095603 5.405845 5.046441 1.298653 8.870162 23 C 9.185338 7.243979 7.167337 2.302058 7.769845 24 C 9.314512 7.569917 7.250394 1.377246 6.861856 25 C 10.647113 8.982373 8.576086 2.457541 5.387464 26 C 11.821644 10.041734 9.746750 3.742255 4.826926 27 C 13.057460 11.341451 10.977536 4.877228 3.506013 28 C 13.241555 11.693426 11.178507 5.071668 2.591398 29 C 12.211900 10.805451 10.181042 4.217660 3.507819 30 C 10.884091 9.434162 8.843586 2.833514 4.829292 31 C 14.601734 13.098206 12.546184 6.472162 1.157145 32 H 2.148962 2.100112 3.132378 8.598939 16.208658 33 H 2.146981 3.227234 2.130131 7.349056 14.522982 34 H 5.892800 4.291790 4.494398 4.141960 11.258946 35 H 7.542652 7.051139 6.639935 5.535673 11.013560 36 H 6.064798 4.910193 4.056505 2.556922 9.689389 37 H 10.036774 8.013093 8.054163 3.344692 7.737968 38 H 11.858801 9.955404 9.802884 4.102065 5.627723 39 H 13.965214 12.178879 11.884079 5.842890 3.486029 40 H 12.533822 11.280685 10.550632 4.846733 3.489225 41 H 10.109258 8.807010 8.109485 2.452351 5.647422 42 H 3.933099 3.308151 2.067123 4.951245 12.111558 43 H 4.152060 2.772504 2.082462 5.053941 12.336940 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480939 2.540597 0.000000 14 C 4.074970 3.610973 1.516145 0.000000 15 C 4.744112 4.148348 2.689488 1.559413 0.000000 16 C 5.148360 5.061405 3.900196 2.590410 1.483027 17 C 5.898625 5.761710 4.990703 3.821322 2.454548 18 C 6.479576 5.908860 5.304312 4.364643 2.818378 19 C 5.932065 4.986534 4.493240 3.867050 2.425008 20 C 4.977424 3.930438 3.169658 2.667490 1.472954 21 C 5.512542 4.808310 2.595596 1.470847 1.576707 22 C 6.628149 6.181012 3.869494 2.619200 2.688716 23 C 8.499796 8.397647 6.063996 4.791332 4.901583 24 C 8.811845 8.385941 6.018483 4.834575 4.749225 25 C 10.215347 9.658333 7.290821 6.185001 5.984867 26 C 11.294865 10.883508 8.486384 7.339919 7.198765 27 C 12.588242 12.073672 9.681895 8.584752 8.372961 28 C 12.909455 12.179323 9.844656 8.843418 8.523534 29 C 11.984569 11.104856 8.841268 7.917961 7.532601 30 C 10.620207 9.802135 7.517146 6.550547 6.205267 31 C 14.306907 13.515020 11.200022 10.235883 9.880289 32 H 1.080490 3.134472 4.463576 4.897939 5.530102 33 H 3.148471 1.079844 2.882885 4.049579 4.422128 34 H 5.199249 5.469920 4.173251 2.767722 2.221494 35 H 7.546435 6.960254 6.336214 5.359808 3.803003 36 H 5.990070 4.919453 2.755286 2.180298 2.208189 37 H 9.263037 9.314753 7.004032 5.731559 5.879562 38 H 11.217596 11.002652 8.605305 7.405461 7.369507 39 H 13.435921 13.014572 10.605662 9.483118 9.308587 40 H 12.417386 11.380505 9.210891 8.390243 7.932150 41 H 9.948685 8.986650 6.786943 5.913921 5.502120 42 H 4.146699 2.668391 1.085569 2.172794 2.893179 43 H 3.889214 3.185357 1.093144 2.118470 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756052 2.366535 1.343789 0.000000 20 C 2.439367 2.729088 2.351918 1.328590 0.000000 21 C 2.641264 3.735095 4.062473 3.636597 2.647862 22 C 3.126232 4.172572 4.688781 4.610257 3.885677 23 C 4.788630 5.656906 6.389680 6.669608 6.161584 24 C 4.880486 5.632723 6.062410 6.221654 5.788345 25 C 6.132374 6.712369 6.954218 7.133685 6.846956 26 C 7.190432 7.746769 8.098690 8.397994 8.142805 27 C 8.396725 8.852398 9.070932 9.366355 9.200259 28 C 8.689645 9.057702 9.053318 9.246453 9.153791 29 C 7.843625 8.196862 8.050553 8.119736 8.027951 30 C 6.538153 6.990902 6.941537 6.986772 6.796242 31 C 10.051246 10.348483 10.260583 10.456181 10.431032 32 H 5.705302 6.392886 7.101095 6.699996 5.841375 33 H 5.500839 6.100595 5.994904 4.900472 3.901632 34 H 1.081341 2.107276 3.396928 3.837034 3.427455 35 H 3.303411 2.189074 1.088218 2.158321 3.323916 36 H 3.480396 4.387895 4.377988 3.701245 2.720771 37 H 5.620432 6.437503 7.258132 7.640168 7.172861 38 H 7.230336 7.850324 8.384973 8.760442 8.453159 39 H 9.249810 9.700158 9.989620 10.349453 10.190786 40 H 8.343178 8.616559 8.292758 8.270836 8.245852 41 H 5.999423 6.438397 6.245488 6.145788 5.942129 42 H 4.296114 5.227125 5.242672 4.226870 2.929778 43 H 4.684977 5.877452 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889375 2.424005 0.000000 24 C 3.614535 2.219533 1.365061 0.000000 25 C 4.861982 3.587593 2.540018 1.474542 0.000000 26 C 6.101543 4.727613 3.027282 2.508198 1.398987 27 C 7.280782 5.975367 4.409577 3.777410 2.419835 28 C 7.444430 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419472 30 C 5.115101 4.125915 3.772376 2.483501 1.398223 31 C 8.820179 7.723171 6.625475 5.704715 4.230319 32 H 6.345748 7.349112 9.047510 9.483563 10.918467 33 H 5.014595 6.460607 8.787354 8.611715 9.788232 34 H 2.965305 3.098447 4.346613 4.736652 6.078008 35 H 4.883930 5.320177 6.782451 6.368738 7.078865 36 H 1.084839 2.122476 4.471963 3.900318 4.928374 37 H 4.931566 3.482486 1.079475 2.207552 2.944419 38 H 6.306716 4.853565 2.728096 2.737245 2.159626 39 H 8.227602 6.870751 5.069679 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035151 2.670401 2.141894 42 H 2.762176 4.151189 6.480615 6.206925 7.346856 43 H 3.051764 4.063339 6.029625 6.067320 7.332117 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781516 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384346 0.000000 31 C 3.717932 2.453042 1.434253 2.453832 3.719519 32 H 11.931769 13.254680 13.654231 12.787002 11.411506 33 H 11.074291 12.194236 12.177246 11.026488 9.779227 34 H 6.994264 8.272472 8.735451 8.028404 6.704148 35 H 8.162302 9.020953 8.932662 7.958635 6.975318 36 H 6.258321 7.315374 7.290572 6.190841 4.903156 37 H 2.915104 4.250974 5.292174 5.314298 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145466 1.082609 42 H 8.624816 9.730534 9.738347 8.632255 7.368994 43 H 8.453574 9.654859 9.879131 8.944868 7.635925 31 32 33 34 35 31 C 0.000000 32 H 15.066393 0.000000 33 H 13.464255 4.163289 0.000000 34 H 10.127806 5.620307 6.061216 0.000000 35 H 10.054851 8.139731 6.990194 4.186909 0.000000 36 H 8.604316 6.918877 4.896942 3.974024 5.129447 37 H 6.632312 9.730601 9.760276 5.052139 7.595473 38 H 4.580448 11.775507 11.294115 6.874503 8.503359 39 H 2.671845 14.059695 13.176135 9.046087 9.917047 40 H 2.673134 13.268582 11.201519 8.646715 8.143465 41 H 4.596566 10.791809 8.889486 6.311242 6.326847 42 H 11.039600 5.196826 2.577237 4.782189 6.219367 43 H 11.231977 4.791829 3.555689 4.773907 7.296192 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247657 0.000000 39 H 8.319432 4.699711 2.453090 0.000000 40 H 6.500086 6.336047 4.949236 4.294403 0.000000 41 H 4.083752 4.785589 4.287525 4.948721 2.478522 42 H 2.503742 7.484758 8.875035 10.707102 8.879321 43 H 3.185550 6.905728 8.517550 10.538191 9.360318 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982805 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186528 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3993466423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000031 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 -0.000000294 -0.000000172 2 9 0.000000262 0.000001368 -0.000000280 3 9 0.000001103 -0.000000293 0.000000354 4 8 -0.000000338 -0.000000506 -0.000001033 5 1 -0.000000736 -0.000000028 0.000000779 6 7 0.000000654 -0.000000075 -0.000000181 7 7 0.000000096 -0.000000314 -0.000000312 8 7 0.000000481 -0.000000103 0.000000308 9 7 -0.000000157 -0.000000087 0.000000137 10 7 -0.000000061 -0.000000225 -0.000000116 11 6 -0.000000448 -0.000001108 0.000000660 12 6 0.000000197 -0.000000862 0.000000629 13 6 -0.000000063 -0.000000761 0.000000003 14 6 -0.000000304 0.000000527 0.000000194 15 6 0.000000732 -0.000000136 -0.000000802 16 6 -0.000000186 0.000001089 -0.000000015 17 6 0.000000519 0.000000718 -0.000000040 18 6 0.000001173 0.000000894 0.000000172 19 6 0.000001507 0.000001290 -0.000000052 20 6 0.000000382 -0.000000395 0.000000669 21 6 0.000000316 -0.000000678 0.000000640 22 6 -0.000000268 0.000000128 -0.000000170 23 6 -0.000000746 0.000000511 -0.000000838 24 6 -0.000000500 0.000000083 -0.000000007 25 6 -0.000000422 0.000000259 -0.000000131 26 6 -0.000000603 0.000000177 -0.000000762 27 6 -0.000000849 0.000000551 0.000000324 28 6 -0.000000425 -0.000000343 0.000000175 29 6 0.000000079 0.000000353 0.000000425 30 6 -0.000000137 -0.000000711 -0.000000154 31 6 -0.000000152 0.000000262 -0.000000406 32 1 -0.000000131 -0.000000181 -0.000000129 33 1 0.000000838 -0.000000792 0.000000668 34 1 -0.000000114 0.000000573 -0.000000350 35 1 0.000001195 0.000001184 0.000000099 36 1 0.000000299 -0.000000390 0.000000154 37 1 -0.000001223 0.000000268 -0.000000430 38 1 -0.000001126 0.000000245 -0.000000380 39 1 -0.000000928 0.000000310 -0.000000430 40 1 0.000000414 -0.000000376 0.000000174 41 1 0.000000350 -0.000000174 0.000000060 42 1 0.000000374 -0.000000831 0.000000455 43 1 -0.000000084 -0.000001126 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000920 RMS 0.000000164 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= 4.55D-13 DEPred=-6.65D-11 R=-6.84D-03 Trust test=-6.84D-03 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00252 0.00338 0.00686 0.01140 Eigenvalues --- 0.01295 0.01458 0.01571 0.01658 0.01812 Eigenvalues --- 0.01894 0.01911 0.01971 0.02094 0.02102 Eigenvalues --- 0.02105 0.02128 0.02171 0.02181 0.02208 Eigenvalues --- 0.02221 0.02233 0.02245 0.02253 0.02377 Eigenvalues --- 0.02487 0.02525 0.02553 0.02585 0.02616 Eigenvalues --- 0.02858 0.03709 0.04240 0.05254 0.05669 Eigenvalues --- 0.05731 0.05870 0.06530 0.06617 0.07437 Eigenvalues --- 0.07914 0.08381 0.09231 0.10225 0.11911 Eigenvalues --- 0.13138 0.13750 0.15801 0.15821 0.15973 Eigenvalues --- 0.15994 0.16001 0.16003 0.16011 0.16050 Eigenvalues --- 0.16656 0.17789 0.18251 0.18999 0.21044 Eigenvalues --- 0.21832 0.22437 0.22616 0.22873 0.23698 Eigenvalues --- 0.23831 0.24150 0.24230 0.24420 0.24994 Eigenvalues --- 0.25044 0.25410 0.25862 0.26144 0.27113 Eigenvalues --- 0.28686 0.29981 0.30591 0.31782 0.32416 Eigenvalues --- 0.33287 0.33915 0.34355 0.34979 0.35018 Eigenvalues --- 0.35258 0.35308 0.35361 0.35414 0.35446 Eigenvalues --- 0.35476 0.35613 0.35638 0.35701 0.35855 Eigenvalues --- 0.35986 0.36225 0.36607 0.40261 0.41294 Eigenvalues --- 0.42387 0.42771 0.44590 0.46010 0.46138 Eigenvalues --- 0.46864 0.47475 0.48380 0.48714 0.49391 Eigenvalues --- 0.49780 0.51230 0.51633 0.52496 0.53448 Eigenvalues --- 0.54461 0.56304 0.57231 0.58689 0.60937 Eigenvalues --- 0.64888 0.67116 1.32807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.92838080D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64803 0.35197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24233 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.455387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683763 5.295341 7.292387 2 9 0 -1.137257 7.903288 3.757345 3 9 0 3.818456 9.714437 3.897125 4 8 0 3.133864 5.686783 4.876762 5 1 0 3.390443 5.429203 3.965273 6 7 0 5.357698 7.367976 0.980740 7 7 0 4.538663 5.974605 2.543780 8 7 0 5.011175 7.105347 3.122088 9 7 0 2.005108 7.550181 8.468289 10 7 0 -0.404192 9.354722 15.459113 11 6 0 4.766595 6.183708 1.261109 12 6 0 5.489161 7.921427 2.171406 13 6 0 4.924873 7.275092 4.562737 14 6 0 3.516373 7.001176 5.052425 15 6 0 2.372902 8.051386 4.906474 16 6 0 1.033188 7.531609 4.539913 17 6 0 0.076979 8.365153 4.097100 18 6 0 0.271858 9.797743 4.214307 19 6 0 1.548577 10.216220 4.189078 20 6 0 2.585777 9.405061 4.366252 21 6 0 3.014542 7.630049 6.283713 22 6 0 2.263969 6.939202 7.351958 23 6 0 1.049634 5.495458 8.874057 24 6 0 1.314169 6.747655 9.348835 25 6 0 0.937962 7.291314 10.666855 26 6 0 0.268660 6.512008 11.616529 27 6 0 -0.078754 7.037716 12.848044 28 6 0 0.241585 8.363922 13.153331 29 6 0 0.910802 9.151740 12.213440 30 6 0 1.253419 8.616111 10.983753 31 6 0 -0.115867 8.912714 14.429316 32 1 0 4.496742 5.456352 0.509050 33 1 0 5.909643 8.892032 2.388626 34 1 0 0.829911 6.474748 4.644891 35 1 0 -0.578242 10.415021 4.498060 36 1 0 3.615491 8.436268 6.690835 37 1 0 0.527481 4.685063 9.359735 38 1 0 0.014775 5.481115 11.398216 39 1 0 -0.597022 6.426377 13.577628 40 1 0 1.158816 10.179890 12.450656 41 1 0 1.771654 9.219634 10.249426 42 1 0 5.255226 8.280352 4.805182 43 1 0 5.586402 6.550794 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940493 4.201232 0.000000 5 H 3.741706 5.163758 4.307095 0.981322 0.000000 6 N 7.591476 7.083822 4.047277 4.790703 4.066494 7 N 5.582215 6.116259 4.041854 2.738449 1.906965 8 N 5.633755 6.232454 2.971635 2.935218 2.479354 9 N 2.563262 5.673812 5.372874 4.200644 5.166707 10 N 9.355936 11.814205 12.314208 11.745543 12.724673 11 C 6.831498 6.636537 4.507061 3.998211 3.126592 12 C 6.899408 6.813586 2.997373 4.226110 3.719376 13 C 4.677093 6.147578 2.760000 2.414343 2.473610 14 C 3.359429 4.913991 2.964415 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965989 16 C 3.605586 2.336963 3.596614 2.815971 3.210447 17 C 4.713318 1.342805 3.982361 4.138368 4.429020 18 C 5.633797 2.404866 3.561727 5.052714 5.373242 19 C 5.819266 3.570680 2.342941 4.847870 5.134013 20 C 5.125006 4.060428 1.354730 3.792968 4.076238 21 C 2.870411 4.867713 3.269061 2.402090 3.218725 22 C 1.744267 5.041730 4.696193 2.907209 3.875394 23 C 1.715764 6.063076 7.087737 4.512094 5.438744 24 C 2.544561 6.213674 6.692861 4.943296 5.918781 25 C 3.990885 7.240330 7.745839 6.397006 7.375183 26 C 4.709671 8.104261 9.079967 7.369861 8.334250 27 C 6.083392 9.192957 10.122847 8.699843 9.670898 28 C 6.771022 9.507784 10.014752 9.167004 10.146344 29 C 6.299686 8.789694 8.827921 8.412775 9.382865 30 C 4.983863 7.644896 7.616169 7.029394 7.998895 31 C 8.201207 10.768154 11.271588 10.593331 11.572608 32 H 7.345232 6.948443 5.483649 4.581205 3.629065 33 H 7.405479 7.246365 2.706470 4.916237 4.563263 34 H 3.021473 2.588092 4.470586 2.445987 2.848046 35 H 6.255882 2.677678 4.492537 6.023237 6.394740 36 H 3.736155 5.610530 3.078917 3.329037 4.064698 37 H 2.446090 6.671964 8.121898 5.281451 6.152278 38 H 4.435974 8.097964 9.415699 7.231901 8.163730 39 H 6.781259 9.945405 11.136423 9.495872 10.454262 40 H 7.123350 9.275156 8.969572 9.025115 9.977520 41 H 4.914456 7.234753 6.692231 6.572836 7.515213 42 H 5.277483 6.488758 2.223843 3.351403 3.508834 43 H 4.675122 6.978203 3.801614 2.605727 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633336 6.149487 0.000000 10 N 15.708909 14.235969 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439420 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896933 2.443663 3.775375 11.367021 15 C 4.978699 3.819144 3.322575 3.615661 10.989501 16 C 5.603203 4.324022 4.244562 4.046864 11.163275 17 C 6.212250 5.294728 5.184983 4.846561 11.415171 18 C 6.498115 5.967635 5.559053 5.113907 11.273818 19 C 5.737188 5.444163 4.775519 5.062394 11.470361 20 C 4.826485 4.347780 3.566397 4.539213 11.488864 21 C 5.803499 4.364692 3.775942 2.407843 9.942343 22 C 7.095592 5.405853 5.046439 1.298653 8.870162 23 C 9.185325 7.243984 7.167336 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041738 9.746745 3.742255 4.826925 27 C 13.057449 11.341454 10.977530 4.877228 3.506010 28 C 13.241545 11.693429 11.178500 5.071667 2.591397 29 C 12.211890 10.805456 10.181035 4.217660 3.507820 30 C 10.884081 9.434167 8.843580 2.833514 4.829293 31 C 14.601723 13.098209 12.546176 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598945 16.208665 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892768 4.291812 4.494392 4.141982 11.258981 35 H 7.542639 7.051185 6.639941 5.535677 11.013592 36 H 6.064793 4.910202 4.056506 2.556917 9.689381 37 H 10.036762 8.013098 8.054163 3.344691 7.737967 38 H 11.858790 9.955407 9.802880 4.102065 5.627721 39 H 13.965203 12.178881 11.884073 5.842890 3.486026 40 H 12.533812 11.280690 10.550624 4.846733 3.489228 41 H 10.109248 8.807016 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111545 43 H 4.152064 2.772484 2.082459 5.053932 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074971 3.610959 1.516145 0.000000 15 C 4.744120 4.148319 2.689487 1.559412 0.000000 16 C 5.148371 5.061371 3.900196 2.590411 1.483027 17 C 5.898648 5.761675 4.990704 3.821323 2.454547 18 C 6.479606 5.908828 5.304311 4.364642 2.818376 19 C 5.932099 4.986509 4.493242 3.867052 2.425011 20 C 4.977449 3.930415 3.169660 2.667490 1.472953 21 C 5.512545 4.808296 2.595596 1.470846 1.576710 22 C 6.628149 6.180999 3.869494 2.619200 2.688719 23 C 8.499793 8.397634 6.063996 4.791332 4.901584 24 C 8.811844 8.385927 6.018479 4.834574 4.749231 25 C 10.215346 9.658318 7.290815 6.184999 5.984877 26 C 11.294863 10.883494 8.486377 7.339917 7.198775 27 C 12.588241 12.073658 9.681886 8.584751 8.372973 28 C 12.909455 12.179308 9.844645 8.843416 8.523547 29 C 11.984570 11.104841 8.841257 7.917958 7.532614 30 C 10.620207 9.802120 7.517136 6.550544 6.205278 31 C 14.306907 13.515004 11.200010 10.235879 9.880302 32 H 1.080490 3.134472 4.463574 4.897944 5.530120 33 H 3.148471 1.079844 2.882885 4.049556 4.422078 34 H 5.199247 5.469883 4.173250 2.767722 2.221494 35 H 7.546466 6.960223 6.336214 5.359806 3.803002 36 H 5.990074 4.919445 2.755287 2.180298 2.208190 37 H 9.263033 9.314741 7.004034 5.731560 5.879561 38 H 11.217593 11.002639 8.605300 7.405461 7.369517 39 H 13.435919 13.014557 10.605654 9.483116 9.308599 40 H 12.417387 11.380488 9.210879 8.390239 7.932163 41 H 9.948687 8.986635 6.786933 5.913917 5.502130 42 H 4.146701 2.668394 1.085569 2.172793 2.893177 43 H 3.889204 3.185369 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062468 3.636596 2.647860 22 C 3.126237 4.172573 4.688775 4.610254 3.885673 23 C 4.788631 5.656901 6.389668 6.669600 6.161577 24 C 4.880498 5.632731 6.062410 6.221654 5.788343 25 C 6.132392 6.712385 6.954226 7.133690 6.846957 26 C 7.190451 7.746787 8.098701 8.398000 8.142806 27 C 8.396748 8.852421 9.070947 9.366365 9.200262 28 C 8.689669 9.057728 9.053337 9.246463 9.153795 29 C 7.843648 8.196887 8.050571 8.119745 8.027955 30 C 6.538174 6.990922 6.941549 6.986779 6.796244 31 C 10.051271 10.348512 10.260604 10.456193 10.431037 32 H 5.705327 6.392928 7.101144 6.700046 5.841412 33 H 5.500781 6.100528 5.994834 4.900407 3.901575 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377977 3.701236 2.720763 37 H 5.620431 6.437496 7.258117 7.640159 7.172853 38 H 7.230354 7.850341 8.384982 8.760448 8.453160 39 H 9.249833 9.700183 9.989636 10.349463 10.190790 40 H 8.343202 8.616585 8.292778 8.270847 8.245857 41 H 5.999441 6.438414 6.245499 6.145793 5.942130 42 H 4.296113 5.227122 5.242667 4.226868 2.929776 43 H 4.684979 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345756 7.349116 9.047510 9.483566 10.918471 33 H 5.014571 6.460584 8.787333 8.611692 9.788207 34 H 2.965311 3.098459 4.346623 4.736673 6.078035 35 H 4.883924 5.320170 6.782436 6.368737 7.078874 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051764 4.063339 6.029628 6.067315 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654237 12.787009 11.411513 33 H 11.074267 12.194212 12.177219 11.026461 9.779200 34 H 6.994292 8.272504 8.735483 8.028435 6.704175 35 H 8.162313 9.020971 8.932684 7.958657 6.975333 36 H 6.258316 7.315368 7.290565 6.190833 4.903149 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730525 9.738336 8.632243 7.368984 43 H 8.453563 9.654844 9.879113 8.944850 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066399 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127840 5.620317 6.061161 0.000000 35 H 10.054877 8.139782 6.990125 4.186909 0.000000 36 H 8.604308 6.918884 4.896923 3.974028 5.129436 37 H 6.632313 9.730599 9.760257 5.052147 7.595455 38 H 4.580447 11.775508 11.294093 6.874529 8.503368 39 H 2.671844 14.059698 13.176111 9.046119 9.917066 40 H 2.673134 13.268591 11.201490 8.646746 8.143490 41 H 4.596565 10.791817 8.889457 6.311267 6.326861 42 H 11.039586 5.196828 2.577238 4.782187 6.219363 43 H 11.231956 4.791815 3.555710 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319426 4.699713 2.453090 0.000000 40 H 6.500078 6.336047 4.949236 4.294403 0.000000 41 H 4.083744 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875030 10.707093 8.879307 43 H 3.185551 6.905734 8.517542 10.538176 9.360297 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.982790 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990613924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000036 0.000023 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3393 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000803 0.000000146 -0.000000264 2 9 0.000000426 0.000001498 -0.000000242 3 9 0.000001045 -0.000000299 0.000000320 4 8 -0.000000580 -0.000000207 -0.000000050 5 1 -0.000000476 -0.000000091 -0.000000180 6 7 0.000000525 -0.000000507 0.000000451 7 7 -0.000000432 -0.000000541 -0.000000023 8 7 0.000000244 -0.000000563 0.000000136 9 7 -0.000000224 -0.000000180 -0.000000181 10 7 -0.000000085 -0.000000046 -0.000000230 11 6 0.000000041 -0.000000213 0.000000141 12 6 0.000000586 -0.000000648 0.000000044 13 6 0.000000071 -0.000000762 0.000000305 14 6 0.000000001 -0.000000149 0.000000119 15 6 0.000000446 -0.000000041 0.000000179 16 6 0.000000007 0.000000624 -0.000000167 17 6 0.000000471 0.000001109 -0.000000137 18 6 0.000001111 0.000001027 0.000000069 19 6 0.000000903 0.000000346 0.000000219 20 6 0.000000975 0.000000363 0.000000200 21 6 0.000000083 -0.000000287 0.000000249 22 6 -0.000000253 0.000000072 -0.000000074 23 6 -0.000000917 0.000000192 -0.000000277 24 6 -0.000000483 0.000000056 -0.000000165 25 6 -0.000000454 0.000000028 -0.000000108 26 6 -0.000000790 0.000000185 -0.000000288 27 6 -0.000000737 -0.000000017 -0.000000360 28 6 -0.000000239 -0.000000029 -0.000000206 29 6 0.000000175 -0.000000030 -0.000000110 30 6 0.000000011 -0.000000112 0.000000018 31 6 -0.000000322 0.000000183 0.000000401 32 1 -0.000000212 -0.000000137 -0.000000018 33 1 0.000000891 -0.000000888 0.000000482 34 1 -0.000000161 0.000000651 -0.000000227 35 1 0.000001247 0.000001198 0.000000060 36 1 0.000000335 -0.000000523 0.000000156 37 1 -0.000001233 0.000000287 -0.000000432 38 1 -0.000001129 0.000000293 -0.000000394 39 1 -0.000001007 0.000000266 -0.000000330 40 1 0.000000420 -0.000000201 0.000000206 41 1 0.000000274 -0.000000214 0.000000159 42 1 0.000000437 -0.000000822 0.000000346 43 1 -0.000000189 -0.000001018 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000063 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= -7.23D-11 DEPred=-5.46D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00152 0.00288 0.00791 0.01135 Eigenvalues --- 0.01294 0.01456 0.01590 0.01639 0.01811 Eigenvalues --- 0.01889 0.01910 0.01990 0.02088 0.02102 Eigenvalues --- 0.02116 0.02151 0.02171 0.02192 0.02207 Eigenvalues --- 0.02226 0.02233 0.02245 0.02264 0.02382 Eigenvalues --- 0.02496 0.02532 0.02559 0.02582 0.02618 Eigenvalues --- 0.02843 0.03665 0.04405 0.05229 0.05684 Eigenvalues --- 0.05743 0.05877 0.06520 0.06642 0.07447 Eigenvalues --- 0.08081 0.08466 0.09236 0.10074 0.11815 Eigenvalues --- 0.13046 0.14079 0.15804 0.15873 0.15981 Eigenvalues --- 0.15996 0.16001 0.16009 0.16014 0.16055 Eigenvalues --- 0.16684 0.17818 0.18378 0.19009 0.21029 Eigenvalues --- 0.21880 0.22373 0.22734 0.22889 0.23743 Eigenvalues --- 0.23921 0.24200 0.24220 0.24425 0.24993 Eigenvalues --- 0.25060 0.25667 0.25892 0.26141 0.27050 Eigenvalues --- 0.28996 0.29965 0.30708 0.31805 0.32389 Eigenvalues --- 0.33291 0.33964 0.34374 0.34978 0.35044 Eigenvalues --- 0.35204 0.35290 0.35361 0.35419 0.35454 Eigenvalues --- 0.35477 0.35611 0.35641 0.35698 0.35857 Eigenvalues --- 0.35989 0.36246 0.36557 0.40164 0.42068 Eigenvalues --- 0.42486 0.42844 0.44277 0.46022 0.46150 Eigenvalues --- 0.46919 0.47634 0.48386 0.48799 0.49543 Eigenvalues --- 0.49879 0.51262 0.51685 0.52490 0.53341 Eigenvalues --- 0.54447 0.56351 0.57123 0.58695 0.60802 Eigenvalues --- 0.64938 0.67106 1.35001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.88499633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64169 0.35831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 -0.00000 0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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-0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.357430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683770 5.295339 7.292390 2 9 0 -1.137261 7.903289 3.757352 3 9 0 3.818452 9.714433 3.897114 4 8 0 3.133863 5.686782 4.876762 5 1 0 3.390435 5.429206 3.965270 6 7 0 5.357712 7.367974 0.980740 7 7 0 4.538648 5.974613 2.543775 8 7 0 5.011174 7.105348 3.122087 9 7 0 2.005105 7.550183 8.468287 10 7 0 -0.404196 9.354723 15.459111 11 6 0 4.766590 6.183714 1.261105 12 6 0 5.489177 7.921421 2.171408 13 6 0 4.924872 7.275092 4.562737 14 6 0 3.516372 7.001176 5.052424 15 6 0 2.372902 8.051385 4.906474 16 6 0 1.033186 7.531609 4.539916 17 6 0 0.076977 8.365153 4.097104 18 6 0 0.271856 9.797743 4.214312 19 6 0 1.548575 10.216218 4.189078 20 6 0 2.585776 9.405059 4.366250 21 6 0 3.014542 7.630050 6.283713 22 6 0 2.263969 6.939203 7.351958 23 6 0 1.049641 5.495456 8.874060 24 6 0 1.314171 6.747655 9.348835 25 6 0 0.937961 7.291314 10.666855 26 6 0 0.268662 6.512008 11.616529 27 6 0 -0.078753 7.037716 12.848044 28 6 0 0.241583 8.363923 13.153330 29 6 0 0.910798 9.151742 12.213438 30 6 0 1.253416 8.616113 10.983751 31 6 0 -0.115870 8.912715 14.429314 32 1 0 4.496729 5.456364 0.509044 33 1 0 5.909673 8.892020 2.388631 34 1 0 0.829909 6.474747 4.644894 35 1 0 -0.578242 10.415022 4.498068 36 1 0 3.615491 8.436268 6.690834 37 1 0 0.527492 4.685059 9.359740 38 1 0 0.014778 5.481114 11.398217 39 1 0 -0.597020 6.426376 13.577628 40 1 0 1.158809 10.179892 12.450653 41 1 0 1.771650 9.219636 10.249424 42 1 0 5.255225 8.280352 4.805181 43 1 0 5.586401 6.550793 5.045163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844513 4.940494 4.201231 0.000000 5 H 3.741704 5.163753 4.307089 0.981322 0.000000 6 N 7.591481 7.083841 4.047274 4.790709 4.066499 7 N 5.582211 6.116249 4.041839 2.738447 1.906964 8 N 5.633754 6.232458 2.971629 2.935219 2.479356 9 N 2.563262 5.673805 5.372879 4.200644 5.166706 10 N 9.355936 11.814195 12.314216 11.745542 12.724673 11 C 6.831499 6.636539 4.507049 3.998214 3.126595 12 C 6.899412 6.813606 2.997378 4.226116 3.719381 13 C 4.677089 6.147579 2.760001 2.414343 2.473612 14 C 3.359428 4.913992 2.964415 1.380145 1.915425 15 C 3.709890 3.696438 2.423665 2.484208 2.965984 16 C 3.605590 2.336963 3.596613 2.815971 3.210442 17 C 4.713321 1.342805 3.982360 4.138369 4.429015 18 C 5.633801 2.404867 3.561727 5.052714 5.373237 19 C 5.819268 3.570679 2.342941 4.847869 5.134007 20 C 5.125008 4.060428 1.354729 3.792968 4.076233 21 C 2.870410 4.867713 3.269064 2.402090 3.218725 22 C 1.744267 5.041728 4.696197 2.907209 3.875393 23 C 1.715764 6.063076 7.087741 4.512092 5.438743 24 C 2.544561 6.213669 6.692866 4.943295 5.918780 25 C 3.990885 7.240324 7.745845 6.397006 7.375182 26 C 4.709671 8.104255 9.079973 7.369860 8.334248 27 C 6.083392 9.192950 10.122853 8.699842 9.670896 28 C 6.771022 9.507776 10.014760 9.167003 10.146344 29 C 6.299686 8.789685 8.827928 8.412775 9.382865 30 C 4.983863 7.644887 7.616176 7.029394 7.998894 31 C 8.201207 10.768145 11.271596 10.593331 11.572607 32 H 7.345233 6.948438 5.483633 4.581207 3.629066 33 H 7.405485 7.246396 2.706490 4.916244 4.563270 34 H 3.021476 2.588092 4.470585 2.445988 2.848041 35 H 6.255885 2.677679 4.492537 6.023237 6.394735 36 H 3.736154 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671967 8.121902 5.281449 6.152276 38 H 4.435974 8.097959 9.415703 7.231899 8.163728 39 H 6.781259 9.945399 11.136430 9.495871 10.454261 40 H 7.123351 9.275147 8.969581 9.025115 9.977520 41 H 4.914456 7.234745 6.692239 6.572836 7.515212 42 H 5.277480 6.488759 2.223846 3.351403 3.508835 43 H 4.675117 6.978204 3.801615 2.605727 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633333 6.149487 0.000000 10 N 15.708914 14.235967 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439420 12 C 1.319575 2.198232 1.340989 7.206057 14.606480 13 C 3.609248 2.432410 1.453180 4.884060 12.306698 14 C 4.483713 2.896929 2.443663 3.775375 11.367021 15 C 4.978707 3.819134 3.322575 3.615659 10.989500 16 C 5.603216 4.324011 4.244564 4.046860 11.163272 17 C 6.212266 5.294717 5.184986 4.846556 11.415164 18 C 6.498129 5.967623 5.559054 5.113902 11.273812 19 C 5.737198 5.444150 4.775518 5.062391 11.470359 20 C 4.826491 4.347767 3.566395 4.539213 11.488866 21 C 5.803503 4.364688 3.775942 2.407843 9.942344 22 C 7.095597 5.405850 5.046439 1.298653 8.870163 23 C 9.185330 7.243981 7.167335 2.302057 7.769845 24 C 9.314506 7.569920 7.250391 1.377245 6.861856 25 C 10.647107 8.982375 8.576081 2.457541 5.387464 26 C 11.821638 10.041735 9.746745 3.742255 4.826925 27 C 13.057454 11.341452 10.977531 4.877228 3.506011 28 C 13.241550 11.693427 11.178500 5.071668 2.591397 29 C 12.211895 10.805453 10.181036 4.217660 3.507820 30 C 10.884086 9.434165 8.843581 2.833514 4.829293 31 C 14.601728 13.098207 12.546177 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598943 16.208664 33 H 2.146982 3.227234 2.130130 7.349040 14.522964 34 H 5.892781 4.291804 4.494394 4.141979 11.258977 35 H 7.542654 7.051174 6.639943 5.535669 11.013583 36 H 6.064796 4.910199 4.056505 2.556918 9.689383 37 H 10.036766 8.013095 8.054162 3.344691 7.737967 38 H 11.858794 9.955405 9.802880 4.102065 5.627721 39 H 13.965207 12.178879 11.884073 5.842890 3.486026 40 H 12.533817 11.280687 10.550625 4.846733 3.489228 41 H 10.109253 8.807013 8.109480 2.452350 5.647424 42 H 3.933101 3.308152 2.067124 4.951239 12.111546 43 H 4.152061 2.772491 2.082460 5.053933 12.336920 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074971 3.610965 1.516145 0.000000 15 C 4.744118 4.148331 2.689486 1.559411 0.000000 16 C 5.148371 5.061387 3.900197 2.590412 1.483027 17 C 5.898648 5.761694 4.990705 3.821323 2.454547 18 C 6.479604 5.908847 5.304311 4.364642 2.818377 19 C 5.932093 4.986524 4.493242 3.867051 2.425010 20 C 4.977443 3.930426 3.169659 2.667489 1.472953 21 C 5.512545 4.808302 2.595595 1.470846 1.576709 22 C 6.628149 6.181004 3.869493 2.619200 2.688718 23 C 8.499793 8.397638 6.063994 4.791331 4.901584 24 C 8.811844 8.385932 6.018479 4.834574 4.749231 25 C 10.215346 9.658323 7.290814 6.184999 5.984877 26 C 11.294864 10.883498 8.486376 7.339917 7.198774 27 C 12.588241 12.073662 9.681886 8.584750 8.372972 28 C 12.909455 12.179313 9.844646 8.843416 8.523546 29 C 11.984570 11.104846 8.841258 7.917959 7.532613 30 C 10.620207 9.802125 7.517137 6.550544 6.205277 31 C 14.306907 13.515009 11.200011 10.235880 9.880302 32 H 1.080490 3.134472 4.463575 4.897943 5.530115 33 H 3.148471 1.079844 2.882884 4.049564 4.422098 34 H 5.199248 5.469897 4.173251 2.767723 2.221494 35 H 7.546464 6.960241 6.336213 5.359805 3.803002 36 H 5.990073 4.919448 2.755286 2.180298 2.208190 37 H 9.263034 9.314744 7.004031 5.731559 5.879563 38 H 11.217594 11.002643 8.605299 7.405460 7.369516 39 H 13.435920 13.014561 10.605653 9.483116 9.308598 40 H 12.417387 11.380494 9.210880 8.390240 7.932163 41 H 9.948686 8.986640 6.786934 5.913918 5.502129 42 H 4.146701 2.668394 1.085569 2.172793 2.893177 43 H 3.889207 3.185364 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735094 4.062467 3.636595 2.647860 22 C 3.126236 4.172570 4.688773 4.610253 3.885674 23 C 4.788632 5.656902 6.389670 6.669602 6.161579 24 C 4.880496 5.632728 6.062407 6.221653 5.788344 25 C 6.132389 6.712380 6.954221 7.133688 6.846958 26 C 7.190448 7.746783 8.098697 8.397999 8.142808 27 C 8.396745 8.852417 9.070943 9.366363 9.200264 28 C 8.689666 9.057722 9.053332 9.246461 9.153797 29 C 7.843644 8.196881 8.050565 8.119743 8.027957 30 C 6.538170 6.990915 6.941543 6.986776 6.796245 31 C 10.051268 10.348506 10.260599 10.456192 10.431038 32 H 5.705322 6.392922 7.101136 6.700035 5.841402 33 H 5.500805 6.100558 5.994866 4.900437 3.901599 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701236 2.720765 37 H 5.620434 6.437499 7.258121 7.640162 7.172857 38 H 7.230352 7.850338 8.384979 8.760447 8.453162 39 H 9.249830 9.700179 9.989633 10.349462 10.190792 40 H 8.343198 8.616578 8.292771 8.270844 8.245858 41 H 5.999437 6.438408 6.245492 6.145790 5.942131 42 H 4.296113 5.227123 5.242668 4.226868 2.929776 43 H 4.684980 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345754 7.349115 9.047510 9.483565 10.918470 33 H 5.014580 6.460593 8.787340 8.611700 9.788215 34 H 2.965311 3.098458 4.346624 4.736671 6.078032 35 H 4.883922 5.320167 6.782436 6.368732 7.078867 36 H 1.084839 2.122475 4.471961 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480614 6.206920 7.346848 43 H 3.051763 4.063338 6.029625 6.067314 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654236 12.787008 11.411511 33 H 11.074275 12.194220 12.177228 11.026470 9.779209 34 H 6.994290 8.272500 8.735480 8.028431 6.704172 35 H 8.162307 9.020964 8.932676 7.958647 6.975324 36 H 6.258316 7.315369 7.290566 6.190834 4.903151 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730524 9.738336 8.632244 7.368985 43 H 8.453562 9.654844 9.879114 8.944851 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066398 0.000000 33 H 13.464236 4.163290 0.000000 34 H 10.127836 5.620314 6.061182 0.000000 35 H 10.054868 8.139774 6.990157 4.186910 0.000000 36 H 8.604310 6.918882 4.896930 3.974028 5.129434 37 H 6.632313 9.730600 9.760263 5.052149 7.595458 38 H 4.580447 11.775508 11.294100 6.874527 8.503363 39 H 2.671845 14.059698 13.176119 9.046116 9.917060 40 H 2.673134 13.268589 11.201500 8.646742 8.143479 41 H 4.596566 10.791815 8.889467 6.311263 6.326851 42 H 11.039587 5.196828 2.577238 4.782188 6.219362 43 H 11.231957 4.791820 3.555701 4.773909 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622502 2.247659 0.000000 39 H 8.319426 4.699712 2.453090 0.000000 40 H 6.500079 6.336047 4.949237 4.294403 0.000000 41 H 4.083746 4.785588 4.287524 4.948721 2.478523 42 H 2.503741 7.484757 8.875029 10.707092 8.879308 43 H 3.185550 6.905729 8.517540 10.538175 9.360300 41 42 43 41 H 0.000000 42 H 6.531258 0.000000 43 H 6.982792 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990150577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3063 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2228 166. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000869 0.000000131 -0.000000233 2 9 0.000000314 0.000001484 -0.000000297 3 9 0.000000985 -0.000000264 0.000000407 4 8 -0.000000534 -0.000000103 -0.000000138 5 1 -0.000000476 -0.000000126 -0.000000079 6 7 0.000000378 -0.000000466 0.000000069 7 7 -0.000000001 -0.000000316 0.000000043 8 7 0.000000162 -0.000000597 0.000000257 9 7 -0.000000144 -0.000000102 0.000000050 10 7 -0.000000119 0.000000008 -0.000000036 11 6 -0.000000029 -0.000000467 0.000000148 12 6 0.000000439 -0.000000685 0.000000534 13 6 0.000000052 -0.000000768 0.000000122 14 6 -0.000000057 -0.000000065 -0.000000086 15 6 0.000000291 0.000000034 -0.000000160 16 6 0.000000261 0.000000695 -0.000000044 17 6 0.000000631 0.000000972 -0.000000016 18 6 0.000000947 0.000000864 0.000000060 19 6 0.000001303 0.000000604 0.000000207 20 6 0.000000858 -0.000000026 0.000000276 21 6 0.000000089 -0.000000266 0.000000137 22 6 -0.000000243 -0.000000076 -0.000000095 23 6 -0.000000933 0.000000171 -0.000000320 24 6 -0.000000535 0.000000001 -0.000000123 25 6 -0.000000432 0.000000029 -0.000000143 26 6 -0.000000790 0.000000175 -0.000000283 27 6 -0.000000689 0.000000249 -0.000000234 28 6 -0.000000268 0.000000031 -0.000000088 29 6 0.000000051 -0.000000173 0.000000093 30 6 -0.000000011 -0.000000086 0.000000047 31 6 -0.000000182 -0.000000025 -0.000000138 32 1 -0.000000154 -0.000000130 -0.000000024 33 1 0.000000840 -0.000000798 0.000000442 34 1 -0.000000173 0.000000752 -0.000000236 35 1 0.000001171 0.000001260 0.000000061 36 1 0.000000344 -0.000000474 0.000000214 37 1 -0.000001248 0.000000333 -0.000000457 38 1 -0.000001147 0.000000278 -0.000000407 39 1 -0.000000992 0.000000262 -0.000000372 40 1 0.000000429 -0.000000225 0.000000175 41 1 0.000000278 -0.000000198 0.000000135 42 1 0.000000424 -0.000000909 0.000000336 43 1 -0.000000225 -0.000000987 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= 3.46D-11 DEPred=-1.36D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00234 0.00335 0.00761 0.01125 Eigenvalues --- 0.01339 0.01449 0.01599 0.01662 0.01811 Eigenvalues --- 0.01887 0.01913 0.01980 0.02097 0.02103 Eigenvalues --- 0.02117 0.02146 0.02171 0.02191 0.02208 Eigenvalues --- 0.02222 0.02233 0.02246 0.02264 0.02386 Eigenvalues --- 0.02502 0.02533 0.02566 0.02585 0.02620 Eigenvalues --- 0.02798 0.03707 0.04371 0.05063 0.05683 Eigenvalues --- 0.05768 0.05867 0.06529 0.06618 0.07448 Eigenvalues --- 0.08249 0.08378 0.09175 0.10050 0.12016 Eigenvalues --- 0.12914 0.13160 0.15788 0.15852 0.15983 Eigenvalues --- 0.15993 0.16001 0.16006 0.16013 0.16060 Eigenvalues --- 0.16643 0.17811 0.18444 0.19015 0.21041 Eigenvalues --- 0.21915 0.22420 0.22563 0.22873 0.23732 Eigenvalues --- 0.23841 0.24171 0.24239 0.24429 0.24971 Eigenvalues --- 0.24999 0.25278 0.25899 0.26152 0.27288 Eigenvalues --- 0.28674 0.29898 0.30652 0.31815 0.32367 Eigenvalues --- 0.33285 0.33964 0.34361 0.34987 0.34998 Eigenvalues --- 0.35208 0.35290 0.35356 0.35416 0.35441 Eigenvalues --- 0.35476 0.35617 0.35627 0.35700 0.35859 Eigenvalues --- 0.35990 0.36238 0.36567 0.40266 0.41580 Eigenvalues --- 0.42355 0.42771 0.44623 0.46019 0.46156 Eigenvalues --- 0.46805 0.47588 0.48393 0.48561 0.49179 Eigenvalues --- 0.49732 0.51237 0.51728 0.52518 0.53403 Eigenvalues --- 0.54463 0.56328 0.57089 0.58660 0.60716 Eigenvalues --- 0.64947 0.67086 1.32626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.90482473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00195138D-04 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 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000021 0.000004 NO Predicted change in Energy=-1.861369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295347 7.292383 2 9 0 -1.137257 7.903283 3.757331 3 9 0 3.818453 9.714443 3.897128 4 8 0 3.133865 5.686788 4.876763 5 1 0 3.390457 5.429202 3.965279 6 7 0 5.357686 7.367972 0.980741 7 7 0 4.538692 5.974590 2.543793 8 7 0 5.011180 7.105348 3.122092 9 7 0 2.005105 7.550184 8.468288 10 7 0 -0.404173 9.354713 15.459123 11 6 0 4.766614 6.183691 1.261119 12 6 0 5.489140 7.921434 2.171403 13 6 0 4.924872 7.275099 4.562740 14 6 0 3.516371 7.001182 5.052425 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033187 7.531609 4.539906 17 6 0 0.076978 8.365151 4.097090 18 6 0 0.271854 9.797741 4.214298 19 6 0 1.548571 10.216221 4.189071 20 6 0 2.585772 9.405064 4.366250 21 6 0 3.014536 7.630055 6.283712 22 6 0 2.263964 6.939207 7.351956 23 6 0 1.049625 5.495463 8.874053 24 6 0 1.314164 6.747658 9.348833 25 6 0 0.937960 7.291315 10.666855 26 6 0 0.268646 6.512013 11.616523 27 6 0 -0.078763 7.037718 12.848040 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910822 9.151733 12.213451 30 6 0 1.253435 8.616106 10.983761 31 6 0 -0.115853 8.912707 14.429323 32 1 0 4.496776 5.456324 0.509066 33 1 0 5.909599 8.892050 2.388615 34 1 0 0.829912 6.474747 4.644883 35 1 0 -0.578248 10.415017 4.498048 36 1 0 3.615482 8.436275 6.690833 37 1 0 0.527471 4.685068 9.359730 38 1 0 0.014746 5.481125 11.398204 39 1 0 -0.597041 6.426382 13.577620 40 1 0 1.158850 10.179878 12.450673 41 1 0 1.771679 9.219626 10.249438 42 1 0 5.255223 8.280360 4.805182 43 1 0 5.586402 6.550804 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967672 5.278153 0.000000 4 O 2.844515 4.940492 4.201233 0.000000 5 H 3.741707 5.163769 4.307101 0.981322 0.000000 6 N 7.591467 7.083805 4.047281 4.790694 4.066484 7 N 5.582217 6.116284 4.041876 2.738452 1.906965 8 N 5.633754 6.232455 2.971642 2.935216 2.479349 9 N 2.563262 5.673820 5.372872 4.200643 5.166707 10 N 9.355936 11.814229 12.314208 11.745541 12.724673 11 C 6.831495 6.636548 4.507079 3.998207 3.126586 12 C 6.899400 6.813563 2.997366 4.226102 3.719366 13 C 4.677095 6.147578 2.760001 2.414343 2.473606 14 C 3.359430 4.913991 2.964414 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484207 2.965995 16 C 3.605583 2.336963 3.596614 2.815970 3.210457 17 C 4.713314 1.342804 3.982363 4.138367 4.429031 18 C 5.633793 2.404866 3.561727 5.052713 5.373252 19 C 5.819262 3.570680 2.342941 4.847870 5.134021 20 C 5.125003 4.060428 1.354730 3.792968 4.076245 21 C 2.870411 4.867714 3.269058 2.402089 3.218727 22 C 1.744267 5.041733 4.696191 2.907209 3.875395 23 C 1.715764 6.063076 7.087735 4.512094 5.438745 24 C 2.544561 6.213681 6.692859 4.943295 5.918781 25 C 3.990885 7.240342 7.745838 6.397005 7.375183 26 C 4.709671 8.104264 9.079965 7.369861 8.334250 27 C 6.083392 9.192965 10.122845 8.699842 9.670898 28 C 6.771022 9.507804 10.014751 9.167003 10.146344 29 C 6.299686 8.789722 8.827921 8.412773 9.382865 30 C 4.983863 7.644921 7.616169 7.029392 7.998895 31 C 8.201207 10.768177 11.271588 10.593330 11.572607 32 H 7.345229 6.948465 5.483672 4.581203 3.629062 33 H 7.405469 7.246325 2.706443 4.916227 4.563252 34 H 3.021470 2.588092 4.470587 2.445986 2.848055 35 H 6.255876 2.677679 4.492537 6.023236 6.394750 36 H 3.736156 5.610530 3.078912 3.329037 4.064698 37 H 2.446090 6.671964 8.121897 5.281451 6.152278 38 H 4.435974 8.097957 9.415695 7.231901 8.163730 39 H 6.781259 9.945408 11.136421 9.495871 10.454262 40 H 7.123350 9.275192 8.969574 9.025113 9.977520 41 H 4.914456 7.234786 6.692233 6.572834 7.515213 42 H 5.277486 6.488758 2.223840 3.351403 3.508831 43 H 4.675124 6.978203 3.801613 2.605728 2.691901 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205874 6.633341 6.149486 0.000000 10 N 15.708906 14.235972 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206046 14.606469 13 C 3.609249 2.432408 1.453180 4.884058 12.306692 14 C 4.483702 2.896940 2.443662 3.775375 11.367020 15 C 4.978691 3.819161 3.322577 3.615664 10.989507 16 C 5.603189 4.324042 4.244563 4.046870 11.163288 17 C 6.212236 5.294753 5.184985 4.846568 11.415189 18 C 6.498105 5.967661 5.559056 5.113913 11.273836 19 C 5.737182 5.444189 4.775524 5.062398 11.470374 20 C 4.826481 4.347803 3.566402 4.539215 11.488870 21 C 5.803494 4.364700 3.775942 2.407843 9.942343 22 C 7.095586 5.405858 5.046439 1.298653 8.870163 23 C 9.185318 7.243987 7.167335 2.302057 7.769845 24 C 9.314495 7.569926 7.250391 1.377245 6.861856 25 C 10.647097 8.982381 8.576080 2.457541 5.387464 26 C 11.821627 10.041740 9.746745 3.742255 4.826925 27 C 13.057444 11.341457 10.977530 4.877228 3.506011 28 C 13.241541 11.693432 11.178498 5.071667 2.591397 29 C 12.211887 10.805459 10.181032 4.217659 3.507820 30 C 10.884077 9.434171 8.843578 2.833514 4.829293 31 C 14.601720 13.098212 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349021 14.522945 34 H 5.892752 4.291828 4.494391 4.141989 11.258994 35 H 7.542629 7.051212 6.639945 5.535683 11.013615 36 H 6.064792 4.910209 4.056507 2.556916 9.689379 37 H 10.036753 8.013099 8.054162 3.344692 7.737967 38 H 11.858783 9.955410 9.802881 4.102065 5.627721 39 H 13.965197 12.178884 11.884073 5.842890 3.486026 40 H 12.533810 11.280693 10.550621 4.846733 3.489228 41 H 10.109245 8.807020 8.109476 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951240 12.111542 43 H 4.152068 2.772474 2.082458 5.053927 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610951 1.516145 0.000000 15 C 4.744128 4.148305 2.689487 1.559412 0.000000 16 C 5.148379 5.061352 3.900196 2.590411 1.483026 17 C 5.898660 5.761654 4.990704 3.821323 2.454547 18 C 6.479622 5.908809 5.304311 4.364641 2.818376 19 C 5.932116 4.986493 4.493243 3.867052 2.425011 20 C 4.977464 3.930402 3.169660 2.667489 1.472953 21 C 5.512548 4.808290 2.595596 1.470846 1.576710 22 C 6.628149 6.180992 3.869494 2.619200 2.688720 23 C 8.499790 8.397627 6.063997 4.791333 4.901584 24 C 8.811843 8.385921 6.018479 4.834575 4.749233 25 C 10.215346 9.658312 7.290813 6.184999 5.984881 26 C 11.294862 10.883489 8.486377 7.339918 7.198776 27 C 12.588240 12.073652 9.681886 8.584751 8.372975 28 C 12.909455 12.179302 9.844642 8.843415 8.523552 29 C 11.984572 11.104835 8.841251 7.917957 7.532622 30 C 10.620209 9.802113 7.517131 6.550543 6.205286 31 C 14.306908 13.514998 11.200006 10.235878 9.880308 32 H 1.080490 3.134472 4.463573 4.897947 5.530133 33 H 3.148472 1.079844 2.882887 4.049544 4.422053 34 H 5.199249 5.469864 4.173249 2.767722 2.221494 35 H 7.546482 6.960204 6.336214 5.359806 3.803002 36 H 5.990078 4.919441 2.755288 2.180298 2.208190 37 H 9.263029 9.314734 7.004035 5.731561 5.879561 38 H 11.217590 11.002634 8.605303 7.405462 7.369515 39 H 13.435918 13.014552 10.605654 9.483117 9.308600 40 H 12.417390 11.380482 9.210871 8.390238 7.932174 41 H 9.948690 8.986628 6.786925 5.913916 5.502141 42 H 4.146703 2.668396 1.085569 2.172793 2.893178 43 H 3.889200 3.185377 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735095 4.062468 3.636596 2.647859 22 C 3.126239 4.172574 4.688776 4.610254 3.885672 23 C 4.788631 5.656901 6.389667 6.669599 6.161576 24 C 4.880502 5.632736 6.062414 6.221657 5.788344 25 C 6.132399 6.712394 6.954233 7.133695 6.846959 26 C 7.190453 7.746789 8.098701 8.398000 8.142805 27 C 8.396752 8.852427 9.070952 9.366368 9.200263 28 C 8.689680 9.057743 9.053351 9.246473 9.153800 29 C 7.843664 8.196909 8.050593 8.119761 8.027963 30 C 6.538188 6.990942 6.941570 6.986793 6.796251 31 C 10.051283 10.348529 10.260621 10.456205 10.431042 32 H 5.705342 6.392950 7.101170 6.700072 5.841434 33 H 5.500749 6.100490 5.994795 4.900370 3.901544 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701235 2.720761 37 H 5.620431 6.437495 7.258115 7.640158 7.172852 38 H 7.230349 7.850334 8.384974 8.760442 8.453156 39 H 9.249834 9.700184 9.989636 10.349463 10.190789 40 H 8.343222 8.616614 8.292808 8.270869 8.245868 41 H 5.999461 6.438442 6.245527 6.145814 5.942141 42 H 4.296113 5.227122 5.242667 4.226868 2.929776 43 H 4.684979 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349118 9.047508 9.483567 10.918473 33 H 5.014559 6.460573 8.787323 8.611682 9.788197 34 H 2.965312 3.098462 4.346625 4.736678 6.078043 35 H 4.883924 5.320171 6.782433 6.368741 7.078883 36 H 1.084839 2.122475 4.471963 3.900315 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206922 7.346848 43 H 3.051763 4.063337 6.029629 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654240 12.787014 11.411517 33 H 11.074259 12.194203 12.177209 11.026450 9.779189 34 H 6.994296 8.272509 8.735494 8.028450 6.704190 35 H 8.162313 9.020975 8.932702 7.958684 6.975357 36 H 6.258316 7.315368 7.290563 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738334 8.632239 7.368980 43 H 8.453561 9.654840 9.879104 8.944837 7.635897 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464217 4.163290 0.000000 34 H 10.127852 5.620326 6.061132 0.000000 35 H 10.054898 8.139809 6.990086 4.186909 0.000000 36 H 8.604306 6.918890 4.896915 3.974029 5.129435 37 H 6.632313 9.730595 9.760248 5.052148 7.595451 38 H 4.580447 11.775506 11.294086 6.874527 8.503357 39 H 2.671845 14.059697 13.176104 9.046121 9.917065 40 H 2.673134 13.268598 11.201478 8.646765 8.143527 41 H 4.596565 10.791824 8.889445 6.311286 6.326895 42 H 11.039584 5.196829 2.577240 4.782187 6.219363 43 H 11.231946 4.791808 3.555725 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287525 4.948721 2.478523 42 H 2.503745 7.484763 8.875035 10.707096 8.879300 43 H 3.185550 6.905734 8.517545 10.538174 9.360280 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982773 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987878372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000012 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3219 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000868 0.000000154 -0.000000371 2 9 0.000000406 0.000001466 -0.000000215 3 9 0.000000978 -0.000000267 0.000000289 4 8 -0.000000434 -0.000000217 -0.000000079 5 1 -0.000000541 -0.000000049 -0.000000087 6 7 0.000000638 -0.000000588 0.000000437 7 7 -0.000000602 -0.000000530 0.000000037 8 7 0.000000151 -0.000000646 -0.000000011 9 7 -0.000000238 -0.000000118 -0.000000147 10 7 -0.000000092 -0.000000060 -0.000000227 11 6 0.000000064 -0.000000030 0.000000041 12 6 0.000000690 -0.000000665 0.000000116 13 6 0.000000112 -0.000000688 0.000000470 14 6 -0.000000087 -0.000000559 0.000000079 15 6 0.000000467 0.000000191 0.000000279 16 6 -0.000000031 0.000000578 -0.000000236 17 6 0.000000543 0.000001210 -0.000000140 18 6 0.000001092 0.000000970 0.000000053 19 6 0.000000899 0.000000404 0.000000275 20 6 0.000000964 0.000000356 0.000000158 21 6 0.000000135 -0.000000249 0.000000194 22 6 -0.000000298 -0.000000071 -0.000000008 23 6 -0.000000798 0.000000171 -0.000000245 24 6 -0.000000501 0.000000121 -0.000000244 25 6 -0.000000411 0.000000090 -0.000000122 26 6 -0.000000800 0.000000164 -0.000000236 27 6 -0.000000669 0.000000290 -0.000000189 28 6 -0.000000309 0.000000045 -0.000000011 29 6 -0.000000010 -0.000000143 0.000000171 30 6 -0.000000000 -0.000000139 0.000000009 31 6 -0.000000183 0.000000001 -0.000000064 32 1 -0.000000238 -0.000000143 -0.000000002 33 1 0.000000887 -0.000000928 0.000000470 34 1 -0.000000183 0.000000630 -0.000000235 35 1 0.000001273 0.000001184 0.000000056 36 1 0.000000343 -0.000000488 0.000000199 37 1 -0.000001227 0.000000276 -0.000000451 38 1 -0.000001098 0.000000255 -0.000000411 39 1 -0.000000952 0.000000270 -0.000000381 40 1 0.000000388 -0.000000243 0.000000147 41 1 0.000000253 -0.000000201 0.000000109 42 1 0.000000427 -0.000000786 0.000000333 43 1 -0.000000141 -0.000001021 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000493 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 0.000000109 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= -2.59D-11 DEPred=-1.86D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00179 0.00290 0.00732 0.01127 Eigenvalues --- 0.01301 0.01468 0.01579 0.01621 0.01811 Eigenvalues --- 0.01886 0.01913 0.01997 0.02097 0.02111 Eigenvalues --- 0.02117 0.02143 0.02171 0.02186 0.02207 Eigenvalues --- 0.02224 0.02233 0.02246 0.02273 0.02379 Eigenvalues --- 0.02500 0.02545 0.02568 0.02575 0.02617 Eigenvalues --- 0.02844 0.03722 0.04535 0.05220 0.05688 Eigenvalues --- 0.05785 0.05866 0.06470 0.06671 0.07466 Eigenvalues --- 0.08111 0.08268 0.09236 0.09976 0.11713 Eigenvalues --- 0.12970 0.14554 0.15660 0.15853 0.15983 Eigenvalues --- 0.15996 0.16001 0.16005 0.16026 0.16065 Eigenvalues --- 0.16674 0.17804 0.18566 0.19123 0.20987 Eigenvalues --- 0.21662 0.22276 0.22758 0.22878 0.23718 Eigenvalues --- 0.23891 0.24183 0.24241 0.24406 0.24996 Eigenvalues --- 0.25070 0.25761 0.25888 0.26229 0.27000 Eigenvalues --- 0.29170 0.29902 0.30528 0.31803 0.32450 Eigenvalues --- 0.33247 0.34101 0.34360 0.34862 0.35018 Eigenvalues --- 0.35099 0.35293 0.35362 0.35414 0.35466 Eigenvalues --- 0.35477 0.35623 0.35639 0.35705 0.35859 Eigenvalues --- 0.35998 0.36238 0.36460 0.40115 0.41078 Eigenvalues --- 0.42471 0.42772 0.44104 0.46019 0.46153 Eigenvalues --- 0.46934 0.47687 0.48341 0.48804 0.49586 Eigenvalues --- 0.50182 0.51288 0.51696 0.52482 0.53144 Eigenvalues --- 0.54422 0.56419 0.56778 0.58670 0.60420 Eigenvalues --- 0.64953 0.66978 1.34919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.53475495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30549 0.69451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49363 R9 2.56076 0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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=-6.534390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295343 7.292384 2 9 0 -1.137258 7.903305 3.757345 3 9 0 3.818461 9.714435 3.897121 4 8 0 3.133858 5.686784 4.876760 5 1 0 3.390437 5.429204 3.965270 6 7 0 5.357703 7.367968 0.980741 7 7 0 4.538663 5.974600 2.543782 8 7 0 5.011177 7.105341 3.122089 9 7 0 2.005104 7.550182 8.468288 10 7 0 -0.404189 9.354718 15.459115 11 6 0 4.766598 6.183701 1.261110 12 6 0 5.489165 7.921420 2.171407 13 6 0 4.924872 7.275088 4.562738 14 6 0 3.516370 7.001176 5.052423 15 6 0 2.372903 8.051389 4.906473 16 6 0 1.033187 7.531617 4.539913 17 6 0 0.076981 8.365165 4.097100 18 6 0 0.271864 9.797754 4.214310 19 6 0 1.548585 10.216225 4.189079 20 6 0 2.585782 9.405063 4.366252 21 6 0 3.014540 7.630050 6.283713 22 6 0 2.263965 6.939204 7.351956 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314165 6.747656 9.348833 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268683 6.511999 11.616539 27 6 0 -0.078730 7.037706 12.848054 28 6 0 0.241585 8.363920 13.153332 29 6 0 0.910777 9.151747 12.213430 30 6 0 1.253394 8.616119 10.983743 31 6 0 -0.115865 8.912710 14.429317 32 1 0 4.496745 5.456346 0.509051 33 1 0 5.909648 8.892024 2.388627 34 1 0 0.829906 6.474756 4.644890 35 1 0 -0.578233 10.415035 4.498064 36 1 0 3.615492 8.436265 6.690835 37 1 0 0.527472 4.685066 9.359731 38 1 0 0.014819 5.481099 11.398234 39 1 0 -0.596978 6.426359 13.577646 40 1 0 1.158772 10.179902 12.450639 41 1 0 1.771610 9.219648 10.249408 42 1 0 5.255227 8.280347 4.805182 43 1 0 5.586398 6.550788 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163761 4.307094 0.981322 0.000000 6 N 7.591475 7.083829 4.047277 4.790702 4.066492 7 N 5.582213 6.116267 4.041855 2.738449 1.906964 8 N 5.633753 6.232459 2.971635 2.935217 2.479353 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814204 12.314214 11.745542 12.724673 11 C 6.831498 6.636546 4.507061 3.998211 3.126591 12 C 6.899407 6.813590 2.997373 4.226109 3.719374 13 C 4.677091 6.147579 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964415 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965989 16 C 3.605587 2.336963 3.596613 2.815971 3.210449 17 C 4.713319 1.342805 3.982361 4.138368 4.429022 18 C 5.633798 2.404866 3.561727 5.052714 5.373243 19 C 5.819266 3.570679 2.342941 4.847869 5.134013 20 C 5.125007 4.060428 1.354730 3.792968 4.076238 21 C 2.870410 4.867713 3.269063 2.402090 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063077 7.087740 4.512093 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918781 25 C 3.990885 7.240330 7.745844 6.397006 7.375183 26 C 4.709670 8.104278 9.079974 7.369859 8.334248 27 C 6.083391 9.192971 10.122854 8.699841 9.670896 28 C 6.771021 9.507783 10.014758 9.167003 10.146344 29 C 6.299686 8.789678 8.827924 8.412776 9.382867 30 C 4.983863 7.644877 7.616172 7.029395 7.998896 31 C 8.201207 10.768153 11.271595 10.593331 11.572608 32 H 7.345232 6.948454 5.483650 4.581205 3.629064 33 H 7.405478 7.246368 2.706470 4.916237 4.563262 34 H 3.021473 2.588092 4.470586 2.445988 2.848048 35 H 6.255882 2.677679 4.492537 6.023237 6.394742 36 H 3.736155 5.610530 3.078921 3.329037 4.064698 37 H 2.446090 6.671965 8.121901 5.281451 6.152277 38 H 4.435974 8.097996 9.415707 7.231897 8.163727 39 H 6.781258 9.945430 11.136432 9.495869 10.454260 40 H 7.123350 9.275129 8.969575 9.025116 9.977522 41 H 4.914456 7.234719 6.692232 6.572838 7.515215 42 H 5.277482 6.488758 2.223843 3.351403 3.508834 43 H 4.675119 6.978204 3.801614 2.605728 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633336 6.149487 0.000000 10 N 15.708911 14.235969 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483709 2.896934 2.443663 3.775375 11.367021 15 C 4.978702 3.819147 3.322577 3.615661 10.989502 16 C 5.603207 4.324027 4.244565 4.046863 11.163276 17 C 6.212257 5.294735 5.184987 4.846559 11.415170 18 C 6.498122 5.967642 5.559057 5.113905 11.273818 19 C 5.737194 5.444168 4.775522 5.062393 11.470363 20 C 4.826488 4.347784 3.566399 4.539214 11.488867 21 C 5.803500 4.364694 3.775942 2.407843 9.942344 22 C 7.095593 5.405854 5.046439 1.298653 8.870162 23 C 9.185325 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041735 9.746742 3.742255 4.826925 27 C 13.057450 11.341452 10.977528 4.877228 3.506011 28 C 13.241547 11.693430 11.178500 5.071668 2.591397 29 C 12.211893 10.805458 10.181038 4.217660 3.507820 30 C 10.884084 9.434170 8.843584 2.833515 4.829292 31 C 14.601725 13.098209 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208666 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892772 4.291817 4.494394 4.141981 11.258980 35 H 7.542647 7.051192 6.639945 5.535674 11.013592 36 H 6.064794 4.910203 4.056506 2.556918 9.689382 37 H 10.036761 8.013097 8.054162 3.344692 7.737967 38 H 11.858788 9.955403 9.802874 4.102064 5.627721 39 H 13.965202 12.178878 11.884069 5.842889 3.486026 40 H 12.533816 11.280694 10.550630 4.846734 3.489227 41 H 10.109252 8.807020 8.109486 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152065 2.772485 2.082460 5.053930 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610959 1.516145 0.000000 15 C 4.744124 4.148321 2.689487 1.559412 0.000000 16 C 5.148377 5.061374 3.900197 2.590412 1.483027 17 C 5.898656 5.761679 4.990705 3.821323 2.454547 18 C 6.479614 5.908833 5.304312 4.364642 2.818377 19 C 5.932105 4.986512 4.493242 3.867051 2.425010 20 C 4.977453 3.930416 3.169659 2.667489 1.472953 21 C 5.512546 4.808297 2.595595 1.470846 1.576709 22 C 6.628149 6.180999 3.869493 2.619200 2.688719 23 C 8.499792 8.397634 6.063995 4.791332 4.901585 24 C 8.811844 8.385928 6.018479 4.834575 4.749232 25 C 10.215347 9.658319 7.290814 6.184999 5.984878 26 C 11.294863 10.883492 8.486371 7.339916 7.198780 27 C 12.588240 12.073657 9.681881 8.584750 8.372978 28 C 12.909456 12.179309 9.844645 8.843416 8.523548 29 C 11.984572 11.104844 8.841261 7.917960 7.532611 30 C 10.620210 9.802123 7.517141 6.550546 6.205274 31 C 14.306908 13.515006 11.200010 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897945 5.530124 33 H 3.148471 1.079844 2.882886 4.049556 4.422080 34 H 5.199252 5.469885 4.173251 2.767723 2.221494 35 H 7.546475 6.960227 6.336214 5.359806 3.803002 36 H 5.990075 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004033 5.731560 5.879562 38 H 11.217591 11.002635 8.605290 7.405458 7.369526 39 H 13.435918 13.014554 10.605646 9.483115 9.308606 40 H 12.417391 11.380494 9.210886 8.390242 7.932157 41 H 9.948690 8.986641 6.786943 5.913921 5.502121 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889205 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735094 4.062468 3.636595 2.647860 22 C 3.126237 4.172571 4.688774 4.610253 3.885674 23 C 4.788632 5.656902 6.389670 6.669601 6.161579 24 C 4.880498 5.632731 6.062410 6.221654 5.788345 25 C 6.132392 6.712385 6.954226 7.133691 6.846959 26 C 7.190461 7.746801 8.098716 8.398011 8.142814 27 C 8.396756 8.852434 9.070960 9.366375 9.200270 28 C 8.689669 9.057728 9.053338 9.246465 9.153798 29 C 7.843639 8.196874 8.050557 8.119737 8.027952 30 C 6.538163 6.990906 6.941533 6.986768 6.796240 31 C 10.051271 10.348512 10.260605 10.456195 10.431040 32 H 5.705334 6.392937 7.101154 6.700053 5.841417 33 H 5.500783 6.100531 5.994837 4.900410 3.901576 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701236 2.720764 37 H 5.620432 6.437496 7.258119 7.640160 7.172855 38 H 7.230372 7.850367 8.385008 8.760467 8.453172 39 H 9.249846 9.700203 9.989658 10.349479 10.190801 40 H 8.343187 8.616563 8.292754 8.270831 8.245850 41 H 5.999421 6.438385 6.245467 6.145770 5.942119 42 H 4.296112 5.227122 5.242667 4.226867 2.929775 43 H 4.684980 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349117 9.047509 9.483567 10.918472 33 H 5.014571 6.460585 8.787333 8.611693 9.788208 34 H 2.965311 3.098458 4.346623 4.736672 6.078034 35 H 4.883923 5.320168 6.782437 6.368736 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787011 11.411514 33 H 11.074266 12.194211 12.177221 11.026466 9.779205 34 H 6.994301 8.272511 8.735482 8.028426 6.704165 35 H 8.162331 9.020986 8.932684 7.958638 6.975312 36 H 6.258314 7.315367 7.290566 6.190837 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624804 9.730521 9.738336 8.632249 7.368990 43 H 8.453551 9.654833 9.879110 8.944854 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127839 5.620322 6.061162 0.000000 35 H 10.054877 8.139793 6.990128 4.186910 0.000000 36 H 8.604309 6.918885 4.896924 3.974028 5.129435 37 H 6.632312 9.730598 9.760257 5.052147 7.595455 38 H 4.580447 11.775508 11.294089 6.874546 8.503398 39 H 2.671845 14.059698 13.176109 9.046131 9.917091 40 H 2.673134 13.268593 11.201497 8.646733 8.143459 41 H 4.596565 10.791819 8.889465 6.311249 6.326821 42 H 11.039587 5.196828 2.577238 4.782187 6.219362 43 H 11.231953 4.791815 3.555711 4.773910 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500084 6.336046 4.949236 4.294403 0.000000 41 H 4.083753 4.785587 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875021 10.707086 8.879316 43 H 3.185548 6.905731 8.517523 10.538160 9.360307 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982804 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989070307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000016 0.000012 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2257 2136. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000871 0.000000034 -0.000000259 2 9 0.000000290 0.000001435 -0.000000279 3 9 0.000000961 -0.000000277 0.000000373 4 8 -0.000000476 -0.000000201 -0.000000319 5 1 -0.000000518 -0.000000098 0.000000077 6 7 0.000000454 -0.000000504 0.000000037 7 7 -0.000000077 -0.000000256 0.000000003 8 7 0.000000131 -0.000000621 0.000000239 9 7 -0.000000180 -0.000000074 0.000000055 10 7 -0.000000112 -0.000000034 -0.000000065 11 6 -0.000000070 -0.000000469 0.000000166 12 6 0.000000493 -0.000000707 0.000000560 13 6 0.000000075 -0.000000717 0.000000136 14 6 -0.000000110 -0.000000064 0.000000079 15 6 0.000000360 0.000000027 -0.000000134 16 6 0.000000176 0.000000730 -0.000000082 17 6 0.000000631 0.000001010 -0.000000069 18 6 0.000000994 0.000000884 0.000000094 19 6 0.000001185 0.000000715 0.000000140 20 6 0.000000917 -0.000000005 0.000000329 21 6 0.000000152 -0.000000308 0.000000192 22 6 -0.000000282 -0.000000074 -0.000000086 23 6 -0.000000850 0.000000251 -0.000000392 24 6 -0.000000507 0.000000036 -0.000000151 25 6 -0.000000417 0.000000080 -0.000000140 26 6 -0.000000765 0.000000163 -0.000000356 27 6 -0.000000736 0.000000287 -0.000000145 28 6 -0.000000309 -0.000000011 0.000000000 29 6 0.000000071 -0.000000070 0.000000167 30 6 -0.000000016 -0.000000205 -0.000000001 31 6 -0.000000173 0.000000021 -0.000000184 32 1 -0.000000178 -0.000000146 -0.000000043 33 1 0.000000843 -0.000000791 0.000000483 34 1 -0.000000187 0.000000696 -0.000000260 35 1 0.000001213 0.000001215 0.000000067 36 1 0.000000319 -0.000000468 0.000000221 37 1 -0.000001239 0.000000312 -0.000000457 38 1 -0.000001153 0.000000286 -0.000000417 39 1 -0.000000996 0.000000281 -0.000000393 40 1 0.000000435 -0.000000264 0.000000173 41 1 0.000000303 -0.000000209 0.000000124 42 1 0.000000423 -0.000000876 0.000000362 43 1 -0.000000202 -0.000001012 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000487 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 0.000000042 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 3.18D-12 DEPred=-6.53D-11 R=-4.87D-02 Trust test=-4.87D-02 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00174 0.00368 0.00742 0.01122 Eigenvalues --- 0.01324 0.01453 0.01583 0.01671 0.01810 Eigenvalues --- 0.01888 0.01921 0.01979 0.02094 0.02103 Eigenvalues --- 0.02118 0.02156 0.02171 0.02196 0.02207 Eigenvalues --- 0.02225 0.02233 0.02245 0.02276 0.02388 Eigenvalues --- 0.02504 0.02539 0.02572 0.02583 0.02617 Eigenvalues --- 0.02820 0.03788 0.04412 0.05015 0.05690 Eigenvalues --- 0.05795 0.05869 0.06527 0.06637 0.07449 Eigenvalues --- 0.08281 0.08400 0.09154 0.10022 0.12065 Eigenvalues --- 0.12880 0.13170 0.15797 0.15845 0.15986 Eigenvalues --- 0.15992 0.16001 0.16002 0.16012 0.16063 Eigenvalues --- 0.16666 0.17872 0.18551 0.19086 0.21048 Eigenvalues --- 0.21915 0.22367 0.22574 0.22881 0.23748 Eigenvalues --- 0.23804 0.24179 0.24275 0.24474 0.24954 Eigenvalues --- 0.25002 0.25291 0.25882 0.26275 0.27518 Eigenvalues --- 0.28636 0.29881 0.30645 0.31802 0.32377 Eigenvalues --- 0.33285 0.34051 0.34349 0.34984 0.34999 Eigenvalues --- 0.35201 0.35310 0.35357 0.35423 0.35452 Eigenvalues --- 0.35477 0.35625 0.35634 0.35713 0.35863 Eigenvalues --- 0.35997 0.36233 0.36555 0.40515 0.41042 Eigenvalues --- 0.42520 0.42769 0.44509 0.46030 0.46170 Eigenvalues --- 0.46835 0.47656 0.48414 0.48686 0.49234 Eigenvalues --- 0.49739 0.51261 0.51770 0.52557 0.53422 Eigenvalues --- 0.54446 0.56319 0.57062 0.58700 0.60613 Eigenvalues --- 0.64957 0.67205 1.30880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.38617912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74904 0.25096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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-0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.908145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683767 5.295341 7.292388 2 9 0 -1.137264 7.903286 3.757356 3 9 0 3.818447 9.714434 3.897109 4 8 0 3.133865 5.686783 4.876763 5 1 0 3.390438 5.429205 3.965272 6 7 0 5.357716 7.367971 0.980741 7 7 0 4.538654 5.974611 2.543777 8 7 0 5.011176 7.105348 3.122087 9 7 0 2.005104 7.550184 8.468286 10 7 0 -0.404189 9.354722 15.459113 11 6 0 4.766597 6.183711 1.261107 12 6 0 5.489177 7.921421 2.171408 13 6 0 4.924871 7.275095 4.562736 14 6 0 3.516372 7.001177 5.052423 15 6 0 2.372901 8.051384 4.906472 16 6 0 1.033186 7.531607 4.539914 17 6 0 0.076974 8.365152 4.097107 18 6 0 0.271852 9.797741 4.214317 19 6 0 1.548571 10.216217 4.189081 20 6 0 2.585773 9.405059 4.366249 21 6 0 3.014541 7.630051 6.283712 22 6 0 2.263968 6.939203 7.351956 23 6 0 1.049638 5.495457 8.874058 24 6 0 1.314169 6.747657 9.348833 25 6 0 0.937960 7.291316 10.666854 26 6 0 0.268656 6.512010 11.616526 27 6 0 -0.078758 7.037718 12.848041 28 6 0 0.241585 8.363923 13.153331 29 6 0 0.910804 9.151740 12.213441 30 6 0 1.253421 8.616112 10.983753 31 6 0 -0.115866 8.912713 14.429315 32 1 0 4.496740 5.456359 0.509046 33 1 0 5.909670 8.892021 2.388630 34 1 0 0.829910 6.474745 4.644889 35 1 0 -0.578245 10.415019 4.498077 36 1 0 3.615489 8.436270 6.690832 37 1 0 0.527489 4.685060 9.359737 38 1 0 0.014767 5.481119 11.398212 39 1 0 -0.597028 6.426379 13.577624 40 1 0 1.158821 10.179889 12.450658 41 1 0 1.771658 9.219634 10.249427 42 1 0 5.255221 8.280356 4.805178 43 1 0 5.586402 6.550799 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967677 5.278149 0.000000 4 O 2.844513 4.940496 4.201232 0.000000 5 H 3.741704 5.163757 4.307091 0.981322 0.000000 6 N 7.591481 7.083849 4.047276 4.790709 4.066500 7 N 5.582212 6.116257 4.041841 2.738448 1.906965 8 N 5.633754 6.232462 2.971632 2.935219 2.479356 9 N 2.563262 5.673802 5.372881 4.200643 5.166705 10 N 9.355936 11.814194 12.314219 11.745541 12.724671 11 C 6.831500 6.636548 4.507051 3.998215 3.126596 12 C 6.899412 6.813610 2.997379 4.226115 3.719381 13 C 4.677091 6.147581 2.760002 2.414343 2.473613 14 C 3.359429 4.913993 2.964416 1.380145 1.915425 15 C 3.709889 3.696438 2.423665 2.484208 2.965984 16 C 3.605586 2.336963 3.596612 2.815972 3.210443 17 C 4.713315 1.342805 3.982359 4.138370 4.429018 18 C 5.633793 2.404867 3.561726 5.052715 5.373240 19 C 5.819262 3.570679 2.342941 4.847869 5.134009 20 C 5.125006 4.060428 1.354729 3.792968 4.076234 21 C 2.870410 4.867711 3.269066 2.402089 3.218724 22 C 1.744267 5.041725 4.696199 2.907209 3.875392 23 C 1.715764 6.063070 7.087742 4.512092 5.438742 24 C 2.544561 6.213664 6.692868 4.943295 5.918779 25 C 3.990885 7.240319 7.745847 6.397005 7.375182 26 C 4.709671 8.104247 9.079974 7.369860 8.334248 27 C 6.083392 9.192943 10.122855 8.699842 9.670896 28 C 6.771022 9.507774 10.014762 9.167003 10.146343 29 C 6.299686 8.789687 8.827932 8.412774 9.382864 30 C 4.983863 7.644888 7.616180 7.029393 7.998893 31 C 8.201207 10.768144 11.271599 10.593330 11.572606 32 H 7.345234 6.948450 5.483636 4.581209 3.629068 33 H 7.405485 7.246398 2.706490 4.916244 4.563269 34 H 3.021475 2.588092 4.470584 2.445988 2.848040 35 H 6.255875 2.677681 4.492536 6.023237 6.394737 36 H 3.736155 5.610527 3.078926 3.329037 4.064698 37 H 2.446090 6.671960 8.121903 5.281449 6.152275 38 H 4.435974 8.097947 9.415704 7.231899 8.163728 39 H 6.781258 9.945390 11.136431 9.495870 10.454260 40 H 7.123350 9.275151 8.969585 9.025114 9.977519 41 H 4.914456 7.234749 6.692243 6.572835 7.515212 42 H 5.277482 6.488758 2.223846 3.351403 3.508835 43 H 4.675120 6.978206 3.801616 2.605729 2.691915 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633334 6.149487 0.000000 10 N 15.708914 14.235966 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206057 14.606478 13 C 3.609248 2.432410 1.453181 4.884059 12.306695 14 C 4.483713 2.896930 2.443663 3.775375 11.367021 15 C 4.978709 3.819136 3.322576 3.615660 10.989502 16 C 5.603218 4.324015 4.244566 4.046860 11.163274 17 C 6.212273 5.294724 5.184989 4.846552 11.415163 18 C 6.498139 5.967631 5.559059 5.113896 11.273807 19 C 5.737207 5.444157 4.775523 5.062386 11.470355 20 C 4.826495 4.347772 3.566397 4.539213 11.488866 21 C 5.803504 4.364689 3.775942 2.407843 9.942343 22 C 7.095598 5.405851 5.046439 1.298653 8.870162 23 C 9.185331 7.243982 7.167336 2.302057 7.769844 24 C 9.314507 7.569920 7.250392 1.377245 6.861855 25 C 10.647108 8.982376 8.576082 2.457541 5.387463 26 C 11.821638 10.041736 9.746745 3.742255 4.826924 27 C 13.057455 11.341452 10.977531 4.877228 3.506010 28 C 13.241551 11.693427 11.178500 5.071668 2.591397 29 C 12.211896 10.805454 10.181035 4.217660 3.507819 30 C 10.884087 9.434165 8.843581 2.833514 4.829292 31 C 14.601729 13.098207 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598945 16.208665 33 H 2.146982 3.227234 2.130130 7.349040 14.522962 34 H 5.892780 4.291804 4.494393 4.141982 11.258983 35 H 7.542665 7.051182 6.639947 5.535660 11.013575 36 H 6.064797 4.910200 4.056506 2.556918 9.689382 37 H 10.036767 8.013095 8.054162 3.344692 7.737968 38 H 11.858795 9.955406 9.802881 4.102065 5.627721 39 H 13.965208 12.178879 11.884074 5.842890 3.486026 40 H 12.533818 11.280687 10.550624 4.846733 3.489227 41 H 10.109254 8.807013 8.109480 2.452350 5.647423 42 H 3.933100 3.308151 2.067124 4.951240 12.111544 43 H 4.152062 2.772492 2.082460 5.053932 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540596 0.000000 14 C 4.074972 3.610964 1.516145 0.000000 15 C 4.744120 4.148330 2.689486 1.559411 0.000000 16 C 5.148375 5.061387 3.900197 2.590412 1.483027 17 C 5.898656 5.761697 4.990706 3.821323 2.454547 18 C 6.479614 5.908852 5.304312 4.364642 2.818376 19 C 5.932102 4.986529 4.493242 3.867051 2.425010 20 C 4.977448 3.930428 3.169659 2.667489 1.472954 21 C 5.512546 4.808302 2.595595 1.470846 1.576710 22 C 6.628150 6.181004 3.869493 2.619200 2.688718 23 C 8.499794 8.397638 6.063995 4.791332 4.901584 24 C 8.811845 8.385932 6.018479 4.834575 4.749231 25 C 10.215347 9.658323 7.290814 6.184999 5.984877 26 C 11.294865 10.883498 8.486377 7.339918 7.198774 27 C 12.588242 12.073662 9.681886 8.584751 8.372972 28 C 12.909456 12.179313 9.844645 8.843416 8.523548 29 C 11.984571 11.104846 8.841256 7.917959 7.532616 30 C 10.620209 9.802124 7.517136 6.550544 6.205280 31 C 14.306908 13.515008 11.200009 10.235879 9.880303 32 H 1.080490 3.134472 4.463575 4.897944 5.530118 33 H 3.148471 1.079844 2.882884 4.049563 4.422096 34 H 5.199249 5.469895 4.173250 2.767723 2.221494 35 H 7.546475 6.960247 6.336213 5.359804 3.803001 36 H 5.990074 4.919448 2.755286 2.180298 2.208190 37 H 9.263034 9.314744 7.004032 5.731559 5.879562 38 H 11.217594 11.002643 8.605301 7.405461 7.369515 39 H 13.435920 13.014561 10.605654 9.483117 9.308598 40 H 12.417388 11.380493 9.210877 8.390240 7.932166 41 H 9.948688 8.986640 6.786932 5.913918 5.502133 42 H 4.146700 2.668392 1.085569 2.172792 2.893175 43 H 3.889207 3.185363 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735092 4.062464 3.636592 2.647860 22 C 3.126236 4.172567 4.688768 4.610248 3.885673 23 C 4.788630 5.656897 6.389662 6.669596 6.161578 24 C 4.880495 5.632723 6.062400 6.221647 5.788343 25 C 6.132389 6.712376 6.954214 7.133683 6.846957 26 C 7.190446 7.746776 8.098687 8.397992 8.142806 27 C 8.396744 8.852411 9.070934 9.366357 9.200262 28 C 8.689668 9.057720 9.053326 9.246457 9.153797 29 C 7.843648 8.196881 8.050562 8.119741 8.027958 30 C 6.538174 6.990916 6.941541 6.986774 6.796246 31 C 10.051270 10.348504 10.260594 10.456188 10.431039 32 H 5.705327 6.392932 7.101148 6.700045 5.841407 33 H 5.500804 6.100559 5.994868 4.900439 3.901599 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158320 3.323915 36 H 3.480396 4.387887 4.377972 3.701232 2.720764 37 H 5.620432 6.437493 7.258113 7.640156 7.172855 38 H 7.230348 7.850328 8.384967 8.760438 8.453158 39 H 9.249828 9.700171 9.989622 10.349454 10.190790 40 H 8.343203 8.616581 8.292771 8.270844 8.245861 41 H 5.999443 6.438411 6.245493 6.145790 5.942134 42 H 4.296112 5.227122 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345756 7.349117 9.047511 9.483567 10.918472 33 H 5.014580 6.460592 8.787339 8.611699 9.788215 34 H 2.965313 3.098460 4.346626 4.736674 6.078036 35 H 4.883917 5.320159 6.782426 6.368721 7.078856 36 H 1.084839 2.122475 4.471962 3.900316 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035151 2.670400 2.141893 42 H 2.762175 4.151188 6.480615 6.206921 7.346848 43 H 3.051763 4.063338 6.029627 6.067314 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654238 12.787010 11.411513 33 H 11.074275 12.194219 12.177227 11.026469 9.779209 34 H 6.994292 8.272504 8.735485 8.028438 6.704178 35 H 8.162293 9.020950 8.932666 7.958641 6.975318 36 H 6.258317 7.315369 7.290566 6.190834 4.903150 37 H 2.915105 4.250976 5.292175 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624810 9.730525 9.738336 8.632243 7.368984 43 H 8.453563 9.654843 9.879111 8.944847 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464235 4.163290 0.000000 34 H 10.127842 5.620315 6.061179 0.000000 35 H 10.054860 8.139788 6.990159 4.186910 0.000000 36 H 8.604309 6.918884 4.896930 3.974030 5.129428 37 H 6.632313 9.730600 9.760263 5.052150 7.595447 38 H 4.580447 11.775509 11.294100 6.874527 8.503346 39 H 2.671845 14.059699 13.176119 9.046117 9.917044 40 H 2.673134 13.268591 11.201499 8.646751 8.143477 41 H 4.596565 10.791818 8.889466 6.311272 6.326849 42 H 11.039586 5.196827 2.577236 4.782186 6.219359 43 H 11.231953 4.791820 3.555700 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319427 4.699713 2.453089 0.000000 40 H 6.500078 6.336048 4.949236 4.294402 0.000000 41 H 4.083745 4.785589 4.287525 4.948721 2.478523 42 H 2.503741 7.484758 8.875031 10.707094 8.879306 43 H 3.185548 6.905731 8.517543 10.538176 9.360293 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982786 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990306298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000027 -0.000021 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000701 0.000000053 -0.000000213 2 9 0.000000691 0.000001655 -0.000000190 3 9 0.000001290 -0.000000232 0.000000314 4 8 -0.000000486 -0.000000110 -0.000000195 5 1 -0.000000470 -0.000000158 -0.000000137 6 7 0.000000357 -0.000000349 0.000000603 7 7 -0.000000113 -0.000000517 -0.000000099 8 7 0.000000250 -0.000000307 0.000000520 9 7 -0.000000009 -0.000000157 -0.000000108 10 7 -0.000000292 0.000000249 0.000000540 11 6 -0.000000024 -0.000000517 0.000000021 12 6 0.000000581 -0.000000640 -0.000000113 13 6 0.000000167 -0.000000714 0.000000041 14 6 -0.000000326 -0.000000348 0.000000223 15 6 0.000000550 0.000000349 -0.000000052 16 6 0.000000303 0.000000638 -0.000000035 17 6 0.000000009 0.000000722 -0.000000230 18 6 0.000001144 0.000001102 0.000000119 19 6 0.000001419 0.000000417 0.000000230 20 6 0.000000274 0.000000016 0.000000274 21 6 0.000000080 -0.000000214 0.000000080 22 6 -0.000000337 0.000000073 -0.000000033 23 6 -0.000001045 0.000000161 -0.000000440 24 6 -0.000000497 0.000000001 -0.000000062 25 6 -0.000000443 -0.000000059 -0.000000167 26 6 -0.000000812 0.000000164 -0.000000263 27 6 -0.000000727 0.000000064 -0.000000273 28 6 -0.000000277 0.000000047 -0.000000061 29 6 0.000000124 -0.000000108 -0.000000063 30 6 0.000000028 0.000000019 0.000000079 31 6 -0.000000046 -0.000000211 -0.000000591 32 1 -0.000000201 -0.000000190 -0.000000018 33 1 0.000000829 -0.000000883 0.000000525 34 1 -0.000000205 0.000000714 -0.000000225 35 1 0.000001133 0.000001182 0.000000041 36 1 0.000000264 -0.000000520 0.000000236 37 1 -0.000001256 0.000000377 -0.000000409 38 1 -0.000001116 0.000000310 -0.000000399 39 1 -0.000000980 0.000000271 -0.000000354 40 1 0.000000412 -0.000000212 0.000000186 41 1 0.000000256 -0.000000233 0.000000135 42 1 0.000000462 -0.000000871 0.000000370 43 1 -0.000000260 -0.000001037 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000076 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= 3.09D-11 DEPred=-3.91D-12 R=-7.91D+00 Trust test=-7.91D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00265 0.00320 0.00756 0.01093 Eigenvalues --- 0.01291 0.01466 0.01591 0.01675 0.01810 Eigenvalues --- 0.01886 0.01916 0.02001 0.02099 0.02103 Eigenvalues --- 0.02118 0.02152 0.02171 0.02192 0.02207 Eigenvalues --- 0.02222 0.02233 0.02246 0.02270 0.02383 Eigenvalues --- 0.02495 0.02539 0.02564 0.02590 0.02621 Eigenvalues --- 0.02855 0.03761 0.04408 0.05061 0.05692 Eigenvalues --- 0.05777 0.05866 0.06519 0.06644 0.07452 Eigenvalues --- 0.08174 0.08395 0.09216 0.10225 0.12113 Eigenvalues --- 0.12967 0.13849 0.15764 0.15847 0.15987 Eigenvalues --- 0.15994 0.16001 0.16003 0.16015 0.16068 Eigenvalues --- 0.16666 0.17880 0.18620 0.19144 0.21043 Eigenvalues --- 0.21926 0.22501 0.22707 0.22855 0.23751 Eigenvalues --- 0.23891 0.24205 0.24268 0.24462 0.24993 Eigenvalues --- 0.25071 0.25637 0.25858 0.26271 0.27452 Eigenvalues --- 0.29053 0.29900 0.30589 0.31821 0.32428 Eigenvalues --- 0.33267 0.34124 0.34362 0.34942 0.35000 Eigenvalues --- 0.35199 0.35301 0.35362 0.35419 0.35463 Eigenvalues --- 0.35477 0.35610 0.35632 0.35720 0.35862 Eigenvalues --- 0.36000 0.36237 0.36525 0.40458 0.41563 Eigenvalues --- 0.42657 0.42867 0.44199 0.46028 0.46173 Eigenvalues --- 0.46890 0.47707 0.48403 0.48802 0.49561 Eigenvalues --- 0.49805 0.51262 0.51761 0.52543 0.53214 Eigenvalues --- 0.54403 0.56383 0.56867 0.58693 0.60500 Eigenvalues --- 0.64956 0.67127 1.33975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.37269327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58209 0.41791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.073588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295346 7.292383 2 9 0 -1.137259 7.903292 3.757341 3 9 0 3.818454 9.714439 3.897121 4 8 0 3.133862 5.686786 4.876762 5 1 0 3.390448 5.429202 3.965275 6 7 0 5.357698 7.367969 0.980741 7 7 0 4.538678 5.974595 2.543788 8 7 0 5.011178 7.105345 3.122091 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404178 9.354714 15.459120 11 6 0 4.766609 6.183695 1.261115 12 6 0 5.489155 7.921426 2.171406 13 6 0 4.924872 7.275095 4.562739 14 6 0 3.516371 7.001179 5.052424 15 6 0 2.372901 8.051388 4.906470 16 6 0 1.033187 7.531612 4.539909 17 6 0 0.076978 8.365157 4.097096 18 6 0 0.271857 9.797746 4.214306 19 6 0 1.548576 10.216223 4.189076 20 6 0 2.585776 9.405063 4.366250 21 6 0 3.014538 7.630053 6.283712 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049626 5.495462 8.874053 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268661 6.512007 11.616529 27 6 0 -0.078749 7.037713 12.848045 28 6 0 0.241590 8.363919 13.153334 29 6 0 0.910803 9.151739 12.213442 30 6 0 1.253417 8.616112 10.983753 31 6 0 -0.115857 8.912708 14.429321 32 1 0 4.496764 5.456334 0.509059 33 1 0 5.909625 8.892037 2.388621 34 1 0 0.829910 6.474750 4.644885 35 1 0 -0.578242 10.415024 4.498060 36 1 0 3.615486 8.436271 6.690833 37 1 0 0.527472 4.685067 9.359730 38 1 0 0.014776 5.481114 11.398216 39 1 0 -0.597014 6.426372 13.577630 40 1 0 1.158817 10.179888 12.450658 41 1 0 1.771649 9.219636 10.249425 42 1 0 5.255223 8.280356 4.805181 43 1 0 5.586401 6.550799 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591472 7.083823 4.047279 4.790699 4.066489 7 N 5.582215 6.116277 4.041864 2.738451 1.906965 8 N 5.633754 6.232459 2.971638 2.935217 2.479351 9 N 2.563262 5.673812 5.372876 4.200643 5.166706 10 N 9.355936 11.814215 12.314213 11.745541 12.724672 11 C 6.831496 6.636551 4.507070 3.998210 3.126590 12 C 6.899404 6.813580 2.997370 4.226106 3.719371 13 C 4.677093 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210453 17 C 4.713314 1.342805 3.982361 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570680 2.342941 4.847870 5.134018 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063073 7.087738 4.512093 5.438744 24 C 2.544561 6.213674 6.692863 4.943295 5.918780 25 C 3.990885 7.240333 7.745842 6.397005 7.375183 26 C 4.709671 8.104266 9.079970 7.369860 8.334249 27 C 6.083392 9.192964 10.122851 8.699841 9.670896 28 C 6.771022 9.507792 10.014757 9.167002 10.146344 29 C 6.299686 8.789700 8.827925 8.412774 9.382865 30 C 4.983863 7.644899 7.616173 7.029393 7.998895 31 C 8.201207 10.768163 11.271593 10.593330 11.572607 32 H 7.345231 6.948464 5.483660 4.581205 3.629064 33 H 7.405474 7.246350 2.706458 4.916232 4.563257 34 H 3.021471 2.588092 4.470586 2.445987 2.848051 35 H 6.255876 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281450 6.152277 38 H 4.435974 8.097969 9.415701 7.231899 8.163728 39 H 6.781259 9.945414 11.136427 9.495870 10.454261 40 H 7.123350 9.275162 8.969577 9.025114 9.977520 41 H 4.914456 7.234754 6.692235 6.572836 7.515213 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675123 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633338 6.149487 0.000000 10 N 15.708909 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606472 13 C 3.609248 2.432408 1.453180 4.884058 12.306693 14 C 4.483706 2.896937 2.443663 3.775375 11.367020 15 C 4.978697 3.819153 3.322577 3.615663 10.989506 16 C 5.603200 4.324034 4.244565 4.046866 11.163283 17 C 6.212251 5.294745 5.184987 4.846561 11.415179 18 C 6.498118 5.967653 5.559058 5.113906 11.273826 19 C 5.737192 5.444179 4.775524 5.062393 11.470368 20 C 4.826487 4.347793 3.566400 4.539214 11.488870 21 C 5.803498 4.364697 3.775942 2.407843 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569924 7.250391 1.377245 6.861855 25 C 10.647101 8.982379 8.576080 2.457541 5.387463 26 C 11.821631 10.041738 9.746743 3.742255 4.826925 27 C 13.057448 11.341454 10.977529 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071667 2.591397 29 C 12.211891 10.805458 10.181035 4.217660 3.507820 30 C 10.884081 9.434170 8.843581 2.833514 4.829292 31 C 14.601723 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349027 14.522951 34 H 5.892763 4.291821 4.494392 4.141985 11.258989 35 H 7.542643 7.051203 6.639947 5.535674 11.013601 36 H 6.064794 4.910206 4.056507 2.556917 9.689380 37 H 10.036758 8.013098 8.054161 3.344692 7.737967 38 H 11.858786 9.955406 9.802878 4.102065 5.627721 39 H 13.965200 12.178880 11.884071 5.842890 3.486026 40 H 12.533814 11.280693 10.550624 4.846733 3.489227 41 H 10.109249 8.807019 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152066 2.772480 2.082459 5.053929 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744126 4.148314 2.689486 1.559411 0.000000 16 C 5.148379 5.061365 3.900197 2.590412 1.483027 17 C 5.898661 5.761670 4.990705 3.821323 2.454547 18 C 6.479621 5.908825 5.304311 4.364642 2.818376 19 C 5.932113 4.986506 4.493243 3.867052 2.425010 20 C 4.977460 3.930411 3.169660 2.667489 1.472953 21 C 5.512547 4.808294 2.595596 1.470846 1.576710 22 C 6.628149 6.180996 3.869494 2.619200 2.688719 23 C 8.499791 8.397631 6.063996 4.791332 4.901584 24 C 8.811844 8.385925 6.018479 4.834574 4.749233 25 C 10.215347 9.658316 7.290813 6.184999 5.984880 26 C 11.294862 10.883491 8.486374 7.339917 7.198778 27 C 12.588240 12.073655 9.681884 8.584750 8.372977 28 C 12.909456 12.179306 9.844643 8.843415 8.523551 29 C 11.984573 11.104840 8.841255 7.917958 7.532618 30 C 10.620210 9.802118 7.517135 6.550544 6.205281 31 C 14.306908 13.515002 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199251 5.469875 4.173250 2.767722 2.221494 35 H 7.546482 6.960219 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263030 9.314737 7.004034 5.731560 5.879562 38 H 11.217591 11.002635 8.605298 7.405460 7.369519 39 H 13.435918 13.014554 10.605650 9.483116 9.308603 40 H 12.417391 11.380488 9.210877 8.390240 7.932168 41 H 9.948690 8.986634 6.786932 5.913918 5.502133 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126237 4.172571 4.688772 4.610252 3.885672 23 C 4.788630 5.656899 6.389665 6.669598 6.161577 24 C 4.880499 5.632731 6.062409 6.221653 5.788344 25 C 6.132395 6.712387 6.954227 7.133691 6.846959 26 C 7.190455 7.746791 8.098703 8.398003 8.142809 27 C 8.396753 8.852427 9.070952 9.366369 9.200266 28 C 8.689675 9.057734 9.053342 9.246468 9.153799 29 C 7.843653 8.196892 8.050575 8.119749 8.027959 30 C 6.538177 6.990924 6.941551 6.986781 6.796247 31 C 10.051278 10.348520 10.260611 10.456199 10.431042 32 H 5.705339 6.392947 7.101165 6.700065 5.841426 33 H 5.500768 6.100514 5.994820 4.900394 3.901562 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258114 7.640157 7.172853 38 H 7.230358 7.850345 8.384984 8.760450 8.453163 39 H 9.249839 9.700189 9.989642 10.349467 10.190794 40 H 8.343207 8.616590 8.292782 8.270851 8.245861 41 H 5.999444 6.438415 6.245498 6.145793 5.942132 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014566 6.460579 8.787328 8.611688 9.788203 34 H 2.965312 3.098460 4.346624 4.736676 6.078039 35 H 4.883922 5.320166 6.782431 6.368734 7.078874 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074263 12.194208 12.177216 11.026458 9.779197 34 H 6.994298 8.272510 8.735490 8.028441 6.704180 35 H 8.162315 9.020975 8.932689 7.958660 6.975333 36 H 6.258315 7.315367 7.290564 6.190833 4.903149 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624808 9.730523 9.738334 8.632243 7.368984 43 H 8.453557 9.654837 9.879106 8.944844 7.635904 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127847 5.620325 6.061148 0.000000 35 H 10.054884 8.139805 6.990111 4.186910 0.000000 36 H 8.604307 6.918888 4.896920 3.974029 5.129433 37 H 6.632312 9.730597 9.760253 5.052148 7.595449 38 H 4.580447 11.775507 11.294089 6.874535 8.503369 39 H 2.671844 14.059698 13.176107 9.046126 9.917071 40 H 2.673134 13.268596 11.201488 8.646752 8.143494 41 H 4.596565 10.791822 8.889455 6.311271 6.326859 42 H 11.039585 5.196828 2.577239 4.782186 6.219361 43 H 11.231948 4.791812 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453089 0.000000 40 H 6.500077 6.336047 4.949236 4.294403 0.000000 41 H 4.083745 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875029 10.707091 8.879306 43 H 3.185548 6.905733 8.517536 10.538168 9.360291 41 42 43 41 H 0.000000 42 H 6.531258 0.000000 43 H 6.982786 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988822051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000018 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000833 0.000000086 -0.000000258 2 9 0.000000391 0.000001479 -0.000000246 3 9 0.000001080 -0.000000248 0.000000316 4 8 -0.000000463 -0.000000118 -0.000000159 5 1 -0.000000516 -0.000000109 -0.000000092 6 7 0.000000557 -0.000000548 0.000000285 7 7 -0.000000381 -0.000000291 0.000000060 8 7 0.000000195 -0.000000582 0.000000139 9 7 -0.000000213 -0.000000111 0.000000016 10 7 -0.000000094 -0.000000057 -0.000000196 11 6 -0.000000016 -0.000000329 0.000000018 12 6 0.000000592 -0.000000706 0.000000382 13 6 0.000000063 -0.000000715 0.000000240 14 6 -0.000000065 -0.000000322 0.000000072 15 6 0.000000366 0.000000021 0.000000142 16 6 0.000000058 0.000000683 -0.000000184 17 6 0.000000650 0.000001099 -0.000000082 18 6 0.000000999 0.000000941 0.000000105 19 6 0.000000925 0.000000518 0.000000219 20 6 0.000000927 0.000000138 0.000000227 21 6 0.000000108 -0.000000216 0.000000038 22 6 -0.000000285 -0.000000082 -0.000000055 23 6 -0.000000874 0.000000224 -0.000000286 24 6 -0.000000512 0.000000044 -0.000000184 25 6 -0.000000415 0.000000043 -0.000000154 26 6 -0.000000770 0.000000182 -0.000000350 27 6 -0.000000758 0.000000027 -0.000000284 28 6 -0.000000259 -0.000000019 -0.000000166 29 6 0.000000161 -0.000000026 -0.000000039 30 6 0.000000017 -0.000000191 -0.000000024 31 6 -0.000000298 0.000000187 0.000000327 32 1 -0.000000220 -0.000000142 -0.000000026 33 1 0.000000890 -0.000000887 0.000000466 34 1 -0.000000183 0.000000702 -0.000000240 35 1 0.000001275 0.000001181 0.000000048 36 1 0.000000326 -0.000000472 0.000000230 37 1 -0.000001222 0.000000322 -0.000000456 38 1 -0.000001146 0.000000295 -0.000000405 39 1 -0.000001021 0.000000275 -0.000000335 40 1 0.000000428 -0.000000201 0.000000210 41 1 0.000000285 -0.000000213 0.000000149 42 1 0.000000437 -0.000000848 0.000000346 43 1 -0.000000188 -0.000001013 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000489 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 0.000000060 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -7.73D-12 DEPred=-1.07D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00168 0.00291 0.00766 0.01115 Eigenvalues --- 0.01321 0.01461 0.01582 0.01666 0.01811 Eigenvalues --- 0.01889 0.01914 0.01989 0.02094 0.02105 Eigenvalues --- 0.02118 0.02165 0.02172 0.02202 0.02207 Eigenvalues --- 0.02233 0.02236 0.02248 0.02304 0.02383 Eigenvalues --- 0.02496 0.02541 0.02566 0.02601 0.02623 Eigenvalues --- 0.02818 0.03792 0.04461 0.05161 0.05701 Eigenvalues --- 0.05791 0.05871 0.06521 0.06712 0.07471 Eigenvalues --- 0.08229 0.08522 0.09238 0.10343 0.11908 Eigenvalues --- 0.13091 0.13732 0.15803 0.15894 0.15986 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16068 Eigenvalues --- 0.16823 0.17849 0.18610 0.19173 0.21073 Eigenvalues --- 0.21964 0.22423 0.22713 0.22903 0.23799 Eigenvalues --- 0.23911 0.24221 0.24282 0.24468 0.24995 Eigenvalues --- 0.25083 0.25697 0.25886 0.26325 0.27606 Eigenvalues --- 0.29060 0.29893 0.30784 0.31828 0.32382 Eigenvalues --- 0.33274 0.34118 0.34367 0.34994 0.35054 Eigenvalues --- 0.35172 0.35309 0.35361 0.35423 0.35455 Eigenvalues --- 0.35476 0.35627 0.35636 0.35723 0.35865 Eigenvalues --- 0.35997 0.36225 0.36633 0.40387 0.42160 Eigenvalues --- 0.42721 0.43286 0.44219 0.46031 0.46190 Eigenvalues --- 0.46894 0.47798 0.48448 0.48909 0.49533 Eigenvalues --- 0.49850 0.51334 0.51877 0.52555 0.53511 Eigenvalues --- 0.54452 0.56360 0.57185 0.58743 0.60657 Eigenvalues --- 0.64951 0.67232 1.32913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.40382393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41419 0.58581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 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3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 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=-2.223437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683767 5.295339 7.292388 2 9 0 -1.137263 7.903302 3.757360 3 9 0 3.818455 9.714432 3.897110 4 8 0 3.133859 5.686782 4.876759 5 1 0 3.390432 5.429205 3.965267 6 7 0 5.357715 7.367967 0.980740 7 7 0 4.538649 5.974609 2.543775 8 7 0 5.011175 7.105344 3.122086 9 7 0 2.005105 7.550182 8.468287 10 7 0 -0.404198 9.354722 15.459110 11 6 0 4.766593 6.183708 1.261105 12 6 0 5.489179 7.921416 2.171407 13 6 0 4.924871 7.275089 4.562736 14 6 0 3.516370 7.001175 5.052422 15 6 0 2.372903 8.051387 4.906474 16 6 0 1.033186 7.531615 4.539917 17 6 0 0.076977 8.365163 4.097110 18 6 0 0.271861 9.797752 4.214320 19 6 0 1.548581 10.216223 4.189084 20 6 0 2.585780 9.405061 4.366250 21 6 0 3.014542 7.630049 6.283712 22 6 0 2.263969 6.939202 7.351957 23 6 0 1.049637 5.495456 8.874058 24 6 0 1.314169 6.747655 9.348833 25 6 0 0.937960 7.291314 10.666853 26 6 0 0.268678 6.512001 11.616535 27 6 0 -0.078737 7.037709 12.848050 28 6 0 0.241581 8.363922 13.153329 29 6 0 0.910778 9.151747 12.213429 30 6 0 1.253398 8.616118 10.983743 31 6 0 -0.115872 8.912714 14.429313 32 1 0 4.496732 5.456357 0.509044 33 1 0 5.909675 8.892014 2.388630 34 1 0 0.829906 6.474754 4.644894 35 1 0 -0.578235 10.415033 4.498080 36 1 0 3.615495 8.436264 6.690834 37 1 0 0.527485 4.685061 9.359736 38 1 0 0.014810 5.481102 11.398230 39 1 0 -0.596990 6.426364 13.577640 40 1 0 1.158776 10.179902 12.450639 41 1 0 1.771618 9.219645 10.249410 42 1 0 5.255225 8.280348 4.805180 43 1 0 5.586399 6.550790 5.045163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967678 5.278149 0.000000 4 O 2.844514 4.940496 4.201231 0.000000 5 H 3.741705 5.163759 4.307089 0.981322 0.000000 6 N 7.591481 7.083850 4.047275 4.790708 4.066497 7 N 5.582211 6.116259 4.041840 2.738447 1.906963 8 N 5.633753 6.232463 2.971630 2.935219 2.479355 9 N 2.563262 5.673800 5.372883 4.200645 5.166707 10 N 9.355936 11.814184 12.314221 11.745543 12.724674 11 C 6.831499 6.636550 4.507050 3.998213 3.126593 12 C 6.899412 6.813612 2.997378 4.226115 3.719380 13 C 4.677089 6.147581 2.760001 2.414343 2.473612 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965986 16 C 3.605590 2.336963 3.596612 2.815972 3.210446 17 C 4.713321 1.342804 3.982359 4.138370 4.429020 18 C 5.633800 2.404866 3.561727 5.052715 5.373241 19 C 5.819267 3.570678 2.342941 4.847869 5.134009 20 C 5.125009 4.060428 1.354729 3.792968 4.076234 21 C 2.870411 4.867711 3.269067 2.402090 3.218725 22 C 1.744267 5.041725 4.696200 2.907210 3.875394 23 C 1.715764 6.063073 7.087744 4.512093 5.438744 24 C 2.544561 6.213664 6.692869 4.943296 5.918781 25 C 3.990885 7.240316 7.745849 6.397006 7.375183 26 C 4.709671 8.104260 9.079978 7.369860 8.334249 27 C 6.083392 9.192952 10.122859 8.699842 9.670897 28 C 6.771022 9.507766 10.014764 9.167004 10.146345 29 C 6.299686 8.789664 8.827931 8.412776 9.382866 30 C 4.983863 7.644866 7.616178 7.029395 7.998896 31 C 8.201207 10.768135 11.271600 10.593332 11.572608 32 H 7.345233 6.948453 5.483635 4.581206 3.629065 33 H 7.405485 7.246399 2.706489 4.916244 4.563268 34 H 3.021477 2.588092 4.470584 2.445989 2.848045 35 H 6.255883 2.677679 4.492537 6.023237 6.394739 36 H 3.736154 5.610528 3.078928 3.329038 4.064698 37 H 2.446090 6.671962 8.121905 5.281450 6.152277 38 H 4.435974 8.097976 9.415710 7.231898 8.163728 39 H 6.781259 9.945408 11.136436 9.495870 10.454261 40 H 7.123350 9.275117 8.969582 9.025117 9.977522 41 H 4.914456 7.234712 6.692239 6.572838 7.515214 42 H 5.277480 6.488759 2.223846 3.351403 3.508835 43 H 4.675116 6.978205 3.801615 2.605728 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633333 6.149488 0.000000 10 N 15.708916 14.235968 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206058 14.606481 13 C 3.609248 2.432410 1.453180 4.884059 12.306698 14 C 4.483713 2.896930 2.443664 3.775375 11.367022 15 C 4.978710 3.819137 3.322577 3.615659 10.989499 16 C 5.603220 4.324018 4.244568 4.046858 11.163268 17 C 6.212275 5.294726 5.184991 4.846551 11.415156 18 C 6.498139 5.967632 5.559059 5.113897 11.273803 19 C 5.737206 5.444156 4.775522 5.062387 11.470354 20 C 4.826495 4.347772 3.566397 4.539214 11.488865 21 C 5.803504 4.364689 3.775942 2.407843 9.942344 22 C 7.095598 5.405851 5.046440 1.298653 8.870163 23 C 9.185330 7.243981 7.167335 2.302057 7.769845 24 C 9.314507 7.569920 7.250392 1.377245 6.861856 25 C 10.647108 8.982376 8.576082 2.457541 5.387464 26 C 11.821638 10.041734 9.746743 3.742255 4.826925 27 C 13.057455 11.341451 10.977529 4.877228 3.506011 28 C 13.241551 11.693427 11.178501 5.071668 2.591397 29 C 12.211897 10.805455 10.181038 4.217660 3.507820 30 C 10.884088 9.434167 8.843584 2.833514 4.829293 31 C 14.601730 13.098207 12.546178 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598944 16.208665 33 H 2.146982 3.227233 2.130130 7.349041 14.522966 34 H 5.892784 4.291809 4.494396 4.141977 11.258974 35 H 7.542664 7.051182 6.639948 5.535663 11.013570 36 H 6.064797 4.910199 4.056506 2.556919 9.689384 37 H 10.036767 8.013095 8.054162 3.344691 7.737967 38 H 11.858794 9.955402 9.802876 4.102064 5.627721 39 H 13.965208 12.178877 11.884071 5.842890 3.486026 40 H 12.533820 11.280690 10.550629 4.846734 3.489228 41 H 10.109256 8.807016 8.109485 2.452351 5.647424 42 H 3.933101 3.308151 2.067124 4.951239 12.111547 43 H 4.152061 2.772491 2.082460 5.053931 12.336919 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074972 3.610965 1.516145 0.000000 15 C 4.744122 4.148332 2.689486 1.559411 0.000000 16 C 5.148378 5.061389 3.900198 2.590412 1.483027 17 C 5.898658 5.761699 4.990706 3.821323 2.454547 18 C 6.479615 5.908853 5.304312 4.364642 2.818377 19 C 5.932102 4.986529 4.493241 3.867051 2.425009 20 C 4.977448 3.930428 3.169659 2.667489 1.472953 21 C 5.512546 4.808303 2.595595 1.470846 1.576709 22 C 6.628150 6.181005 3.869493 2.619200 2.688718 23 C 8.499794 8.397638 6.063994 4.791331 4.901585 24 C 8.811845 8.385933 6.018479 4.834574 4.749231 25 C 10.215347 9.658324 7.290814 6.184999 5.984876 26 C 11.294864 10.883498 8.486373 7.339917 7.198777 27 C 12.588241 12.073662 9.681884 8.584750 8.372975 28 C 12.909456 12.179315 9.844646 8.843416 8.523546 29 C 11.984572 11.104849 8.841261 7.917960 7.532609 30 C 10.620209 9.802128 7.517141 6.550546 6.205273 31 C 14.306908 13.515011 11.200011 10.235880 9.880301 32 H 1.080490 3.134472 4.463575 4.897944 5.530119 33 H 3.148471 1.079844 2.882885 4.049565 4.422098 34 H 5.199253 5.469899 4.173251 2.767723 2.221494 35 H 7.546476 6.960247 6.336213 5.359805 3.803002 36 H 5.990075 4.919449 2.755285 2.180298 2.208191 37 H 9.263034 9.314745 7.004032 5.731559 5.879563 38 H 11.217593 11.002641 8.605293 7.405459 7.369522 39 H 13.435920 13.014560 10.605649 9.483115 9.308603 40 H 12.417390 11.380498 9.210886 8.390242 7.932156 41 H 9.948689 8.986645 6.786941 5.913920 5.502121 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889207 3.185364 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647861 22 C 3.126235 4.172568 4.688770 4.610250 3.885674 23 C 4.788631 5.656899 6.389666 6.669600 6.161580 24 C 4.880494 5.632723 6.062403 6.221650 5.788345 25 C 6.132386 6.712374 6.954215 7.133684 6.846958 26 C 7.190453 7.746787 8.098701 8.398003 8.142812 27 C 8.396748 8.852419 9.070945 9.366365 9.200267 28 C 8.689662 9.057714 9.053323 9.246456 9.153796 29 C 7.843634 8.196864 8.050546 8.119730 8.027952 30 C 6.538159 6.990898 6.941524 6.986763 6.796240 31 C 10.051264 10.348498 10.260590 10.456186 10.431038 32 H 5.705330 6.392934 7.101149 6.700045 5.841407 33 H 5.500807 6.100561 5.994869 4.900439 3.901600 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480395 4.387889 4.377974 3.701235 2.720766 37 H 5.620432 6.437495 7.258117 7.640159 7.172857 38 H 7.230362 7.850351 8.384993 8.760457 8.453169 39 H 9.249837 9.700186 9.989640 10.349468 10.190798 40 H 8.343183 8.616554 8.292744 8.270825 8.245850 41 H 5.999419 6.438380 6.245461 6.145768 5.942121 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214712 4.270474 2.796068 29 C 6.473248 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704715 4.230319 32 H 6.345755 7.349116 9.047510 9.483566 10.918471 33 H 5.014581 6.460593 8.787340 8.611701 9.788216 34 H 2.965311 3.098457 4.346623 4.736669 6.078030 35 H 4.883919 5.320163 6.782432 6.368725 7.078858 36 H 1.084839 2.122475 4.471961 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762174 4.151188 6.480614 6.206920 7.346848 43 H 3.051761 4.063336 6.029624 6.067312 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654237 12.787009 11.411512 33 H 11.074275 12.194220 12.177230 11.026474 9.779213 34 H 6.994294 8.272504 8.735477 8.028422 6.704162 35 H 8.162311 9.020965 8.932664 7.958622 6.975299 36 H 6.258315 7.315368 7.290567 6.190837 4.903153 37 H 2.915104 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730522 9.738337 8.632248 7.368989 43 H 8.453555 9.654838 9.879113 8.944855 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066399 0.000000 33 H 13.464238 4.163290 0.000000 34 H 10.127833 5.620320 6.061182 0.000000 35 H 10.054856 8.139788 6.990160 4.186910 0.000000 36 H 8.604310 6.918884 4.896931 3.974028 5.129431 37 H 6.632312 9.730599 9.760264 5.052148 7.595452 38 H 4.580447 11.775508 11.294098 6.874538 8.503378 39 H 2.671845 14.059698 13.176118 9.046122 9.917068 40 H 2.673134 13.268591 11.201505 8.646730 8.143444 41 H 4.596565 10.791817 8.889473 6.311248 6.326812 42 H 11.039588 5.196828 2.577238 4.782187 6.219360 43 H 11.231956 4.791819 3.555701 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500083 6.336046 4.949236 4.294403 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503741 7.484758 8.875023 10.707088 8.879315 43 H 3.185547 6.905729 8.517528 10.538166 9.360307 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982802 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989480260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3334 2652. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000892 0.000000164 -0.000000290 2 9 0.000000268 0.000001433 -0.000000299 3 9 0.000000880 -0.000000307 0.000000427 4 8 -0.000000577 -0.000000193 -0.000000171 5 1 -0.000000488 -0.000000085 -0.000000016 6 7 0.000000434 -0.000000471 0.000000043 7 7 -0.000000061 -0.000000377 0.000000016 8 7 0.000000133 -0.000000655 0.000000154 9 7 -0.000000180 -0.000000116 -0.000000077 10 7 -0.000000046 -0.000000094 -0.000000275 11 6 -0.000000062 -0.000000401 0.000000257 12 6 0.000000461 -0.000000665 0.000000507 13 6 0.000000072 -0.000000773 0.000000197 14 6 0.000000073 0.000000049 -0.000000040 15 6 0.000000230 -0.000000029 -0.000000153 16 6 0.000000254 0.000000679 -0.000000031 17 6 0.000000562 0.000001081 -0.000000065 18 6 0.000000960 0.000000793 0.000000050 19 6 0.000001285 0.000000689 0.000000133 20 6 0.000001031 0.000000063 0.000000321 21 6 0.000000072 -0.000000359 0.000000290 22 6 -0.000000180 -0.000000038 -0.000000105 23 6 -0.000000894 0.000000176 -0.000000331 24 6 -0.000000500 0.000000053 -0.000000115 25 6 -0.000000451 0.000000070 -0.000000098 26 6 -0.000000770 0.000000186 -0.000000299 27 6 -0.000000707 0.000000224 -0.000000239 28 6 -0.000000266 -0.000000019 -0.000000120 29 6 0.000000080 -0.000000102 0.000000084 30 6 -0.000000025 -0.000000148 0.000000025 31 6 -0.000000277 0.000000111 0.000000157 32 1 -0.000000149 -0.000000125 -0.000000032 33 1 0.000000841 -0.000000784 0.000000453 34 1 -0.000000177 0.000000704 -0.000000244 35 1 0.000001182 0.000001270 0.000000086 36 1 0.000000330 -0.000000478 0.000000164 37 1 -0.000001250 0.000000283 -0.000000445 38 1 -0.000001151 0.000000273 -0.000000408 39 1 -0.000000998 0.000000271 -0.000000371 40 1 0.000000435 -0.000000240 0.000000185 41 1 0.000000296 -0.000000197 0.000000139 42 1 0.000000418 -0.000000901 0.000000344 43 1 -0.000000193 -0.000001014 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000488 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 0.000000047 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= -8.64D-12 DEPred=-2.22D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00255 0.00329 0.00737 0.01109 Eigenvalues --- 0.01322 0.01461 0.01591 0.01668 0.01811 Eigenvalues --- 0.01888 0.01919 0.01983 0.02098 0.02104 Eigenvalues --- 0.02119 0.02163 0.02171 0.02202 0.02208 Eigenvalues --- 0.02230 0.02233 0.02247 0.02293 0.02390 Eigenvalues --- 0.02504 0.02542 0.02578 0.02592 0.02632 Eigenvalues --- 0.02802 0.03777 0.04430 0.05096 0.05705 Eigenvalues --- 0.05814 0.05868 0.06518 0.06661 0.07471 Eigenvalues --- 0.08181 0.08448 0.09189 0.10132 0.12013 Eigenvalues --- 0.13034 0.13160 0.15767 0.15842 0.15990 Eigenvalues --- 0.15993 0.16001 0.16006 0.16015 0.16073 Eigenvalues --- 0.16670 0.17817 0.18654 0.19209 0.21051 Eigenvalues --- 0.21919 0.22428 0.22623 0.22871 0.23771 Eigenvalues --- 0.23842 0.24214 0.24266 0.24467 0.24967 Eigenvalues --- 0.25009 0.25389 0.25861 0.26333 0.27570 Eigenvalues --- 0.28813 0.29852 0.30652 0.31770 0.32403 Eigenvalues --- 0.33252 0.34072 0.34353 0.34985 0.35031 Eigenvalues --- 0.35220 0.35298 0.35371 0.35412 0.35452 Eigenvalues --- 0.35476 0.35622 0.35634 0.35719 0.35866 Eigenvalues --- 0.35998 0.36223 0.36608 0.40343 0.41585 Eigenvalues --- 0.42438 0.42774 0.44549 0.46025 0.46194 Eigenvalues --- 0.46837 0.47771 0.48433 0.48667 0.49255 Eigenvalues --- 0.49743 0.51271 0.51829 0.52529 0.53400 Eigenvalues --- 0.54470 0.56363 0.57056 0.58694 0.60541 Eigenvalues --- 0.64968 0.67221 1.32046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.04704798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.44792622D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 -0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 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0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.433753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295345 7.292385 2 9 0 -1.137262 7.903275 3.757342 3 9 0 3.818444 9.714441 3.897117 4 8 0 3.133869 5.686786 4.876764 5 1 0 3.390456 5.429203 3.965278 6 7 0 5.357698 7.367973 0.980741 7 7 0 4.538685 5.974597 2.543789 8 7 0 5.011179 7.105350 3.122090 9 7 0 2.005104 7.550185 8.468287 10 7 0 -0.404174 9.354715 15.459121 11 6 0 4.766614 6.183696 1.261117 12 6 0 5.489151 7.921433 2.171404 13 6 0 4.924872 7.275102 4.562739 14 6 0 3.516372 7.001182 5.052424 15 6 0 2.372898 8.051385 4.906469 16 6 0 1.033186 7.531604 4.539908 17 6 0 0.076973 8.365145 4.097097 18 6 0 0.271847 9.797735 4.214306 19 6 0 1.548564 10.216216 4.189074 20 6 0 2.585767 9.405061 4.366247 21 6 0 3.014537 7.630055 6.283711 22 6 0 2.263965 6.939207 7.351956 23 6 0 1.049631 5.495461 8.874055 24 6 0 1.314166 6.747659 9.348832 25 6 0 0.937960 7.291316 10.666854 26 6 0 0.268633 6.512018 11.616517 27 6 0 -0.078776 7.037724 12.848034 28 6 0 0.241592 8.363920 13.153335 29 6 0 0.910833 9.151730 12.213454 30 6 0 1.253446 8.616104 10.983765 31 6 0 -0.115854 8.912709 14.429322 32 1 0 4.496773 5.456333 0.509061 33 1 0 5.909617 8.892046 2.388618 34 1 0 0.829913 6.474741 4.644884 35 1 0 -0.578254 10.415010 4.498062 36 1 0 3.615481 8.436277 6.690831 37 1 0 0.527482 4.685065 9.359733 38 1 0 0.014722 5.481134 11.398193 39 1 0 -0.597064 6.426391 13.577609 40 1 0 1.158870 10.179872 12.450680 41 1 0 1.771700 9.219620 10.249446 42 1 0 5.255219 8.280365 4.805179 43 1 0 5.586404 6.550809 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163768 4.307098 0.981322 0.000000 6 N 7.591472 7.083824 4.047279 4.790699 4.066490 7 N 5.582216 6.116280 4.041866 2.738451 1.906966 8 N 5.633754 6.232460 2.971639 2.935217 2.479351 9 N 2.563262 5.673812 5.372876 4.200643 5.166706 10 N 9.355936 11.814217 12.314213 11.745541 12.724672 11 C 6.831497 6.636554 4.507071 3.998210 3.126590 12 C 6.899404 6.813581 2.997370 4.226106 3.719371 13 C 4.677094 6.147580 2.760002 2.414343 2.473608 14 C 3.359430 4.913992 2.964415 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484207 2.965991 16 C 3.605583 2.336963 3.596613 2.815971 3.210453 17 C 4.713311 1.342805 3.982361 4.138369 4.429029 18 C 5.633789 2.404867 3.561727 5.052714 5.373250 19 C 5.819260 3.570680 2.342941 4.847870 5.134019 20 C 5.125003 4.060428 1.354729 3.792968 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063071 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240332 7.745841 6.397005 7.375183 26 C 4.709671 8.104244 9.079967 7.369861 8.334249 27 C 6.083392 9.192946 10.122848 8.699843 9.670897 28 C 6.771022 9.507792 10.014756 9.167002 10.146343 29 C 6.299686 8.789720 8.827927 8.412773 9.382864 30 C 4.983863 7.644920 7.616175 7.029391 7.998893 31 C 8.201207 10.768165 11.271593 10.593329 11.572606 32 H 7.345232 6.948468 5.483661 4.581205 3.629065 33 H 7.405474 7.246349 2.706456 4.916232 4.563257 34 H 3.021472 2.588092 4.470585 2.445987 2.848050 35 H 6.255871 2.677680 4.492537 6.023236 6.394747 36 H 3.736156 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671960 8.121899 5.281450 6.152276 38 H 4.435974 8.097929 9.415696 7.231902 8.163730 39 H 6.781259 9.945383 11.136422 9.495872 10.454262 40 H 7.123351 9.275195 8.969582 9.025112 9.977518 41 H 4.914456 7.234794 6.692241 6.572833 7.515211 42 H 5.277485 6.488758 2.223842 3.351403 3.508832 43 H 4.675124 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708909 14.235970 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606471 13 C 3.609248 2.432408 1.453180 4.884058 12.306692 14 C 4.483706 2.896938 2.443663 3.775375 11.367020 15 C 4.978697 3.819154 3.322577 3.615663 10.989507 16 C 5.603200 4.324036 4.244565 4.046866 11.163286 17 C 6.212252 5.294748 5.184989 4.846560 11.415181 18 C 6.498120 5.967656 5.559059 5.113903 11.273825 19 C 5.737194 5.444182 4.775525 5.062391 11.470367 20 C 4.826488 4.347795 3.566401 4.539214 11.488870 21 C 5.803498 4.364697 3.775942 2.407842 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243986 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250391 1.377245 6.861856 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821631 10.041740 9.746746 3.742255 4.826925 27 C 13.057448 11.341457 10.977531 4.877228 3.506010 28 C 13.241544 11.693431 11.178498 5.071667 2.591397 29 C 12.211889 10.805457 10.181031 4.217659 3.507820 30 C 10.884080 9.434168 8.843577 2.833514 4.829293 31 C 14.601723 13.098210 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146983 3.227234 2.130130 7.349026 14.522949 34 H 5.892762 4.291821 4.494391 4.141988 11.258994 35 H 7.542646 7.051207 6.639948 5.535670 11.013599 36 H 6.064794 4.910206 4.056507 2.556917 9.689379 37 H 10.036758 8.013098 8.054162 3.344692 7.737968 38 H 11.858788 9.955411 9.802884 4.102066 5.627721 39 H 13.965202 12.178884 11.884075 5.842890 3.486026 40 H 12.533812 11.280690 10.550618 4.846733 3.489228 41 H 10.109247 8.807016 8.109474 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152066 2.772479 2.082459 5.053928 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744126 4.148313 2.689486 1.559411 0.000000 16 C 5.148380 5.061364 3.900197 2.590412 1.483027 17 C 5.898664 5.761670 4.990705 3.821323 2.454547 18 C 6.479625 5.908826 5.304312 4.364641 2.818376 19 C 5.932116 4.986507 4.493243 3.867051 2.425010 20 C 4.977461 3.930410 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576711 22 C 6.628149 6.180995 3.869493 2.619200 2.688720 23 C 8.499792 8.397630 6.063997 4.791332 4.901583 24 C 8.811844 8.385924 6.018479 4.834575 4.749233 25 C 10.215347 9.658315 7.290813 6.184999 5.984880 26 C 11.294864 10.883493 8.486380 7.339919 7.198773 27 C 12.588241 12.073656 9.681888 8.584751 8.372972 28 C 12.909456 12.179305 9.844642 8.843415 8.523552 29 C 11.984572 11.104836 8.841249 7.917957 7.532624 30 C 10.620209 9.802115 7.517129 6.550543 6.205288 31 C 14.306908 13.515001 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049549 4.422065 34 H 5.199250 5.469873 4.173250 2.767723 2.221494 35 H 7.546486 6.960220 6.336213 5.359804 3.803001 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004034 5.731560 5.879561 38 H 11.217593 11.002639 8.605308 7.405463 7.369509 39 H 13.435919 13.014556 10.605658 9.483118 9.308596 40 H 12.417390 11.380483 9.210867 8.390237 7.932178 41 H 9.948689 8.986629 6.786920 5.913915 5.502147 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647859 22 C 3.126238 4.172570 4.688770 4.610250 3.885672 23 C 4.788630 5.656896 6.389661 6.669596 6.161575 24 C 4.880499 5.632729 6.062405 6.221651 5.788343 25 C 6.132395 6.712385 6.954223 7.133688 6.846958 26 C 7.190444 7.746773 8.098683 8.397988 8.142801 27 C 8.396745 8.852412 9.070934 9.366356 9.200259 28 C 8.689677 9.057734 9.053340 9.246466 9.153799 29 C 7.843665 8.196908 8.050590 8.119760 8.027966 30 C 6.538191 6.990941 6.941567 6.986793 6.796254 31 C 10.051281 10.348521 10.260610 10.456198 10.431042 32 H 5.705341 6.392951 7.101170 6.700069 5.841428 33 H 5.500766 6.100513 5.994819 4.900393 3.901561 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720761 37 H 5.620430 6.437491 7.258111 7.640155 7.172852 38 H 7.230337 7.850312 8.384950 8.760426 8.453149 39 H 9.249824 9.700165 9.989615 10.349448 10.190784 40 H 8.343227 8.616617 8.292810 8.270871 8.245873 41 H 5.999469 6.438449 6.245533 6.145819 5.942148 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877456 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014565 6.460578 8.787328 8.611687 9.788202 34 H 2.965313 3.098463 4.346625 4.736678 6.078042 35 H 4.883919 5.320163 6.782425 6.368728 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853567 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206922 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074265 12.194209 12.177214 11.026453 9.779193 34 H 6.994290 8.272505 8.735494 8.028454 6.704194 35 H 8.162289 9.020952 8.932686 7.958677 6.975352 36 H 6.258318 7.315370 7.290564 6.190829 4.903145 37 H 2.915104 4.250976 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624814 9.730528 9.738333 8.632236 7.368977 43 H 8.453566 9.654845 9.879105 8.944833 7.635893 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127852 5.620324 6.061145 0.000000 35 H 10.054882 8.139810 6.990110 4.186910 0.000000 36 H 8.604306 6.918888 4.896919 3.974030 5.129429 37 H 6.632313 9.730597 9.760252 5.052149 7.595445 38 H 4.580447 11.775508 11.294093 6.874517 8.503327 39 H 2.671845 14.059699 13.176110 9.046114 9.917037 40 H 2.673134 13.268597 11.201481 8.646772 8.143527 41 H 4.596565 10.791823 8.889447 6.311295 6.326900 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231946 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622506 2.247658 0.000000 39 H 8.319429 4.699712 2.453089 0.000000 40 H 6.500071 6.336049 4.949236 4.294403 0.000000 41 H 4.083736 4.785589 4.287525 4.948721 2.478523 42 H 2.503744 7.484761 8.875040 10.707099 8.879295 43 H 3.185549 6.905733 8.517555 10.538181 9.360274 41 42 43 41 H 0.000000 42 H 6.531244 0.000000 43 H 6.982765 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988675467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000016 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2020 761. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000806 0.000000130 -0.000000280 2 9 0.000000472 0.000001543 -0.000000227 3 9 0.000001063 -0.000000233 0.000000338 4 8 -0.000000425 -0.000000064 -0.000000050 5 1 -0.000000490 -0.000000165 -0.000000214 6 7 0.000000458 -0.000000481 0.000000440 7 7 -0.000000228 -0.000000364 0.000000068 8 7 0.000000159 -0.000000576 0.000000170 9 7 -0.000000128 -0.000000099 0.000000007 10 7 -0.000000185 0.000000102 0.000000137 11 6 0.000000044 -0.000000327 -0.000000018 12 6 0.000000563 -0.000000654 0.000000220 13 6 0.000000141 -0.000000685 0.000000214 14 6 -0.000000203 -0.000000541 0.000000167 15 6 0.000000411 0.000000343 0.000000200 16 6 0.000000183 0.000000597 -0.000000145 17 6 0.000000486 0.000000957 -0.000000135 18 6 0.000001058 0.000001050 0.000000067 19 6 0.000001106 0.000000376 0.000000279 20 6 0.000000739 0.000000120 0.000000169 21 6 0.000000138 -0.000000160 -0.000000058 22 6 -0.000000356 -0.000000094 -0.000000044 23 6 -0.000000917 0.000000183 -0.000000285 24 6 -0.000000535 0.000000016 -0.000000201 25 6 -0.000000420 -0.000000002 -0.000000168 26 6 -0.000000822 0.000000175 -0.000000251 27 6 -0.000000709 0.000000095 -0.000000288 28 6 -0.000000259 0.000000069 -0.000000099 29 6 0.000000090 -0.000000140 -0.000000004 30 6 0.000000034 -0.000000049 0.000000047 31 6 -0.000000153 -0.000000082 -0.000000191 32 1 -0.000000217 -0.000000179 -0.000000025 33 1 0.000000847 -0.000000897 0.000000457 34 1 -0.000000209 0.000000728 -0.000000223 35 1 0.000001205 0.000001190 0.000000029 36 1 0.000000307 -0.000000519 0.000000247 37 1 -0.000001224 0.000000353 -0.000000447 38 1 -0.000001109 0.000000290 -0.000000405 39 1 -0.000000980 0.000000270 -0.000000349 40 1 0.000000406 -0.000000207 0.000000181 41 1 0.000000251 -0.000000219 0.000000134 42 1 0.000000441 -0.000000856 0.000000344 43 1 -0.000000226 -0.000000994 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001543 RMS 0.000000485 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 0.000000037 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= -1.68D-11 DEPred=-1.43D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00251 0.00304 0.00681 0.01097 Eigenvalues --- 0.01290 0.01471 0.01584 0.01661 0.01810 Eigenvalues --- 0.01886 0.01917 0.02014 0.02094 0.02106 Eigenvalues --- 0.02119 0.02158 0.02171 0.02194 0.02208 Eigenvalues --- 0.02224 0.02233 0.02246 0.02282 0.02384 Eigenvalues --- 0.02494 0.02543 0.02565 0.02590 0.02632 Eigenvalues --- 0.02838 0.03796 0.04489 0.05172 0.05707 Eigenvalues --- 0.05802 0.05863 0.06501 0.06671 0.07470 Eigenvalues --- 0.08142 0.08354 0.09229 0.10247 0.11992 Eigenvalues --- 0.13021 0.14069 0.15676 0.15840 0.15989 Eigenvalues --- 0.15994 0.16001 0.16005 0.16021 0.16077 Eigenvalues --- 0.16668 0.17847 0.18677 0.19270 0.21016 Eigenvalues --- 0.21814 0.22413 0.22700 0.22843 0.23738 Eigenvalues --- 0.23871 0.24201 0.24266 0.24463 0.24991 Eigenvalues --- 0.25088 0.25735 0.25853 0.26358 0.27335 Eigenvalues --- 0.29002 0.29852 0.30523 0.31761 0.32433 Eigenvalues --- 0.33231 0.34148 0.34358 0.34948 0.35045 Eigenvalues --- 0.35177 0.35281 0.35369 0.35411 0.35457 Eigenvalues --- 0.35476 0.35615 0.35622 0.35709 0.35866 Eigenvalues --- 0.36004 0.36229 0.36563 0.40168 0.41254 Eigenvalues --- 0.42480 0.42788 0.44286 0.46023 0.46184 Eigenvalues --- 0.46894 0.47749 0.48386 0.48763 0.49619 Eigenvalues --- 0.49901 0.51257 0.51769 0.52516 0.53231 Eigenvalues --- 0.54418 0.56405 0.56870 0.58706 0.60405 Eigenvalues --- 0.64951 0.67117 1.33505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.10287764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34041316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000039 0.000004 NO Predicted change in Energy=-1.376446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295344 7.292384 2 9 0 -1.137259 7.903313 3.757347 3 9 0 3.818462 9.714433 3.897115 4 8 0 3.133853 5.686785 4.876758 5 1 0 3.390432 5.429204 3.965269 6 7 0 5.357711 7.367962 0.980743 7 7 0 4.538660 5.974599 2.543782 8 7 0 5.011177 7.105339 3.122090 9 7 0 2.005101 7.550184 8.468286 10 7 0 -0.404187 9.354715 15.459117 11 6 0 4.766599 6.183698 1.261111 12 6 0 5.489172 7.921414 2.171409 13 6 0 4.924870 7.275087 4.562739 14 6 0 3.516367 7.001176 5.052423 15 6 0 2.372903 8.051392 4.906474 16 6 0 1.033185 7.531622 4.539914 17 6 0 0.076980 8.365171 4.097101 18 6 0 0.271866 9.797760 4.214309 19 6 0 1.548588 10.216228 4.189078 20 6 0 2.585784 9.405065 4.366250 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263962 6.939205 7.351955 23 6 0 1.049629 5.495459 8.874054 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268693 6.511994 11.616542 27 6 0 -0.078719 7.037700 12.848058 28 6 0 0.241585 8.363918 13.153333 29 6 0 0.910766 9.151749 12.213427 30 6 0 1.253382 8.616122 10.983738 31 6 0 -0.115865 8.912707 14.429319 32 1 0 4.496745 5.456343 0.509052 33 1 0 5.909660 8.892016 2.388628 34 1 0 0.829903 6.474762 4.644892 35 1 0 -0.578229 10.415043 4.498063 36 1 0 3.615493 8.436264 6.690835 37 1 0 0.527475 4.685065 9.359732 38 1 0 0.014837 5.481092 11.398241 39 1 0 -0.596959 6.426350 13.577654 40 1 0 1.158753 10.179908 12.450632 41 1 0 1.771589 9.219655 10.249401 42 1 0 5.255225 8.280346 4.805182 43 1 0 5.586395 6.550787 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220740 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844512 4.940494 4.201231 0.000000 5 H 3.741704 5.163761 4.307092 0.981322 0.000000 6 N 7.591475 7.083839 4.047276 4.790703 4.066492 7 N 5.582211 6.116268 4.041851 2.738448 1.906963 8 N 5.633751 6.232462 2.971634 2.935217 2.479353 9 N 2.563262 5.673806 5.372882 4.200644 5.166707 10 N 9.355936 11.814203 12.314222 11.745542 12.724673 11 C 6.831496 6.636552 4.507058 3.998211 3.126590 12 C 6.899406 6.813598 2.997374 4.226110 3.719375 13 C 4.677088 6.147580 2.760001 2.414343 2.473611 14 C 3.359427 4.913992 2.964416 1.380145 1.915426 15 C 3.709891 3.696438 2.423666 2.484209 2.965990 16 C 3.605590 2.336963 3.596613 2.815972 3.210450 17 C 4.713322 1.342804 3.982360 4.138369 4.429023 18 C 5.633803 2.404866 3.561727 5.052715 5.373244 19 C 5.819269 3.570678 2.342941 4.847869 5.134012 20 C 5.125009 4.060428 1.354729 3.792968 4.076237 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696199 2.907209 3.875394 23 C 1.715764 6.063080 7.087743 4.512092 5.438743 24 C 2.544561 6.213672 6.692869 4.943295 5.918780 25 C 3.990885 7.240328 7.745849 6.397005 7.375183 26 C 4.709670 8.104284 9.079980 7.369858 8.334247 27 C 6.083391 9.192977 10.122861 8.699840 9.670895 28 C 6.771021 9.507782 10.014765 9.167003 10.146344 29 C 6.299686 8.789669 8.827930 8.412776 9.382867 30 C 4.983863 7.644867 7.616177 7.029395 7.998897 31 C 8.201207 10.768152 11.271602 10.593330 11.572608 32 H 7.345230 6.948459 5.483646 4.581204 3.629063 33 H 7.405479 7.246378 2.706475 4.916238 4.563263 34 H 3.021475 2.588092 4.470585 2.445988 2.848050 35 H 6.255888 2.677679 4.492537 6.023238 6.394742 36 H 3.736154 5.610530 3.078926 3.329037 4.064698 37 H 2.446090 6.671970 8.121904 5.281449 6.152276 38 H 4.435973 8.098009 9.415712 7.231895 8.163725 39 H 6.781258 9.945440 11.136439 9.495868 10.454259 40 H 7.123350 9.275115 8.969581 9.025117 9.977523 41 H 4.914456 7.234702 6.692236 6.572840 7.515216 42 H 5.277480 6.488757 2.223844 3.351403 3.508834 43 H 4.675114 6.978205 3.801615 2.605729 2.691911 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708914 14.235968 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206055 14.606479 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483710 2.896933 2.443663 3.775375 11.367021 15 C 4.978707 3.819147 3.322579 3.615660 10.989502 16 C 5.603214 4.324028 4.244568 4.046860 11.163275 17 C 6.212265 5.294735 5.184990 4.846557 11.415171 18 C 6.498129 5.967642 5.559059 5.113905 11.273822 19 C 5.737199 5.444167 4.775523 5.062393 11.470367 20 C 4.826492 4.347782 3.566399 4.539216 11.488871 21 C 5.803501 4.364693 3.775942 2.407843 9.942344 22 C 7.095594 5.405853 5.046439 1.298653 8.870163 23 C 9.185326 7.243981 7.167334 2.302057 7.769844 24 C 9.314503 7.569921 7.250390 1.377245 6.861856 25 C 10.647105 8.982377 8.576081 2.457541 5.387464 26 C 11.821634 10.041733 9.746740 3.742254 4.826925 27 C 13.057451 11.341450 10.977526 4.877228 3.506011 28 C 13.241549 11.693428 11.178500 5.071668 2.591397 29 C 12.211896 10.805458 10.181040 4.217660 3.507820 30 C 10.884087 9.434170 8.843586 2.833515 4.829293 31 C 14.601728 13.098208 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349036 14.522962 34 H 5.892779 4.291819 4.494397 4.141976 11.258977 35 H 7.542654 7.051193 6.639948 5.535674 11.013596 36 H 6.064796 4.910202 4.056506 2.556919 9.689383 37 H 10.036761 8.013094 8.054160 3.344692 7.737966 38 H 11.858788 9.955399 9.802870 4.102064 5.627722 39 H 13.965203 12.178875 11.884066 5.842889 3.486027 40 H 12.533820 11.280695 10.550633 4.846734 3.489227 41 H 10.109256 8.807021 8.109489 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772487 2.082460 5.053928 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540598 0.000000 14 C 4.074972 3.610961 1.516145 0.000000 15 C 4.744126 4.148326 2.689487 1.559412 0.000000 16 C 5.148381 5.061380 3.900197 2.590411 1.483027 17 C 5.898661 5.761686 4.990705 3.821323 2.454547 18 C 6.479618 5.908840 5.304312 4.364643 2.818377 19 C 5.932107 4.986518 4.493241 3.867051 2.425009 20 C 4.977454 3.930421 3.169659 2.667490 1.472953 21 C 5.512547 4.808299 2.595595 1.470846 1.576709 22 C 6.628150 6.181001 3.869492 2.619200 2.688718 23 C 8.499791 8.397634 6.063993 4.791331 4.901586 24 C 8.811844 8.385929 6.018477 4.834574 4.749232 25 C 10.215347 9.658321 7.290813 6.184999 5.984878 26 C 11.294862 10.883493 8.486368 7.339915 7.198782 27 C 12.588240 12.073657 9.681879 8.584749 8.372980 28 C 12.909456 12.179312 9.844644 8.843416 8.523548 29 C 11.984574 11.104848 8.841262 7.917961 7.532609 30 C 10.620211 9.802127 7.517143 6.550546 6.205272 31 C 14.306909 13.515008 11.200009 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897945 5.530126 33 H 3.148471 1.079844 2.882886 4.049559 4.422086 34 H 5.199257 5.469891 4.173251 2.767722 2.221494 35 H 7.546478 6.960234 6.336214 5.359807 3.803003 36 H 5.990076 4.919447 2.755285 2.180298 2.208190 37 H 9.263031 9.314740 7.004030 5.731558 5.879564 38 H 11.217589 11.002634 8.605285 7.405456 7.369529 39 H 13.435917 13.014555 10.605642 9.483113 9.308609 40 H 12.417393 11.380499 9.210889 8.390243 7.932154 41 H 9.948692 8.986646 6.786947 5.913922 5.502117 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889205 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641265 3.735093 4.062468 3.636595 2.647861 22 C 3.126235 4.172570 4.688775 4.610253 3.885675 23 C 4.788633 5.656905 6.389675 6.669605 6.161582 24 C 4.880497 5.632731 6.062413 6.221656 5.788347 25 C 6.132390 6.712385 6.954228 7.133693 6.846962 26 C 7.190463 7.746807 8.098724 8.398018 8.142820 27 C 8.396759 8.852439 9.070969 9.366382 9.200275 28 C 8.689668 9.057728 9.053340 9.246468 9.153801 29 C 7.843634 8.196868 8.050554 8.119736 8.027954 30 C 6.538158 6.990899 6.941529 6.986766 6.796240 31 C 10.051271 10.348512 10.260608 10.456199 10.431044 32 H 5.705337 6.392941 7.101157 6.700054 5.841417 33 H 5.500791 6.100541 5.994847 4.900419 3.901584 34 H 1.081341 2.107277 3.396929 3.837036 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387891 4.377979 3.701238 2.720767 37 H 5.620434 6.437501 7.258125 7.640164 7.172859 38 H 7.230378 7.850377 8.385021 8.760476 8.453179 39 H 9.249851 9.700212 9.989670 10.349488 10.190808 40 H 8.343180 8.616553 8.292746 8.270827 8.245850 41 H 5.999411 6.438372 6.245455 6.145763 5.942117 42 H 4.296112 5.227121 5.242666 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409578 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398223 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349117 9.047508 9.483566 10.918471 33 H 5.014575 6.460588 8.787335 8.611695 9.788211 34 H 2.965309 3.098455 4.346623 4.736669 6.078031 35 H 4.883924 5.320169 6.782443 6.368739 7.078876 36 H 1.084839 2.122475 4.471961 3.900315 4.928370 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926516 6.141673 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762175 4.151188 6.480614 6.206920 7.346848 43 H 3.051760 4.063335 6.029621 6.067308 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384346 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654238 12.787011 11.411514 33 H 11.074268 12.194213 12.177225 11.026471 9.779210 34 H 6.994301 8.272510 8.735479 8.028419 6.704158 35 H 8.162341 9.020996 8.932687 7.958634 6.975307 36 H 6.258313 7.315366 7.290567 6.190839 4.903156 37 H 2.915104 4.250974 5.292173 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730518 9.738336 8.632251 7.368993 43 H 8.453544 9.654827 9.879107 8.944855 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464234 4.163290 0.000000 34 H 10.127836 5.620327 6.061170 0.000000 35 H 10.054881 8.139796 6.990138 4.186910 0.000000 36 H 8.604310 6.918886 4.896927 3.974027 5.129437 37 H 6.632311 9.730597 9.760258 5.052148 7.595463 38 H 4.580447 11.775506 11.294089 6.874550 8.503415 39 H 2.671845 14.059697 13.176110 9.046133 9.917106 40 H 2.673134 13.268594 11.201504 8.646724 8.143449 41 H 4.596565 10.791820 8.889472 6.311238 6.326807 42 H 11.039587 5.196828 2.577238 4.782187 6.219361 43 H 11.231949 4.791817 3.555709 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622495 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083757 4.785586 4.287525 4.948721 2.478523 42 H 2.503741 7.484757 8.875016 10.707083 8.879320 43 H 3.185545 6.905726 8.517513 10.538152 9.360310 41 42 43 41 H 0.000000 42 H 6.531273 0.000000 43 H 6.982809 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987453588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000037 0.000029 -0.000019 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000920 0.000000024 -0.000000228 2 9 0.000000261 0.000001387 -0.000000297 3 9 0.000001019 -0.000000285 0.000000381 4 8 -0.000000503 -0.000000267 -0.000000447 5 1 -0.000000548 0.000000013 0.000000255 6 7 0.000000505 -0.000000436 -0.000000045 7 7 -0.000000114 -0.000000362 -0.000000047 8 7 0.000000156 -0.000000538 0.000000184 9 7 -0.000000193 -0.000000110 0.000000010 10 7 -0.000000054 -0.000000152 -0.000000285 11 6 -0.000000140 -0.000000521 0.000000279 12 6 0.000000501 -0.000000728 0.000000586 13 6 0.000000029 -0.000000772 0.000000192 14 6 0.000000045 0.000000126 -0.000000023 15 6 0.000000309 -0.000000224 -0.000000257 16 6 0.000000119 0.000000810 -0.000000078 17 6 0.000000651 0.000001139 -0.000000050 18 6 0.000000971 0.000000727 0.000000141 19 6 0.000001116 0.000000887 0.000000048 20 6 0.000000968 -0.000000040 0.000000420 21 6 0.000000054 -0.000000389 0.000000318 22 6 -0.000000141 -0.000000040 -0.000000096 23 6 -0.000000849 0.000000263 -0.000000426 24 6 -0.000000477 0.000000049 -0.000000088 25 6 -0.000000420 0.000000126 -0.000000113 26 6 -0.000000697 0.000000157 -0.000000427 27 6 -0.000000761 0.000000273 -0.000000103 28 6 -0.000000317 -0.000000119 -0.000000054 29 6 0.000000104 0.000000038 0.000000160 30 6 -0.000000072 -0.000000312 -0.000000066 31 6 -0.000000260 0.000000224 0.000000137 32 1 -0.000000157 -0.000000117 -0.000000039 33 1 0.000000834 -0.000000782 0.000000498 34 1 -0.000000165 0.000000666 -0.000000267 35 1 0.000001250 0.000001218 0.000000076 36 1 0.000000323 -0.000000422 0.000000181 37 1 -0.000001262 0.000000289 -0.000000463 38 1 -0.000001166 0.000000279 -0.000000408 39 1 -0.000001007 0.000000283 -0.000000383 40 1 0.000000436 -0.000000263 0.000000188 41 1 0.000000321 -0.000000193 0.000000126 42 1 0.000000419 -0.000000869 0.000000361 43 1 -0.000000167 -0.000001038 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000498 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 0.000000064 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 2.50D-11 DEPred=-1.38D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00091 0.00254 0.00330 0.00716 0.01103 Eigenvalues --- 0.01311 0.01465 0.01579 0.01673 0.01810 Eigenvalues --- 0.01891 0.01919 0.01997 0.02093 0.02105 Eigenvalues --- 0.02119 0.02167 0.02172 0.02204 0.02208 Eigenvalues --- 0.02233 0.02234 0.02249 0.02300 0.02389 Eigenvalues --- 0.02496 0.02542 0.02573 0.02595 0.02627 Eigenvalues --- 0.02838 0.03817 0.04484 0.05200 0.05707 Eigenvalues --- 0.05806 0.05876 0.06532 0.06684 0.07467 Eigenvalues --- 0.08262 0.08469 0.09208 0.10193 0.11977 Eigenvalues --- 0.13118 0.13722 0.15777 0.15846 0.15990 Eigenvalues --- 0.15993 0.16001 0.16005 0.16019 0.16075 Eigenvalues --- 0.16696 0.17878 0.18680 0.19268 0.21053 Eigenvalues --- 0.21927 0.22477 0.22656 0.22870 0.23797 Eigenvalues --- 0.23872 0.24243 0.24270 0.24482 0.24994 Eigenvalues --- 0.25092 0.25630 0.25888 0.26389 0.27683 Eigenvalues --- 0.28900 0.29841 0.30687 0.31770 0.32432 Eigenvalues --- 0.33247 0.34113 0.34360 0.34989 0.35090 Eigenvalues --- 0.35217 0.35308 0.35372 0.35419 0.35454 Eigenvalues --- 0.35477 0.35614 0.35635 0.35715 0.35869 Eigenvalues --- 0.36002 0.36221 0.36670 0.40479 0.41695 Eigenvalues --- 0.42615 0.42825 0.44523 0.46024 0.46198 Eigenvalues --- 0.46861 0.47767 0.48439 0.48905 0.49464 Eigenvalues --- 0.49822 0.51281 0.51856 0.52539 0.53431 Eigenvalues --- 0.54451 0.56380 0.56988 0.58745 0.60479 Eigenvalues --- 0.64946 0.67287 1.32839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.57070141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51194 0.48806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00000 0.00352 D91 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.323648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295344 7.292384 2 9 0 -1.137260 7.903294 3.757344 3 9 0 3.818454 9.714438 3.897119 4 8 0 3.133861 5.686785 4.876761 5 1 0 3.390445 5.429203 3.965274 6 7 0 5.357702 7.367968 0.980741 7 7 0 4.538674 5.974597 2.543785 8 7 0 5.011178 7.105345 3.122090 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404181 9.354716 15.459119 11 6 0 4.766607 6.183697 1.261113 12 6 0 5.489159 7.921424 2.171406 13 6 0 4.924871 7.275094 4.562739 14 6 0 3.516370 7.001179 5.052423 15 6 0 2.372901 8.051388 4.906471 16 6 0 1.033186 7.531613 4.539910 17 6 0 0.076977 8.365158 4.097099 18 6 0 0.271857 9.797748 4.214309 19 6 0 1.548576 10.216223 4.189078 20 6 0 2.585776 9.405063 4.366250 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049629 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268664 6.512006 11.616530 27 6 0 -0.078747 7.037713 12.848046 28 6 0 0.241589 8.363920 13.153333 29 6 0 0.910799 9.151740 12.213440 30 6 0 1.253414 8.616113 10.983751 31 6 0 -0.115859 8.912709 14.429320 32 1 0 4.496760 5.456337 0.509057 33 1 0 5.909634 8.892033 2.388623 34 1 0 0.829909 6.474751 4.644886 35 1 0 -0.578241 10.415026 4.498064 36 1 0 3.615487 8.436270 6.690833 37 1 0 0.527475 4.685065 9.359732 38 1 0 0.014781 5.481112 11.398218 39 1 0 -0.597010 6.426371 13.577632 40 1 0 1.158811 10.179890 12.450655 41 1 0 1.771644 9.219637 10.249422 42 1 0 5.255223 8.280355 4.805181 43 1 0 5.586400 6.550797 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083829 4.047279 4.790701 4.066491 7 N 5.582214 6.116275 4.041861 2.738450 1.906965 8 N 5.633754 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673810 5.372877 4.200644 5.166707 10 N 9.355936 11.814210 12.314214 11.745542 12.724673 11 C 6.831497 6.636552 4.507067 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226108 3.719372 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373247 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063075 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745843 6.397005 7.375183 26 C 4.709671 8.104265 9.079972 7.369860 8.334249 27 C 6.083392 9.192962 10.122852 8.699842 9.670897 28 C 6.771022 9.507788 10.014757 9.167003 10.146344 29 C 6.299686 8.789694 8.827926 8.412774 9.382865 30 C 4.983863 7.644893 7.616173 7.029393 7.998895 31 C 8.201207 10.768159 11.271594 10.593330 11.572607 32 H 7.345232 6.948464 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706464 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.097970 9.415703 7.231899 8.163728 39 H 6.781259 9.945413 11.136429 9.495870 10.454261 40 H 7.123350 9.275155 8.969577 9.025114 9.977520 41 H 4.914456 7.234747 6.692235 6.572836 7.515213 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819151 3.322577 3.615662 10.989505 16 C 5.603205 4.324032 4.244565 4.046864 11.163281 17 C 6.212256 5.294742 5.184988 4.846559 11.415175 18 C 6.498123 5.967650 5.559058 5.113904 11.273821 19 C 5.737196 5.444176 4.775524 5.062392 11.470365 20 C 4.826490 4.347790 3.566400 4.539214 11.488869 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506011 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211892 10.805458 10.181035 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829293 31 C 14.601725 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892767 4.291819 4.494393 4.141984 11.258988 35 H 7.542649 7.051201 6.639947 5.535671 11.013595 36 H 6.064795 4.910205 4.056506 2.556917 9.689381 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802877 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280693 10.550625 4.846733 3.489227 41 H 10.109251 8.807019 8.109481 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772482 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898662 5.761676 4.990705 3.821323 2.454547 18 C 6.479622 5.908831 5.304312 4.364642 2.818376 19 C 5.932113 4.986511 4.493242 3.867051 2.425010 20 C 4.977459 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372976 28 C 12.909456 12.179307 9.844643 8.843416 8.523550 29 C 11.984573 11.104841 8.841256 7.917959 7.532616 30 C 10.620210 9.802120 7.517136 6.550544 6.205280 31 C 14.306909 13.515004 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049553 4.422073 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546483 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314739 7.004033 5.731560 5.879562 38 H 11.217592 11.002636 8.605297 7.405460 7.369520 39 H 13.435919 13.014555 10.605650 9.483116 9.308603 40 H 12.417391 11.380490 9.210878 8.390240 7.932166 41 H 9.948690 8.986636 6.786933 5.913918 5.502131 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610252 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788344 25 C 6.132394 6.712385 6.954224 7.133689 6.846958 26 C 7.190455 7.746791 8.098703 8.398002 8.142809 27 C 8.396753 8.852426 9.070950 9.366368 9.200266 28 C 8.689673 9.057731 9.053339 9.246465 9.153798 29 C 7.843650 8.196887 8.050569 8.119745 8.027958 30 C 6.538175 6.990920 6.941546 6.986777 6.796245 31 C 10.051276 10.348516 10.260607 10.456197 10.431041 32 H 5.705339 6.392947 7.101165 6.700064 5.841424 33 H 5.500775 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230359 7.850346 8.384985 8.760451 8.453164 39 H 9.249839 9.700189 9.989641 10.349467 10.190795 40 H 8.343203 8.616584 8.292775 8.270846 8.245859 41 H 5.999440 6.438409 6.245492 6.145789 5.942130 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787331 8.611690 9.788205 34 H 2.965312 3.098461 4.346625 4.736676 6.078039 35 H 4.883921 5.320165 6.782431 6.368732 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074265 12.194210 12.177218 11.026460 9.779200 34 H 6.994298 8.272510 8.735489 8.028438 6.704178 35 H 8.162314 9.020972 8.932684 7.958653 6.975327 36 H 6.258315 7.315367 7.290565 6.190833 4.903150 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730523 9.738335 8.632243 7.368985 43 H 8.453556 9.654837 9.879107 8.944845 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127846 5.620325 6.061154 0.000000 35 H 10.054879 8.139804 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129432 37 H 6.632313 9.730598 9.760255 5.052149 7.595451 38 H 4.580447 11.775508 11.294090 6.874536 8.503370 39 H 2.671845 14.059699 13.176109 9.046126 9.917070 40 H 2.673134 13.268596 11.201491 8.646749 8.143485 41 H 4.596565 10.791822 8.889458 6.311268 6.326850 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231949 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500078 6.336047 4.949237 4.294403 0.000000 41 H 4.083746 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875028 10.707091 8.879307 43 H 3.185548 6.905731 8.517535 10.538168 9.360293 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982788 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988221965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000017 -0.000013 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2130 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 0.000000123 -0.000000290 2 9 0.000000403 0.000001502 -0.000000248 3 9 0.000000961 -0.000000294 0.000000362 4 8 -0.000000500 -0.000000161 -0.000000119 5 1 -0.000000509 -0.000000120 -0.000000124 6 7 0.000000471 -0.000000530 0.000000324 7 7 -0.000000280 -0.000000402 0.000000032 8 7 0.000000162 -0.000000585 0.000000210 9 7 -0.000000148 -0.000000101 -0.000000036 10 7 -0.000000167 0.000000062 0.000000072 11 6 0.000000015 -0.000000265 0.000000056 12 6 0.000000580 -0.000000683 0.000000236 13 6 0.000000121 -0.000000708 0.000000239 14 6 -0.000000043 -0.000000325 0.000000058 15 6 0.000000382 0.000000220 0.000000114 16 6 0.000000176 0.000000616 -0.000000095 17 6 0.000000446 0.000000982 -0.000000116 18 6 0.000001062 0.000001035 0.000000027 19 6 0.000001219 0.000000373 0.000000257 20 6 0.000000852 0.000000218 0.000000175 21 6 0.000000062 -0.000000212 0.000000104 22 6 -0.000000277 -0.000000070 -0.000000061 23 6 -0.000000910 0.000000180 -0.000000315 24 6 -0.000000499 0.000000031 -0.000000182 25 6 -0.000000434 0.000000038 -0.000000136 26 6 -0.000000783 0.000000157 -0.000000192 27 6 -0.000000622 0.000000339 -0.000000183 28 6 -0.000000309 0.000000071 0.000000019 29 6 -0.000000067 -0.000000201 0.000000175 30 6 -0.000000037 -0.000000036 0.000000061 31 6 -0.000000074 -0.000000170 -0.000000477 32 1 -0.000000200 -0.000000147 -0.000000011 33 1 0.000000868 -0.000000859 0.000000474 34 1 -0.000000196 0.000000679 -0.000000229 35 1 0.000001179 0.000001224 0.000000061 36 1 0.000000317 -0.000000493 0.000000213 37 1 -0.000001236 0.000000315 -0.000000444 38 1 -0.000001072 0.000000257 -0.000000396 39 1 -0.000000916 0.000000257 -0.000000381 40 1 0.000000367 -0.000000243 0.000000127 41 1 0.000000229 -0.000000196 0.000000100 42 1 0.000000428 -0.000000859 0.000000341 43 1 -0.000000192 -0.000001017 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000482 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 0.000000086 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= 1.09D-11 DEPred=-1.32D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00080 0.00285 0.00301 0.00666 0.01116 Eigenvalues --- 0.01293 0.01496 0.01583 0.01639 0.01810 Eigenvalues --- 0.01891 0.01917 0.01993 0.02104 0.02106 Eigenvalues --- 0.02119 0.02159 0.02171 0.02191 0.02209 Eigenvalues --- 0.02224 0.02233 0.02248 0.02294 0.02380 Eigenvalues --- 0.02499 0.02547 0.02569 0.02592 0.02650 Eigenvalues --- 0.02839 0.03750 0.04626 0.05249 0.05721 Eigenvalues --- 0.05805 0.05870 0.06509 0.06703 0.07462 Eigenvalues --- 0.08190 0.08429 0.09231 0.10047 0.11797 Eigenvalues --- 0.13059 0.14250 0.15692 0.15853 0.15989 Eigenvalues --- 0.15994 0.16001 0.16006 0.16024 0.16083 Eigenvalues --- 0.16644 0.17865 0.18806 0.19313 0.21026 Eigenvalues --- 0.21814 0.22359 0.22749 0.22888 0.23781 Eigenvalues --- 0.23896 0.24249 0.24295 0.24444 0.24993 Eigenvalues --- 0.25105 0.25803 0.25956 0.26396 0.27549 Eigenvalues --- 0.29148 0.29838 0.30640 0.31729 0.32472 Eigenvalues --- 0.33222 0.34148 0.34365 0.34977 0.35091 Eigenvalues --- 0.35243 0.35299 0.35388 0.35414 0.35472 Eigenvalues --- 0.35477 0.35610 0.35639 0.35703 0.35869 Eigenvalues --- 0.36004 0.36218 0.36671 0.40506 0.41342 Eigenvalues --- 0.42597 0.42796 0.44328 0.46032 0.46211 Eigenvalues --- 0.46905 0.47959 0.48448 0.48828 0.49649 Eigenvalues --- 0.49855 0.51216 0.51849 0.52495 0.53338 Eigenvalues --- 0.54466 0.56434 0.56804 0.58755 0.60327 Eigenvalues --- 0.64967 0.67288 1.34125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.98461783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32898 0.67102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 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D92 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.061133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295343 7.292383 2 9 0 -1.137257 7.903314 3.757348 3 9 0 3.818466 9.714435 3.897124 4 8 0 3.133855 5.686784 4.876758 5 1 0 3.390436 5.429203 3.965270 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538664 5.974596 2.543781 8 7 0 5.011176 7.105339 3.122088 9 7 0 2.005105 7.550181 8.468287 10 7 0 -0.404192 9.354718 15.459113 11 6 0 4.766598 6.183697 1.261110 12 6 0 5.489162 7.921418 2.171406 13 6 0 4.924872 7.275085 4.562738 14 6 0 3.516370 7.001175 5.052423 15 6 0 2.372905 8.051389 4.906473 16 6 0 1.033188 7.531621 4.539913 17 6 0 0.076983 8.365172 4.097103 18 6 0 0.271869 9.797760 4.214315 19 6 0 1.548590 10.216230 4.189084 20 6 0 2.585786 9.405065 4.366255 21 6 0 3.014542 7.630048 6.283713 22 6 0 2.263965 6.939202 7.351956 23 6 0 1.049626 5.495460 8.874053 24 6 0 1.314165 6.747655 9.348832 25 6 0 0.937959 7.291313 10.666854 26 6 0 0.268694 6.511994 11.616543 27 6 0 -0.078719 7.037702 12.848058 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910764 9.151751 12.213424 30 6 0 1.253381 8.616123 10.983737 31 6 0 -0.115868 8.912710 14.429316 32 1 0 4.496746 5.456342 0.509051 33 1 0 5.909643 8.892023 2.388625 34 1 0 0.829906 6.474760 4.644887 35 1 0 -0.578226 10.415042 4.498071 36 1 0 3.615495 8.436263 6.690836 37 1 0 0.527468 4.685067 9.359729 38 1 0 0.014840 5.481091 11.398243 39 1 0 -0.596958 6.426352 13.577654 40 1 0 1.158750 10.179910 12.450629 41 1 0 1.771588 9.219655 10.249399 42 1 0 5.255229 8.280343 4.805182 43 1 0 5.586397 6.550784 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163764 4.307095 0.981322 0.000000 6 N 7.591474 7.083829 4.047279 4.790701 4.066491 7 N 5.582214 6.116272 4.041859 2.738450 1.906964 8 N 5.633753 6.232459 2.971636 2.935217 2.479352 9 N 2.563262 5.673807 5.372877 4.200644 5.166707 10 N 9.355936 11.814198 12.314212 11.745542 12.724673 11 C 6.831497 6.636550 4.507065 3.998211 3.126591 12 C 6.899406 6.813587 2.997372 4.226108 3.719373 13 C 4.677091 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210451 17 C 4.713319 1.342805 3.982361 4.138368 4.429025 18 C 5.633798 2.404866 3.561727 5.052714 5.373246 19 C 5.819266 3.570680 2.342941 4.847870 5.134015 20 C 5.125007 4.060428 1.354730 3.792968 4.076239 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438744 24 C 2.544561 6.213671 6.692864 4.943295 5.918780 25 C 3.990885 7.240327 7.745842 6.397006 7.375183 26 C 4.709670 8.104284 9.079974 7.369859 8.334248 27 C 6.083392 9.192975 10.122853 8.699841 9.670896 28 C 6.771022 9.507778 10.014756 9.167003 10.146344 29 C 6.299686 8.789665 8.827921 8.412776 9.382867 30 C 4.983863 7.644864 7.616169 7.029395 7.998896 31 C 8.201207 10.768148 11.271592 10.593331 11.572607 32 H 7.345232 6.948460 5.483655 4.581205 3.629065 33 H 7.405476 7.246361 2.706465 4.916235 4.563260 34 H 3.021475 2.588092 4.470586 2.445987 2.848049 35 H 6.255881 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281451 6.152277 38 H 4.435974 8.098010 9.415708 7.231896 8.163726 39 H 6.781259 9.945439 11.136432 9.495869 10.454260 40 H 7.123350 9.275110 8.969570 9.025117 9.977522 41 H 4.914456 7.234698 6.692227 6.572839 7.515216 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675119 6.978204 3.801614 2.605728 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896935 2.443663 3.775375 11.367021 15 C 4.978700 3.819149 3.322577 3.615661 10.989501 16 C 5.603205 4.324030 4.244565 4.046862 11.163274 17 C 6.212256 5.294739 5.184988 4.846557 11.415166 18 C 6.498122 5.967647 5.559057 5.113902 11.273812 19 C 5.737195 5.444173 4.775523 5.062391 11.470358 20 C 4.826489 4.347788 3.566399 4.539213 11.488865 21 C 5.803499 4.364695 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041735 9.746741 3.742254 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506010 28 C 13.241547 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181040 4.217660 3.507820 30 C 10.884084 9.434172 8.843586 2.833515 4.829293 31 C 14.601725 13.098210 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892769 4.291818 4.494393 4.141982 11.258980 35 H 7.542647 7.051197 6.639946 5.535670 11.013583 36 H 6.064795 4.910204 4.056506 2.556918 9.689383 37 H 10.036760 8.013097 8.054162 3.344692 7.737966 38 H 11.858787 9.955402 9.802871 4.102064 5.627721 39 H 13.965201 12.178878 11.884067 5.842889 3.486026 40 H 12.533817 11.280697 10.550632 4.846734 3.489227 41 H 10.109253 8.807023 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152065 2.772482 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148318 2.689486 1.559411 0.000000 16 C 5.148379 5.061370 3.900197 2.590412 1.483027 17 C 5.898660 5.761676 4.990705 3.821323 2.454547 18 C 6.479619 5.908831 5.304311 4.364642 2.818376 19 C 5.932110 4.986511 4.493242 3.867051 2.425010 20 C 4.977457 3.930415 3.169659 2.667489 1.472953 21 C 5.512547 4.808296 2.595596 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385927 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294863 10.883491 8.486369 7.339916 7.198783 27 C 12.588240 12.073655 9.681880 8.584749 8.372980 28 C 12.909456 12.179309 9.844646 8.843416 8.523548 29 C 11.984573 11.104845 8.841264 7.917961 7.532608 30 C 10.620210 9.802124 7.517144 6.550546 6.205271 31 C 14.306909 13.515005 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199252 5.469881 4.173250 2.767722 2.221494 35 H 7.546479 6.960225 6.336214 5.359805 3.803002 36 H 5.990076 4.919445 2.755287 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217590 11.002632 8.605287 7.405457 7.369530 39 H 13.435918 13.014552 10.605644 9.483114 9.308609 40 H 12.417392 11.380495 9.210891 8.390243 7.932153 41 H 9.948691 8.986642 6.786948 5.913922 5.502116 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788632 5.656901 6.389668 6.669600 6.161578 24 C 4.880498 5.632729 6.062408 6.221653 5.788344 25 C 6.132391 6.712382 6.954222 7.133688 6.846957 26 C 7.190465 7.746805 8.098719 8.398014 8.142816 27 C 8.396759 8.852436 9.070962 9.366376 9.200271 28 C 8.689668 9.057723 9.053332 9.246461 9.153796 29 C 7.843633 8.196863 8.050544 8.119727 8.027947 30 C 6.538157 6.990895 6.941520 6.986759 6.796234 31 C 10.051270 10.348507 10.260599 10.456191 10.431037 32 H 5.705337 6.392943 7.101161 6.700060 5.841421 33 H 5.500777 6.100525 5.994831 4.900404 3.901571 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258116 7.640159 7.172854 38 H 7.230380 7.850377 8.385017 8.760474 8.453176 39 H 9.249852 9.700210 9.989663 10.349483 10.190803 40 H 8.343178 8.616547 8.292735 8.270817 8.245842 41 H 5.999410 6.438367 6.245446 6.145755 5.942110 42 H 4.296112 5.227122 5.242666 4.226867 2.929775 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483567 10.918473 33 H 5.014569 6.460583 8.787331 8.611691 9.788206 34 H 2.965312 3.098460 4.346625 4.736674 6.078035 35 H 4.883921 5.320166 6.782434 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029626 6.067312 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074263 12.194209 12.177220 11.026465 9.779205 34 H 6.994307 8.272515 8.735483 8.028422 6.704161 35 H 8.162334 9.020987 8.932676 7.958622 6.975296 36 H 6.258312 7.315366 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730520 9.738337 8.632252 7.368994 43 H 8.453548 9.654832 9.879112 8.944860 7.635921 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127839 5.620324 6.061156 0.000000 35 H 10.054869 8.139800 6.990122 4.186910 0.000000 36 H 8.604309 6.918887 4.896922 3.974028 5.129432 37 H 6.632312 9.730598 9.760255 5.052148 7.595452 38 H 4.580447 11.775508 11.294086 6.874556 8.503409 39 H 2.671845 14.059699 13.176106 9.046138 9.917097 40 H 2.673134 13.268594 11.201498 8.646726 8.143435 41 H 4.596565 10.791820 8.889466 6.311241 6.326796 42 H 11.039588 5.196828 2.577238 4.782187 6.219361 43 H 11.231955 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949237 4.294403 0.000000 41 H 4.083756 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875017 10.707084 8.879321 43 H 3.185549 6.905732 8.517517 10.538156 9.360316 41 42 43 41 H 0.000000 42 H 6.531275 0.000000 43 H 6.982814 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989447811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000020 0.000016 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2849 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000114 -0.000000276 2 9 0.000000381 0.000001485 -0.000000254 3 9 0.000001070 -0.000000244 0.000000342 4 8 -0.000000481 -0.000000110 -0.000000121 5 1 -0.000000507 -0.000000165 -0.000000134 6 7 0.000000445 -0.000000496 0.000000238 7 7 -0.000000157 -0.000000322 0.000000050 8 7 0.000000182 -0.000000589 0.000000179 9 7 -0.000000154 -0.000000102 0.000000007 10 7 -0.000000131 0.000000014 -0.000000024 11 6 -0.000000010 -0.000000380 0.000000083 12 6 0.000000502 -0.000000674 0.000000392 13 6 0.000000083 -0.000000724 0.000000183 14 6 -0.000000075 -0.000000244 0.000000107 15 6 0.000000347 0.000000076 0.000000084 16 6 0.000000131 0.000000667 -0.000000133 17 6 0.000000597 0.000001033 -0.000000086 18 6 0.000001007 0.000000950 0.000000073 19 6 0.000001086 0.000000530 0.000000221 20 6 0.000000824 0.000000085 0.000000253 21 6 0.000000125 -0.000000254 0.000000054 22 6 -0.000000325 -0.000000071 -0.000000069 23 6 -0.000000902 0.000000208 -0.000000331 24 6 -0.000000517 0.000000041 -0.000000180 25 6 -0.000000429 0.000000040 -0.000000146 26 6 -0.000000806 0.000000176 -0.000000296 27 6 -0.000000727 0.000000174 -0.000000246 28 6 -0.000000276 0.000000031 -0.000000068 29 6 0.000000091 -0.000000111 0.000000064 30 6 0.000000023 -0.000000121 0.000000031 31 6 -0.000000191 -0.000000000 -0.000000096 32 1 -0.000000192 -0.000000162 -0.000000032 33 1 0.000000858 -0.000000843 0.000000468 34 1 -0.000000184 0.000000719 -0.000000237 35 1 0.000001231 0.000001196 0.000000045 36 1 0.000000323 -0.000000490 0.000000221 37 1 -0.000001223 0.000000320 -0.000000444 38 1 -0.000001136 0.000000286 -0.000000412 39 1 -0.000000998 0.000000274 -0.000000370 40 1 0.000000431 -0.000000233 0.000000183 41 1 0.000000285 -0.000000217 0.000000138 42 1 0.000000427 -0.000000865 0.000000349 43 1 -0.000000203 -0.000001003 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= -3.91D-11 DEPred=-4.06D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00096 0.00132 0.00341 0.00722 0.01100 Eigenvalues --- 0.01317 0.01459 0.01590 0.01673 0.01810 Eigenvalues --- 0.01890 0.01919 0.01992 0.02093 0.02107 Eigenvalues --- 0.02119 0.02167 0.02171 0.02204 0.02208 Eigenvalues --- 0.02232 0.02234 0.02248 0.02308 0.02394 Eigenvalues --- 0.02502 0.02543 0.02574 0.02592 0.02629 Eigenvalues --- 0.02826 0.03834 0.04538 0.05171 0.05716 Eigenvalues --- 0.05816 0.05882 0.06543 0.06689 0.07460 Eigenvalues --- 0.08325 0.08525 0.09169 0.10087 0.12047 Eigenvalues --- 0.13116 0.13443 0.15784 0.15849 0.15991 Eigenvalues --- 0.15993 0.16001 0.16004 0.16017 0.16080 Eigenvalues --- 0.16697 0.17888 0.18759 0.19293 0.21048 Eigenvalues --- 0.21952 0.22463 0.22672 0.22879 0.23805 Eigenvalues --- 0.23863 0.24250 0.24290 0.24481 0.24984 Eigenvalues --- 0.25030 0.25456 0.25902 0.26421 0.27891 Eigenvalues --- 0.28802 0.29816 0.30692 0.31726 0.32444 Eigenvalues --- 0.33248 0.34085 0.34355 0.34998 0.35072 Eigenvalues --- 0.35231 0.35325 0.35383 0.35437 0.35458 Eigenvalues --- 0.35477 0.35603 0.35645 0.35717 0.35871 Eigenvalues --- 0.36002 0.36211 0.36691 0.40626 0.41517 Eigenvalues --- 0.42705 0.42833 0.44543 0.46032 0.46217 Eigenvalues --- 0.46853 0.47852 0.48457 0.48931 0.49294 Eigenvalues --- 0.49766 0.51289 0.51870 0.52558 0.53538 Eigenvalues --- 0.54483 0.56392 0.57044 0.58781 0.60487 Eigenvalues --- 0.64976 0.67391 1.30758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.96921793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85619 0.14381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.042006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295344 7.292383 2 9 0 -1.137258 7.903312 3.757347 3 9 0 3.818463 9.714436 3.897122 4 8 0 3.133855 5.686784 4.876759 5 1 0 3.390436 5.429203 3.965271 6 7 0 5.357704 7.367964 0.980741 7 7 0 4.538665 5.974596 2.543782 8 7 0 5.011176 7.105340 3.122089 9 7 0 2.005103 7.550182 8.468287 10 7 0 -0.404188 9.354717 15.459115 11 6 0 4.766601 6.183697 1.261111 12 6 0 5.489164 7.921418 2.171407 13 6 0 4.924871 7.275087 4.562738 14 6 0 3.516369 7.001176 5.052423 15 6 0 2.372904 8.051390 4.906472 16 6 0 1.033187 7.531620 4.539911 17 6 0 0.076981 8.365170 4.097102 18 6 0 0.271867 9.797759 4.214314 19 6 0 1.548588 10.216229 4.189083 20 6 0 2.585784 9.405065 4.366253 21 6 0 3.014540 7.630049 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049626 5.495460 8.874053 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268690 6.511996 11.616541 27 6 0 -0.078722 7.037703 12.848057 28 6 0 0.241585 8.363919 13.153332 29 6 0 0.910769 9.151749 12.213427 30 6 0 1.253385 8.616121 10.983739 31 6 0 -0.115865 8.912709 14.429317 32 1 0 4.496749 5.456340 0.509053 33 1 0 5.909646 8.892023 2.388626 34 1 0 0.829905 6.474759 4.644886 35 1 0 -0.578229 10.415040 4.498070 36 1 0 3.615492 8.436264 6.690835 37 1 0 0.527470 4.685066 9.359730 38 1 0 0.014833 5.481094 11.398240 39 1 0 -0.596964 6.426354 13.577652 40 1 0 1.158758 10.179907 12.450633 41 1 0 1.771595 9.219653 10.249402 42 1 0 5.255227 8.280346 4.805182 43 1 0 5.586397 6.550787 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163764 4.307095 0.981322 0.000000 6 N 7.591474 7.083832 4.047279 4.790702 4.066492 7 N 5.582213 6.116272 4.041858 2.738449 1.906964 8 N 5.633753 6.232460 2.971636 2.935217 2.479352 9 N 2.563262 5.673807 5.372878 4.200644 5.166706 10 N 9.355936 11.814202 12.314214 11.745542 12.724673 11 C 6.831497 6.636552 4.507065 3.998211 3.126591 12 C 6.899406 6.813590 2.997373 4.226109 3.719374 13 C 4.677091 6.147579 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596613 2.815971 3.210451 17 C 4.713319 1.342805 3.982361 4.138369 4.429026 18 C 5.633798 2.404866 3.561727 5.052714 5.373246 19 C 5.819266 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063077 7.087740 4.512093 5.438743 24 C 2.544561 6.213672 6.692865 4.943295 5.918780 25 C 3.990885 7.240328 7.745844 6.397005 7.375183 26 C 4.709670 8.104282 9.079975 7.369858 8.334247 27 C 6.083392 9.192975 10.122855 8.699841 9.670896 28 C 6.771022 9.507781 10.014758 9.167003 10.146344 29 C 6.299686 8.789670 8.827923 8.412776 9.382866 30 C 4.983863 7.644869 7.616171 7.029395 7.998896 31 C 8.201207 10.768151 11.271594 10.593330 11.572607 32 H 7.345232 6.948462 5.483654 4.581205 3.629064 33 H 7.405477 7.246365 2.706468 4.916235 4.563261 34 H 3.021476 2.588092 4.470585 2.445987 2.848049 35 H 6.255881 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671965 8.121901 5.281450 6.152276 38 H 4.435974 8.098006 9.415708 7.231896 8.163726 39 H 6.781258 9.945437 11.136433 9.495868 10.454259 40 H 7.123350 9.275117 8.969573 9.025116 9.977522 41 H 4.914456 7.234705 6.692230 6.572838 7.515215 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675118 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708912 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483709 2.896935 2.443663 3.775375 11.367021 15 C 4.978702 3.819149 3.322577 3.615661 10.989503 16 C 5.603207 4.324030 4.244565 4.046862 11.163276 17 C 6.212259 5.294740 5.184988 4.846557 11.415169 18 C 6.498126 5.967647 5.559058 5.113902 11.273815 19 C 5.737198 5.444173 4.775524 5.062391 11.470361 20 C 4.826491 4.347788 3.566400 4.539213 11.488867 21 C 5.803500 4.364694 3.775942 2.407843 9.942344 22 C 7.095593 5.405854 5.046439 1.298653 8.870162 23 C 9.185324 7.243983 7.167334 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982378 8.576081 2.457541 5.387463 26 C 11.821632 10.041735 9.746740 3.742254 4.826925 27 C 13.057449 11.341452 10.977526 4.877228 3.506010 28 C 13.241547 11.693430 11.178500 5.071668 2.591397 29 C 12.211894 10.805459 10.181039 4.217660 3.507820 30 C 10.884084 9.434171 8.843585 2.833515 4.829292 31 C 14.601726 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349031 14.522957 34 H 5.892770 4.291818 4.494393 4.141982 11.258983 35 H 7.542651 7.051198 6.639947 5.535669 11.013587 36 H 6.064795 4.910204 4.056506 2.556918 9.689382 37 H 10.036760 8.013096 8.054161 3.344692 7.737966 38 H 11.858787 9.955401 9.802872 4.102064 5.627721 39 H 13.965202 12.178877 11.884067 5.842889 3.486026 40 H 12.533817 11.280695 10.550631 4.846734 3.489227 41 H 10.109253 8.807022 8.109488 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152064 2.772483 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148319 2.689486 1.559411 0.000000 16 C 5.148380 5.061372 3.900197 2.590412 1.483027 17 C 5.898661 5.761679 4.990705 3.821323 2.454547 18 C 6.479621 5.908834 5.304312 4.364642 2.818376 19 C 5.932111 4.986514 4.493242 3.867051 2.425010 20 C 4.977457 3.930417 3.169659 2.667489 1.472953 21 C 5.512547 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063995 4.791332 4.901585 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294862 10.883491 8.486369 7.339916 7.198783 27 C 12.588240 12.073655 9.681880 8.584749 8.372980 28 C 12.909456 12.179309 9.844644 8.843416 8.523549 29 C 11.984573 11.104845 8.841262 7.917960 7.532610 30 C 10.620210 9.802124 7.517142 6.550546 6.205273 31 C 14.306909 13.515005 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049554 4.422076 34 H 5.199252 5.469882 4.173250 2.767722 2.221494 35 H 7.546481 6.960228 6.336214 5.359805 3.803002 36 H 5.990076 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314739 7.004032 5.731559 5.879563 38 H 11.217590 11.002633 8.605287 7.405457 7.369529 39 H 13.435918 13.014553 10.605643 9.483114 9.308609 40 H 12.417392 11.380495 9.210888 8.390242 7.932155 41 H 9.948691 8.986642 6.786945 5.913921 5.502118 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610252 3.885673 23 C 4.788633 5.656902 6.389668 6.669601 6.161579 24 C 4.880498 5.632730 6.062408 6.221653 5.788344 25 C 6.132392 6.712383 6.954223 7.133689 6.846958 26 C 7.190464 7.746805 8.098717 8.398013 8.142816 27 C 8.396760 8.852436 9.070962 9.366376 9.200271 28 C 8.689670 9.057726 9.053334 9.246463 9.153797 29 C 7.843637 8.196868 8.050549 8.119731 8.027950 30 C 6.538160 6.990899 6.941524 6.986762 6.796237 31 C 10.051272 10.348510 10.260602 10.456193 10.431039 32 H 5.705338 6.392945 7.101162 6.700061 5.841422 33 H 5.500779 6.100528 5.994835 4.900408 3.901574 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620433 6.437496 7.258117 7.640159 7.172855 38 H 7.230378 7.850374 8.385014 8.760471 8.453175 39 H 9.249852 9.700208 9.989662 10.349482 10.190803 40 H 8.343183 8.616553 8.292742 8.270822 8.245846 41 H 5.999415 6.438373 6.245453 6.145760 5.942114 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014570 6.460583 8.787332 8.611691 9.788207 34 H 2.965312 3.098460 4.346626 4.736675 6.078037 35 H 4.883921 5.320165 6.782434 6.368732 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480615 6.206921 7.346848 43 H 3.051762 4.063337 6.029625 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074264 12.194209 12.177220 11.026465 9.779205 34 H 6.994307 8.272516 8.735485 8.028426 6.704165 35 H 8.162332 9.020986 8.932679 7.958627 6.975301 36 H 6.258312 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730519 9.738336 8.632250 7.368992 43 H 8.453548 9.654830 9.879109 8.944856 7.635917 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127841 5.620324 6.061158 0.000000 35 H 10.054872 8.139802 6.990126 4.186910 0.000000 36 H 8.604309 6.918887 4.896923 3.974029 5.129432 37 H 6.632312 9.730598 9.760256 5.052150 7.595453 38 H 4.580447 11.775508 11.294087 6.874555 8.503405 39 H 2.671844 14.059699 13.176107 9.046138 9.917095 40 H 2.673134 13.268595 11.201498 8.646730 8.143443 41 H 4.596565 10.791820 8.889466 6.311245 6.326803 42 H 11.039587 5.196828 2.577238 4.782186 6.219361 43 H 11.231952 4.791814 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500085 6.336046 4.949236 4.294403 0.000000 41 H 4.083755 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875018 10.707084 8.879319 43 H 3.185548 6.905730 8.517517 10.538156 9.360311 41 42 43 41 H 0.000000 42 H 6.531272 0.000000 43 H 6.982809 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988776036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000846 0.000000145 -0.000000273 2 9 0.000000374 0.000001481 -0.000000262 3 9 0.000001116 -0.000000229 0.000000347 4 8 -0.000000504 -0.000000094 -0.000000106 5 1 -0.000000483 -0.000000114 -0.000000125 6 7 0.000000418 -0.000000464 0.000000191 7 7 -0.000000122 -0.000000348 0.000000061 8 7 0.000000164 -0.000000623 0.000000178 9 7 -0.000000132 -0.000000116 -0.000000025 10 7 -0.000000156 0.000000029 -0.000000014 11 6 -0.000000031 -0.000000366 0.000000107 12 6 0.000000516 -0.000000683 0.000000412 13 6 0.000000089 -0.000000751 0.000000174 14 6 -0.000000044 -0.000000232 0.000000072 15 6 0.000000309 -0.000000001 0.000000030 16 6 0.000000150 0.000000676 -0.000000126 17 6 0.000000620 0.000001115 -0.000000071 18 6 0.000000943 0.000000831 0.000000093 19 6 0.000001059 0.000000641 0.000000196 20 6 0.000000847 0.000000013 0.000000290 21 6 0.000000081 -0.000000253 0.000000067 22 6 -0.000000235 -0.000000080 -0.000000062 23 6 -0.000000926 0.000000177 -0.000000328 24 6 -0.000000498 0.000000030 -0.000000150 25 6 -0.000000428 0.000000031 -0.000000139 26 6 -0.000000778 0.000000156 -0.000000253 27 6 -0.000000693 0.000000187 -0.000000246 28 6 -0.000000283 0.000000034 -0.000000077 29 6 0.000000050 -0.000000131 0.000000056 30 6 -0.000000013 -0.000000072 0.000000033 31 6 -0.000000165 -0.000000018 -0.000000120 32 1 -0.000000186 -0.000000144 -0.000000026 33 1 0.000000852 -0.000000832 0.000000453 34 1 -0.000000182 0.000000731 -0.000000226 35 1 0.000001249 0.000001196 0.000000034 36 1 0.000000314 -0.000000486 0.000000213 37 1 -0.000001248 0.000000327 -0.000000449 38 1 -0.000001115 0.000000279 -0.000000402 39 1 -0.000000977 0.000000264 -0.000000362 40 1 0.000000405 -0.000000221 0.000000169 41 1 0.000000264 -0.000000208 0.000000128 42 1 0.000000432 -0.000000873 0.000000348 43 1 -0.000000208 -0.000001001 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.36D-12 DEPred=-1.04D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00092 0.00248 0.00291 0.00693 0.01103 Eigenvalues --- 0.01303 0.01470 0.01590 0.01653 0.01811 Eigenvalues --- 0.01894 0.01916 0.01991 0.02102 0.02105 Eigenvalues --- 0.02119 0.02165 0.02171 0.02199 0.02208 Eigenvalues --- 0.02231 0.02233 0.02250 0.02334 0.02390 Eigenvalues --- 0.02496 0.02543 0.02567 0.02602 0.02638 Eigenvalues --- 0.02842 0.03785 0.04575 0.05190 0.05713 Eigenvalues --- 0.05810 0.05864 0.06501 0.06689 0.07461 Eigenvalues --- 0.08201 0.08396 0.09219 0.10184 0.11997 Eigenvalues --- 0.12890 0.14036 0.15665 0.15834 0.15992 Eigenvalues --- 0.15995 0.16001 0.16004 0.16021 0.16089 Eigenvalues --- 0.16685 0.17889 0.18824 0.19362 0.20978 Eigenvalues --- 0.21778 0.22365 0.22719 0.22867 0.23735 Eigenvalues --- 0.23896 0.24205 0.24293 0.24462 0.24994 Eigenvalues --- 0.25118 0.25632 0.25926 0.26415 0.27634 Eigenvalues --- 0.28982 0.29819 0.30427 0.31737 0.32492 Eigenvalues --- 0.33205 0.34131 0.34353 0.34978 0.35070 Eigenvalues --- 0.35149 0.35300 0.35370 0.35417 0.35466 Eigenvalues --- 0.35477 0.35591 0.35624 0.35713 0.35869 Eigenvalues --- 0.36004 0.36214 0.36611 0.40155 0.40903 Eigenvalues --- 0.42451 0.42771 0.44280 0.46030 0.46215 Eigenvalues --- 0.46868 0.47771 0.48417 0.48862 0.49548 Eigenvalues --- 0.49830 0.51261 0.51841 0.52572 0.53283 Eigenvalues --- 0.54406 0.56431 0.56795 0.58769 0.60357 Eigenvalues --- 0.64966 0.67247 1.33182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.22423112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38362 0.61638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.202594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295343 7.292383 2 9 0 -1.137255 7.903314 3.757347 3 9 0 3.818467 9.714437 3.897129 4 8 0 3.133856 5.686784 4.876758 5 1 0 3.390438 5.429202 3.965270 6 7 0 5.357695 7.367967 0.980739 7 7 0 4.538668 5.974594 2.543782 8 7 0 5.011176 7.105339 3.122088 9 7 0 2.005106 7.550180 8.468288 10 7 0 -0.404194 9.354719 15.459112 11 6 0 4.766598 6.183696 1.261110 12 6 0 5.489156 7.921420 2.171405 13 6 0 4.924873 7.275085 4.562737 14 6 0 3.516371 7.001175 5.052423 15 6 0 2.372906 8.051389 4.906474 16 6 0 1.033189 7.531621 4.539913 17 6 0 0.076984 8.365172 4.097103 18 6 0 0.271870 9.797760 4.214316 19 6 0 1.548591 10.216230 4.189086 20 6 0 2.585787 9.405065 4.366257 21 6 0 3.014543 7.630047 6.283713 22 6 0 2.263966 6.939202 7.351956 23 6 0 1.049626 5.495459 8.874053 24 6 0 1.314166 6.747655 9.348832 25 6 0 0.937959 7.291313 10.666854 26 6 0 0.268693 6.511995 11.616542 27 6 0 -0.078721 7.037702 12.848057 28 6 0 0.241582 8.363920 13.153330 29 6 0 0.910765 9.151751 12.213424 30 6 0 1.253383 8.616122 10.983737 31 6 0 -0.115869 8.912711 14.429314 32 1 0 4.496747 5.456339 0.509052 33 1 0 5.909634 8.892027 2.388623 34 1 0 0.829907 6.474760 4.644887 35 1 0 -0.578226 10.415041 4.498072 36 1 0 3.615496 8.436262 6.690836 37 1 0 0.527467 4.685066 9.359729 38 1 0 0.014838 5.481091 11.398242 39 1 0 -0.596961 6.426353 13.577653 40 1 0 1.158751 10.179909 12.450629 41 1 0 1.771591 9.219654 10.249399 42 1 0 5.255230 8.280343 4.805182 43 1 0 5.586398 6.550783 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163765 4.307098 0.981322 0.000000 6 N 7.591473 7.083822 4.047280 4.790700 4.066490 7 N 5.582215 6.116274 4.041864 2.738450 1.906965 8 N 5.633753 6.232457 2.971638 2.935217 2.479351 9 N 2.563262 5.673808 5.372874 4.200644 5.166707 10 N 9.355936 11.814197 12.314208 11.745542 12.724673 11 C 6.831497 6.636548 4.507070 3.998210 3.126590 12 C 6.899404 6.813580 2.997372 4.226107 3.719371 13 C 4.677092 6.147578 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605588 2.336963 3.596614 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138368 4.429027 18 C 5.633798 2.404866 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134018 20 C 5.125007 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041729 4.696193 2.907209 3.875394 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692861 4.943295 5.918781 25 C 3.990885 7.240327 7.745839 6.397006 7.375183 26 C 4.709671 8.104283 9.079971 7.369859 8.334248 27 C 6.083392 9.192975 10.122850 8.699841 9.670896 28 C 6.771022 9.507778 10.014752 9.167003 10.146344 29 C 6.299686 8.789665 8.827917 8.412776 9.382867 30 C 4.983863 7.644865 7.616165 7.029395 7.998896 31 C 8.201207 10.768147 11.271588 10.593331 11.572608 32 H 7.345232 6.948460 5.483660 4.581205 3.629064 33 H 7.405475 7.246351 2.706460 4.916233 4.563258 34 H 3.021476 2.588092 4.470586 2.445987 2.848050 35 H 6.255881 2.677679 4.492537 6.023236 6.394745 36 H 3.736155 5.610529 3.078917 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281451 6.152278 38 H 4.435974 8.098009 9.415705 7.231897 8.163727 39 H 6.781259 9.945438 11.136429 9.495869 10.454260 40 H 7.123350 9.275111 8.969566 9.025117 9.977522 41 H 4.914456 7.234699 6.692223 6.572839 7.515216 42 H 5.277483 6.488757 2.223842 3.351403 3.508832 43 H 4.675120 6.978204 3.801614 2.605728 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633338 6.149487 0.000000 10 N 15.708909 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432408 1.453180 4.884060 12.306698 14 C 4.483707 2.896936 2.443663 3.775375 11.367021 15 C 4.978697 3.819151 3.322576 3.615661 10.989500 16 C 5.603200 4.324032 4.244564 4.046863 11.163273 17 C 6.212250 5.294742 5.184986 4.846558 11.415165 18 C 6.498117 5.967649 5.559056 5.113902 11.273810 19 C 5.737192 5.444177 4.775523 5.062390 11.470355 20 C 4.826487 4.347791 3.566400 4.539212 11.488862 21 C 5.803498 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769844 24 C 9.314500 7.569924 7.250391 1.377245 6.861855 25 C 10.647101 8.982380 8.576081 2.457541 5.387463 26 C 11.821630 10.041736 9.746741 3.742254 4.826925 27 C 13.057447 11.341453 10.977527 4.877228 3.506010 28 C 13.241545 11.693431 11.178500 5.071668 2.591397 29 C 12.211891 10.805461 10.181040 4.217660 3.507820 30 C 10.884082 9.434173 8.843585 2.833515 4.829292 31 C 14.601723 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349028 14.522954 34 H 5.892764 4.291820 4.494392 4.141982 11.258980 35 H 7.542642 7.051200 6.639945 5.535671 11.013581 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013098 8.054162 3.344692 7.737967 38 H 11.858785 9.955403 9.802872 4.102064 5.627721 39 H 13.965200 12.178878 11.884067 5.842889 3.486026 40 H 12.533815 11.280697 10.550632 4.846734 3.489227 41 H 10.109251 8.807024 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111548 43 H 4.152065 2.772480 2.082459 5.053931 12.336919 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744125 4.148314 2.689486 1.559411 0.000000 16 C 5.148378 5.061365 3.900196 2.590411 1.483026 17 C 5.898658 5.761670 4.990704 3.821323 2.454546 18 C 6.479619 5.908825 5.304311 4.364642 2.818376 19 C 5.932111 4.986507 4.493243 3.867052 2.425011 20 C 4.977458 3.930411 3.169660 2.667489 1.472953 21 C 5.512547 4.808294 2.595596 1.470846 1.576710 22 C 6.628149 6.180996 3.869494 2.619200 2.688719 23 C 8.499792 8.397631 6.063996 4.791332 4.901585 24 C 8.811844 8.385925 6.018479 4.834575 4.749232 25 C 10.215347 9.658317 7.290815 6.184999 5.984878 26 C 11.294862 10.883489 8.486370 7.339916 7.198782 27 C 12.588240 12.073654 9.681881 8.584749 8.372979 28 C 12.909456 12.179307 9.844646 8.843416 8.523547 29 C 11.984573 11.104843 8.841264 7.917960 7.532607 30 C 10.620210 9.802122 7.517144 6.550546 6.205270 31 C 14.306908 13.515003 11.200011 10.235879 9.880302 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882886 4.049551 4.422069 34 H 5.199250 5.469876 4.173250 2.767722 2.221494 35 H 7.546479 6.960219 6.336214 5.359805 3.803002 36 H 5.990076 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217590 11.002631 8.605288 7.405457 7.369530 39 H 13.435918 13.014551 10.605645 9.483114 9.308609 40 H 12.417391 11.380493 9.210891 8.390242 7.932152 41 H 9.948691 8.986640 6.786948 5.913921 5.502115 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126237 4.172571 4.688772 4.610252 3.885672 23 C 4.788632 5.656901 6.389667 6.669600 6.161577 24 C 4.880498 5.632729 6.062407 6.221652 5.788342 25 C 6.132391 6.712382 6.954221 7.133687 6.846956 26 C 7.190464 7.746805 8.098717 8.398012 8.142814 27 C 8.396759 8.852436 9.070960 9.366374 9.200268 28 C 8.689667 9.057723 9.053330 9.246459 9.153793 29 C 7.843633 8.196863 8.050543 8.119726 8.027945 30 C 6.538157 6.990895 6.941520 6.986757 6.796232 31 C 10.051269 10.348506 10.260597 10.456188 10.431035 32 H 5.705337 6.392943 7.101162 6.700063 5.841424 33 H 5.500770 6.100515 5.994821 4.900395 3.901564 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720762 37 H 5.620432 6.437495 7.258115 7.640158 7.172853 38 H 7.230380 7.850377 8.385016 8.760472 8.453174 39 H 9.249851 9.700208 9.989661 10.349481 10.190801 40 H 8.343178 8.616547 8.292734 8.270815 8.245840 41 H 5.999410 6.438368 6.245446 6.145754 5.942109 42 H 4.296112 5.227121 5.242666 4.226867 2.929775 43 H 4.684980 5.877454 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918472 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965312 3.098460 4.346625 4.736674 6.078036 35 H 4.883922 5.320167 6.782434 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346850 43 H 3.051763 4.063338 6.029627 6.067313 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074261 12.194207 12.177217 11.026462 9.779202 34 H 6.994307 8.272515 8.735483 8.028423 6.704162 35 H 8.162333 9.020986 8.932675 7.958622 6.975296 36 H 6.258312 7.315366 7.290566 6.190838 4.903155 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730520 9.738338 8.632252 7.368994 43 H 8.453550 9.654833 9.879113 8.944861 7.635921 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127839 5.620323 6.061150 0.000000 35 H 10.054867 8.139801 6.990112 4.186909 0.000000 36 H 8.604309 6.918887 4.896920 3.974029 5.129433 37 H 6.632312 9.730598 9.760254 5.052149 7.595451 38 H 4.580447 11.775508 11.294084 6.874556 8.503408 39 H 2.671845 14.059699 13.176104 9.046137 9.917095 40 H 2.673134 13.268594 11.201495 8.646726 8.143435 41 H 4.596565 10.791820 8.889462 6.311241 6.326797 42 H 11.039589 5.196828 2.577239 4.782186 6.219361 43 H 11.231956 4.791812 3.555716 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500085 6.336046 4.949236 4.294403 0.000000 41 H 4.083755 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484761 8.875018 10.707085 8.879321 43 H 3.185549 6.905733 8.517518 10.538158 9.360316 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982814 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990221199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000001 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000800 0.000000160 -0.000000263 2 9 0.000000359 0.000001467 -0.000000261 3 9 0.000001066 -0.000000238 0.000000292 4 8 -0.000000454 -0.000000087 -0.000000126 5 1 -0.000000510 -0.000000130 -0.000000116 6 7 0.000000638 -0.000000531 0.000000081 7 7 -0.000000287 -0.000000064 0.000000079 8 7 0.000000099 -0.000000702 0.000000100 9 7 -0.000000170 -0.000000066 -0.000000074 10 7 -0.000000103 0.000000006 0.000000036 11 6 -0.000000077 -0.000000479 0.000000149 12 6 0.000000544 -0.000000726 0.000000648 13 6 0.000000074 -0.000000725 0.000000117 14 6 -0.000000055 -0.000000245 0.000000099 15 6 0.000000305 -0.000000051 0.000000110 16 6 0.000000050 0.000000741 -0.000000182 17 6 0.000000768 0.000001094 -0.000000026 18 6 0.000000862 0.000000823 0.000000088 19 6 0.000000941 0.000000687 0.000000177 20 6 0.000001024 -0.000000025 0.000000330 21 6 0.000000084 -0.000000233 0.000000038 22 6 -0.000000303 -0.000000099 -0.000000084 23 6 -0.000000888 0.000000158 -0.000000331 24 6 -0.000000530 0.000000015 -0.000000161 25 6 -0.000000445 0.000000057 -0.000000148 26 6 -0.000000863 0.000000172 -0.000000239 27 6 -0.000000706 0.000000329 -0.000000211 28 6 -0.000000288 0.000000054 -0.000000000 29 6 0.000000040 -0.000000209 0.000000190 30 6 0.000000025 -0.000000063 0.000000075 31 6 -0.000000144 -0.000000090 -0.000000361 32 1 -0.000000189 -0.000000150 -0.000000055 33 1 0.000000899 -0.000000838 0.000000443 34 1 -0.000000174 0.000000747 -0.000000232 35 1 0.000001290 0.000001184 0.000000028 36 1 0.000000319 -0.000000487 0.000000223 37 1 -0.000001220 0.000000313 -0.000000435 38 1 -0.000001150 0.000000280 -0.000000430 39 1 -0.000000987 0.000000278 -0.000000402 40 1 0.000000447 -0.000000263 0.000000168 41 1 0.000000299 -0.000000218 0.000000127 42 1 0.000000422 -0.000000872 0.000000354 43 1 -0.000000212 -0.000000976 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001467 RMS 0.000000492 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 0.000000075 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= 4.09D-12 DEPred=-3.20D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00144 0.00327 0.00744 0.01086 Eigenvalues --- 0.01297 0.01471 0.01591 0.01695 0.01820 Eigenvalues --- 0.01901 0.01915 0.01991 0.02095 0.02105 Eigenvalues --- 0.02122 0.02168 0.02171 0.02207 0.02220 Eigenvalues --- 0.02233 0.02244 0.02247 0.02299 0.02400 Eigenvalues --- 0.02502 0.02544 0.02568 0.02599 0.02666 Eigenvalues --- 0.02831 0.03876 0.04603 0.05258 0.05722 Eigenvalues --- 0.05839 0.05925 0.06550 0.06792 0.07485 Eigenvalues --- 0.08341 0.08704 0.09241 0.10535 0.11932 Eigenvalues --- 0.13125 0.14080 0.15793 0.15879 0.15992 Eigenvalues --- 0.16001 0.16004 0.16006 0.16021 0.16091 Eigenvalues --- 0.16891 0.17869 0.18806 0.19433 0.21119 Eigenvalues --- 0.21983 0.22509 0.22657 0.22910 0.23862 Eigenvalues --- 0.23933 0.24281 0.24346 0.24481 0.24991 Eigenvalues --- 0.25103 0.25647 0.25917 0.26460 0.27988 Eigenvalues --- 0.29185 0.29818 0.30751 0.31733 0.32512 Eigenvalues --- 0.33277 0.34092 0.34361 0.35014 0.35087 Eigenvalues --- 0.35258 0.35327 0.35399 0.35447 0.35470 Eigenvalues --- 0.35480 0.35613 0.35644 0.35804 0.35884 Eigenvalues --- 0.36007 0.36208 0.36730 0.40726 0.41876 Eigenvalues --- 0.42749 0.44330 0.44378 0.46061 0.46240 Eigenvalues --- 0.46884 0.48009 0.48539 0.49104 0.49610 Eigenvalues --- 0.49837 0.51334 0.51955 0.52796 0.53551 Eigenvalues --- 0.54595 0.56453 0.56979 0.58864 0.60571 Eigenvalues --- 0.64966 0.67357 1.32478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.40405668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37999 0.62001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 -0.00000 0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 -0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 -0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 -0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 -0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 -0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 -0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 -0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 -0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 -0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 -0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 -0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 -0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 -0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 -0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 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 0.000015 0.000004 NO Predicted change in Energy=-1.232302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295341 7.292384 2 9 0 -1.137260 7.903322 3.757356 3 9 0 3.818466 9.714431 3.897116 4 8 0 3.133851 5.686782 4.876756 5 1 0 3.390424 5.429205 3.965264 6 7 0 5.357719 7.367961 0.980742 7 7 0 4.538645 5.974605 2.543775 8 7 0 5.011175 7.105337 3.122087 9 7 0 2.005102 7.550181 8.468286 10 7 0 -0.404195 9.354719 15.459111 11 6 0 4.766591 6.183704 1.261105 12 6 0 5.489184 7.921408 2.171410 13 6 0 4.924870 7.275081 4.562737 14 6 0 3.516368 7.001173 5.052422 15 6 0 2.372905 8.051390 4.906474 16 6 0 1.033186 7.531624 4.539915 17 6 0 0.076982 8.365177 4.097109 18 6 0 0.271871 9.797765 4.214321 19 6 0 1.548593 10.216231 4.189088 20 6 0 2.585788 9.405064 4.366254 21 6 0 3.014542 7.630046 6.283712 22 6 0 2.263964 6.939202 7.351955 23 6 0 1.049628 5.495458 8.874054 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268711 6.511988 11.616550 27 6 0 -0.078704 7.037696 12.848064 28 6 0 0.241580 8.363921 13.153329 29 6 0 0.910744 9.151757 12.213415 30 6 0 1.253362 8.616129 10.983728 31 6 0 -0.115871 8.912711 14.429314 32 1 0 4.496729 5.456355 0.509043 33 1 0 5.909684 8.892004 2.388634 34 1 0 0.829902 6.474764 4.644890 35 1 0 -0.578222 10.415049 4.498080 36 1 0 3.615497 8.436259 6.690836 37 1 0 0.527471 4.685065 9.359731 38 1 0 0.014872 5.481080 11.398256 39 1 0 -0.596929 6.426342 13.577666 40 1 0 1.158716 10.179921 12.450613 41 1 0 1.771556 9.219665 10.249384 42 1 0 5.255228 8.280339 4.805182 43 1 0 5.586394 6.550779 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967678 5.278149 0.000000 4 O 2.844513 4.940495 4.201232 0.000000 5 H 3.741705 5.163759 4.307090 0.981322 0.000000 6 N 7.591481 7.083851 4.047278 4.790708 4.066497 7 N 5.582211 6.116259 4.041842 2.738447 1.906962 8 N 5.633753 6.232463 2.971632 2.935218 2.479355 9 N 2.563262 5.673800 5.372882 4.200644 5.166707 10 N 9.355935 11.814187 12.314219 11.745542 12.724673 11 C 6.831499 6.636551 4.507053 3.998213 3.126593 12 C 6.899411 6.813612 2.997381 4.226114 3.719379 13 C 4.677089 6.147580 2.760002 2.414343 2.473612 14 C 3.359428 4.913992 2.964417 1.380145 1.915426 15 C 3.709892 3.696438 2.423666 2.484208 2.965986 16 C 3.605591 2.336962 3.596612 2.815972 3.210446 17 C 4.713322 1.342805 3.982359 4.138369 4.429020 18 C 5.633801 2.404866 3.561727 5.052715 5.373241 19 C 5.819267 3.570678 2.342941 4.847869 5.134010 20 C 5.125009 4.060428 1.354729 3.792968 4.076235 21 C 2.870410 4.867711 3.269067 2.402090 3.218725 22 C 1.744267 5.041725 4.696199 2.907209 3.875394 23 C 1.715764 6.063076 7.087744 4.512093 5.438744 24 C 2.544561 6.213666 6.692869 4.943296 5.918781 25 C 3.990885 7.240319 7.745848 6.397006 7.375183 26 C 4.709670 8.104288 9.079981 7.369858 8.334247 27 C 6.083391 9.192977 10.122861 8.699841 9.670896 28 C 6.771021 9.507768 10.014763 9.167004 10.146344 29 C 6.299686 8.789644 8.827926 8.412777 9.382867 30 C 4.983863 7.644843 7.616174 7.029397 7.998897 31 C 8.201207 10.768137 11.271599 10.593331 11.572607 32 H 7.345233 6.948454 5.483638 4.581206 3.629065 33 H 7.405485 7.246400 2.706492 4.916243 4.563268 34 H 3.021478 2.588092 4.470584 2.445988 2.848045 35 H 6.255885 2.677679 4.492537 6.023237 6.394739 36 H 3.736154 5.610528 3.078927 3.329037 4.064698 37 H 2.446090 6.671965 8.121905 5.281450 6.152277 38 H 4.435974 8.098026 9.415715 7.231895 8.163725 39 H 6.781258 9.945447 11.136440 9.495868 10.454259 40 H 7.123350 9.275081 8.969575 9.025119 9.977523 41 H 4.914456 7.234666 6.692230 6.572841 7.515217 42 H 5.277480 6.488758 2.223846 3.351403 3.508835 43 H 4.675115 6.978205 3.801616 2.605729 2.691914 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633333 6.149488 0.000000 10 N 15.708916 14.235967 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206058 14.606481 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483713 2.896930 2.443663 3.775375 11.367021 15 C 4.978711 3.819138 3.322577 3.615659 10.989500 16 C 5.603221 4.324018 4.244568 4.046858 11.163269 17 C 6.212276 5.294726 5.184991 4.846551 11.415157 18 C 6.498141 5.967633 5.559060 5.113896 11.273804 19 C 5.737209 5.444159 4.775524 5.062386 11.470353 20 C 4.826498 4.347773 3.566399 4.539213 11.488865 21 C 5.803505 4.364689 3.775942 2.407843 9.942344 22 C 7.095598 5.405850 5.046439 1.298653 8.870162 23 C 9.185331 7.243981 7.167335 2.302057 7.769844 24 C 9.314507 7.569920 7.250391 1.377245 6.861855 25 C 10.647108 8.982375 8.576082 2.457541 5.387463 26 C 11.821637 10.041731 9.746739 3.742254 4.826925 27 C 13.057454 11.341448 10.977526 4.877227 3.506010 28 C 13.241552 11.693427 11.178501 5.071668 2.591397 29 C 12.211899 10.805457 10.181042 4.217661 3.507820 30 C 10.884090 9.434169 8.843588 2.833515 4.829292 31 C 14.601730 13.098207 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598945 16.208665 33 H 2.146982 3.227234 2.130130 7.349042 14.522966 34 H 5.892785 4.291809 4.494396 4.141977 11.258975 35 H 7.542666 7.051183 6.639948 5.535663 11.013573 36 H 6.064798 4.910199 4.056505 2.556919 9.689383 37 H 10.036767 8.013095 8.054162 3.344692 7.737966 38 H 11.858792 9.955397 9.802868 4.102063 5.627721 39 H 13.965206 12.178873 11.884065 5.842889 3.486026 40 H 12.533822 11.280694 10.550636 4.846734 3.489227 41 H 10.109258 8.807021 8.109493 2.452353 5.647423 42 H 3.933101 3.308151 2.067124 4.951240 12.111547 43 H 4.152061 2.772491 2.082460 5.053930 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074972 3.610964 1.516145 0.000000 15 C 4.744122 4.148332 2.689486 1.559411 0.000000 16 C 5.148378 5.061390 3.900197 2.590412 1.483027 17 C 5.898659 5.761699 4.990705 3.821323 2.454547 18 C 6.479617 5.908854 5.304312 4.364642 2.818377 19 C 5.932105 4.986531 4.493242 3.867051 2.425010 20 C 4.977450 3.930430 3.169659 2.667489 1.472953 21 C 5.512546 4.808303 2.595595 1.470846 1.576709 22 C 6.628150 6.181004 3.869493 2.619200 2.688718 23 C 8.499794 8.397638 6.063994 4.791331 4.901586 24 C 8.811845 8.385932 6.018478 4.834574 4.749231 25 C 10.215347 9.658324 7.290814 6.184999 5.984877 26 C 11.294863 10.883495 8.486366 7.339915 7.198785 27 C 12.588241 12.073660 9.681877 8.584749 8.372981 28 C 12.909456 12.179314 9.844646 8.843416 8.523546 29 C 11.984573 11.104852 8.841267 7.917962 7.532603 30 C 10.620210 9.802131 7.517148 6.550547 6.205266 31 C 14.306908 13.515011 11.200010 10.235880 9.880301 32 H 1.080490 3.134472 4.463575 4.897944 5.530120 33 H 3.148471 1.079844 2.882885 4.049565 4.422099 34 H 5.199254 5.469899 4.173251 2.767723 2.221494 35 H 7.546477 6.960248 6.336214 5.359805 3.803002 36 H 5.990075 4.919449 2.755285 2.180298 2.208191 37 H 9.263034 9.314745 7.004031 5.731559 5.879564 38 H 11.217591 11.002635 8.605280 7.405455 7.369535 39 H 13.435918 13.014556 10.605639 9.483113 9.308613 40 H 12.417391 11.380503 9.210896 8.390244 7.932146 41 H 9.948691 8.986651 6.786955 5.913924 5.502107 42 H 4.146701 2.668393 1.085569 2.172793 2.893175 43 H 3.889207 3.185363 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647860 22 C 3.126235 4.172567 4.688770 4.610250 3.885673 23 C 4.788633 5.656902 6.389668 6.669601 6.161580 24 C 4.880495 5.632725 6.062404 6.221650 5.788345 25 C 6.132388 6.712377 6.954217 7.133685 6.846958 26 C 7.190468 7.746810 8.098723 8.398018 8.142820 27 C 8.396761 8.852438 9.070964 9.366378 9.200275 28 C 8.689663 9.057716 9.053325 9.246456 9.153796 29 C 7.843623 8.196847 8.050527 8.119716 8.027944 30 C 6.538146 6.990878 6.941502 6.986746 6.796230 31 C 10.051265 10.348499 10.260591 10.456186 10.431037 32 H 5.705331 6.392936 7.101151 6.700049 5.841410 33 H 5.500807 6.100561 5.994870 4.900442 3.901602 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088217 2.158321 3.323915 36 H 3.480395 4.387888 4.377974 3.701235 2.720766 37 H 5.620433 6.437496 7.258118 7.640160 7.172857 38 H 7.230390 7.850390 8.385031 8.760483 8.453184 39 H 9.249858 9.700217 9.989672 10.349489 10.190809 40 H 8.343163 8.616524 8.292710 8.270799 8.245836 41 H 5.999392 6.438340 6.245417 6.145734 5.942101 42 H 4.296112 5.227121 5.242666 4.226866 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625474 5.704714 4.230319 32 H 6.345756 7.349116 9.047510 9.483566 10.918471 33 H 5.014581 6.460594 8.787340 8.611701 9.788217 34 H 2.965311 3.098457 4.346625 4.736671 6.078031 35 H 4.883920 5.320163 6.782435 6.368728 7.078862 36 H 1.084839 2.122475 4.471961 3.900315 4.928370 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719957 4.035150 2.670400 2.141894 42 H 2.762174 4.151188 6.480614 6.206920 7.346848 43 H 3.051761 4.063336 6.029622 6.067311 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254684 13.654237 12.787009 11.411513 33 H 11.074271 12.194217 12.177230 11.026477 9.779217 34 H 6.994309 8.272516 8.735478 8.028412 6.704150 35 H 8.162339 9.020990 8.932667 7.958600 6.975274 36 H 6.258311 7.315365 7.290567 6.190841 4.903158 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624798 9.730516 9.738337 8.632255 7.368997 43 H 8.453541 9.654826 9.879111 8.944865 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464238 4.163290 0.000000 34 H 10.127834 5.620321 6.061182 0.000000 35 H 10.054859 8.139790 6.990161 4.186910 0.000000 36 H 8.604310 6.918884 4.896932 3.974028 5.129432 37 H 6.632311 9.730600 9.760264 5.052149 7.595454 38 H 4.580447 11.775509 11.294092 6.874565 8.503425 39 H 2.671844 14.059699 13.176113 9.046142 9.917108 40 H 2.673134 13.268591 11.201512 8.646712 8.143404 41 H 4.596565 10.791817 8.889480 6.311224 6.326761 42 H 11.039588 5.196827 2.577238 4.782186 6.219360 43 H 11.231954 4.791819 3.555701 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622491 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500090 6.336045 4.949236 4.294402 0.000000 41 H 4.083762 4.785586 4.287525 4.948721 2.478522 42 H 2.503741 7.484758 8.875010 10.707078 8.879327 43 H 3.185546 6.905728 8.517505 10.538147 9.360324 41 42 43 41 H 0.000000 42 H 6.531282 0.000000 43 H 6.982825 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989142599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000006 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2775 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3287 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000881 0.000000030 -0.000000272 2 9 0.000000397 0.000001480 -0.000000267 3 9 0.000000856 -0.000000348 0.000000469 4 8 -0.000000536 -0.000000326 -0.000000316 5 1 -0.000000527 -0.000000029 0.000000113 6 7 0.000000384 -0.000000390 0.000000363 7 7 -0.000000109 -0.000000632 -0.000000096 8 7 0.000000206 -0.000000405 0.000000299 9 7 -0.000000137 -0.000000118 0.000000009 10 7 -0.000000123 -0.000000017 -0.000000055 11 6 -0.000000016 -0.000000381 0.000000180 12 6 0.000000518 -0.000000647 0.000000079 13 6 0.000000127 -0.000000746 0.000000216 14 6 -0.000000042 -0.000000078 -0.000000005 15 6 0.000000423 0.000000288 -0.000000125 16 6 0.000000364 0.000000628 0.000000020 17 6 0.000000100 0.000000833 -0.000000192 18 6 0.000001196 0.000001077 0.000000039 19 6 0.000001734 0.000000348 0.000000189 20 6 0.000000595 0.000000292 0.000000162 21 6 0.000000046 -0.000000290 0.000000265 22 6 -0.000000195 -0.000000018 -0.000000050 23 6 -0.000000880 0.000000250 -0.000000396 24 6 -0.000000513 0.000000040 -0.000000105 25 6 -0.000000423 0.000000048 -0.000000131 26 6 -0.000000750 0.000000182 -0.000000394 27 6 -0.000000757 0.000000163 -0.000000193 28 6 -0.000000297 -0.000000051 -0.000000056 29 6 0.000000144 -0.000000005 0.000000050 30 6 -0.000000008 -0.000000220 -0.000000014 31 6 -0.000000221 0.000000082 -0.000000019 32 1 -0.000000169 -0.000000146 -0.000000009 33 1 0.000000801 -0.000000841 0.000000518 34 1 -0.000000205 0.000000602 -0.000000254 35 1 0.000001051 0.000001288 0.000000134 36 1 0.000000293 -0.000000463 0.000000190 37 1 -0.000001251 0.000000313 -0.000000445 38 1 -0.000001159 0.000000293 -0.000000408 39 1 -0.000001011 0.000000279 -0.000000372 40 1 0.000000436 -0.000000237 0.000000193 41 1 0.000000299 -0.000000208 0.000000136 42 1 0.000000422 -0.000000858 0.000000359 43 1 -0.000000180 -0.000001061 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000075 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= 2.32D-11 DEPred=-1.23D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00252 0.00360 0.00718 0.01116 Eigenvalues --- 0.01320 0.01470 0.01568 0.01673 0.01814 Eigenvalues --- 0.01901 0.01922 0.01985 0.02094 0.02105 Eigenvalues --- 0.02123 0.02168 0.02171 0.02207 0.02218 Eigenvalues --- 0.02233 0.02234 0.02249 0.02305 0.02397 Eigenvalues --- 0.02491 0.02544 0.02571 0.02602 0.02649 Eigenvalues --- 0.02814 0.03828 0.04492 0.05089 0.05720 Eigenvalues --- 0.05856 0.05912 0.06551 0.06714 0.07483 Eigenvalues --- 0.08314 0.08541 0.09165 0.10115 0.12096 Eigenvalues --- 0.12921 0.13284 0.15744 0.15817 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16018 0.16088 Eigenvalues --- 0.16696 0.17891 0.18833 0.19426 0.21044 Eigenvalues --- 0.21895 0.22451 0.22622 0.22877 0.23777 Eigenvalues --- 0.23839 0.24244 0.24291 0.24494 0.24986 Eigenvalues --- 0.25039 0.25417 0.25899 0.26471 0.27924 Eigenvalues --- 0.28841 0.29806 0.30571 0.31703 0.32499 Eigenvalues --- 0.33218 0.34129 0.34343 0.34990 0.35088 Eigenvalues --- 0.35297 0.35328 0.35414 0.35447 0.35477 Eigenvalues --- 0.35489 0.35605 0.35647 0.35787 0.35894 Eigenvalues --- 0.36010 0.36201 0.36654 0.40608 0.40811 Eigenvalues --- 0.42580 0.42783 0.44804 0.46037 0.46226 Eigenvalues --- 0.46819 0.47737 0.48427 0.49059 0.49182 Eigenvalues --- 0.49800 0.51275 0.51909 0.52611 0.53429 Eigenvalues --- 0.54463 0.56374 0.57030 0.58921 0.60399 Eigenvalues --- 0.64981 0.67289 1.31031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.73814702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.27802589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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0.00000 0.00001 0.00001 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D100 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.641760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683767 5.295345 7.292387 2 9 0 -1.137267 7.903256 3.757342 3 9 0 3.818432 9.714443 3.897110 4 8 0 3.133875 5.686787 4.876767 5 1 0 3.390461 5.429204 3.965281 6 7 0 5.357704 7.367976 0.980742 7 7 0 4.538688 5.974602 2.543790 8 7 0 5.011180 7.105357 3.122091 9 7 0 2.005101 7.550188 8.468286 10 7 0 -0.404164 9.354714 15.459125 11 6 0 4.766621 6.183700 1.261118 12 6 0 5.489154 7.921438 2.171405 13 6 0 4.924871 7.275110 4.562739 14 6 0 3.516372 7.001185 5.052424 15 6 0 2.372893 8.051383 4.906467 16 6 0 1.033183 7.531595 4.539908 17 6 0 0.076967 8.365131 4.097095 18 6 0 0.271835 9.797723 4.214302 19 6 0 1.548551 10.216209 4.189068 20 6 0 2.585757 9.405058 4.366243 21 6 0 3.014534 7.630058 6.283710 22 6 0 2.263966 6.939209 7.351956 23 6 0 1.049638 5.495461 8.874057 24 6 0 1.314166 6.747660 9.348833 25 6 0 0.937960 7.291318 10.666854 26 6 0 0.268603 6.512030 11.616504 27 6 0 -0.078804 7.037736 12.848022 28 6 0 0.241597 8.363921 13.153337 29 6 0 0.910866 9.151721 12.213468 30 6 0 1.253476 8.616095 10.983778 31 6 0 -0.115847 8.912708 14.429324 32 1 0 4.496782 5.456335 0.509063 33 1 0 5.909618 8.892051 2.388618 34 1 0 0.829916 6.474731 4.644885 35 1 0 -0.578268 10.414995 4.498057 36 1 0 3.615476 8.436283 6.690829 37 1 0 0.527494 4.685062 9.359738 38 1 0 0.014665 5.481155 11.398169 39 1 0 -0.597116 6.426411 13.577587 40 1 0 1.158928 10.179854 12.450705 41 1 0 1.771752 9.219604 10.249468 42 1 0 5.255214 8.280375 4.805177 43 1 0 5.586406 6.550821 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591474 7.083832 4.047280 4.790702 4.066493 7 N 5.582216 6.116279 4.041862 2.738452 1.906967 8 N 5.633754 6.232462 2.971638 2.935218 2.479352 9 N 2.563262 5.673811 5.372877 4.200643 5.166706 10 N 9.355936 11.814225 12.314216 11.745540 12.724671 11 C 6.831498 6.636557 4.507068 3.998212 3.126592 12 C 6.899405 6.813587 2.997372 4.226108 3.719373 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913993 2.964415 1.380145 1.915426 15 C 3.709886 3.696438 2.423665 2.484207 2.965990 16 C 3.605582 2.336963 3.596613 2.815971 3.210452 17 C 4.713310 1.342805 3.982361 4.138369 4.429028 18 C 5.633788 2.404867 3.561727 5.052714 5.373248 19 C 5.819259 3.570680 2.342941 4.847870 5.134017 20 C 5.125003 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218725 22 C 1.744267 5.041728 4.696195 2.907208 3.875393 23 C 1.715764 6.063069 7.087738 4.512092 5.438743 24 C 2.544561 6.213670 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745843 6.397005 7.375182 26 C 4.709671 8.104222 9.079965 7.369862 8.334250 27 C 6.083392 9.192929 10.122847 8.699843 9.670897 28 C 6.771022 9.507797 10.014759 9.167002 10.146343 29 C 6.299686 8.789744 8.827933 8.412771 9.382863 30 C 4.983863 7.644944 7.616181 7.029390 7.998892 31 C 8.201207 10.768171 11.271596 10.593328 11.572605 32 H 7.345234 6.948471 5.483658 4.581208 3.629067 33 H 7.405475 7.246358 2.706462 4.916234 4.563259 34 H 3.021470 2.588092 4.470585 2.445987 2.848049 35 H 6.255869 2.677681 4.492536 6.023236 6.394746 36 H 3.736156 5.610528 3.078919 3.329037 4.064698 37 H 2.446089 6.671960 8.121900 5.281449 6.152275 38 H 4.435975 8.097886 9.415692 7.231904 8.163732 39 H 6.781259 9.945353 11.136420 9.495873 10.454263 40 H 7.123351 9.275234 8.969590 9.025109 9.977516 41 H 4.914456 7.234837 6.692251 6.572830 7.515209 42 H 5.277485 6.488758 2.223843 3.351403 3.508833 43 H 4.675124 6.978206 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633339 6.149487 0.000000 10 N 15.708910 14.235969 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606471 13 C 3.609248 2.432409 1.453180 4.884058 12.306689 14 C 4.483708 2.896937 2.443663 3.775375 11.367019 15 C 4.978701 3.819152 3.322577 3.615663 10.989509 16 C 5.603206 4.324034 4.244566 4.046866 11.163290 17 C 6.212259 5.294746 5.184990 4.846560 11.415186 18 C 6.498126 5.967654 5.559060 5.113903 11.273832 19 C 5.737198 5.444179 4.775525 5.062391 11.470372 20 C 4.826491 4.347792 3.566401 4.539214 11.488873 21 C 5.803500 4.364697 3.775943 2.407842 9.942342 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243986 7.167335 2.302057 7.769845 24 C 9.314502 7.569925 7.250391 1.377245 6.861855 25 C 10.647103 8.982380 8.576080 2.457541 5.387463 26 C 11.821634 10.041742 9.746750 3.742255 4.826924 27 C 13.057451 11.341458 10.977534 4.877228 3.506010 28 C 13.241546 11.693430 11.178497 5.071667 2.591397 29 C 12.211890 10.805454 10.181028 4.217659 3.507820 30 C 10.884081 9.434166 8.843573 2.833513 4.829292 31 C 14.601724 13.098209 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349028 14.522949 34 H 5.892767 4.291820 4.494392 4.141987 11.258998 35 H 7.542652 7.051205 6.639949 5.535669 11.013606 36 H 6.064795 4.910206 4.056506 2.556917 9.689378 37 H 10.036760 8.013098 8.054161 3.344692 7.737969 38 H 11.858792 9.955415 9.802890 4.102066 5.627720 39 H 13.965205 12.178887 11.884080 5.842890 3.486026 40 H 12.533812 11.280686 10.550612 4.846732 3.489227 41 H 10.109247 8.807011 8.109467 2.452348 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111538 43 H 4.152065 2.772481 2.082459 5.053928 12.336902 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148316 2.689486 1.559411 0.000000 16 C 5.148382 5.061369 3.900197 2.590412 1.483027 17 C 5.898666 5.761676 4.990706 3.821323 2.454547 18 C 6.479626 5.908831 5.304312 4.364641 2.818376 19 C 5.932116 4.986511 4.493243 3.867051 2.425010 20 C 4.977461 3.930414 3.169660 2.667489 1.472953 21 C 5.512549 4.808295 2.595596 1.470846 1.576710 22 C 6.628151 6.180997 3.869493 2.619200 2.688719 23 C 8.499793 8.397632 6.063996 4.791332 4.901583 24 C 8.811846 8.385925 6.018479 4.834575 4.749232 25 C 10.215348 9.658316 7.290812 6.184999 5.984880 26 C 11.294866 10.883496 8.486385 7.339920 7.198767 27 C 12.588243 12.073659 9.681891 8.584752 8.372968 28 C 12.909457 12.179305 9.844640 8.843415 8.523554 29 C 11.984572 11.104835 8.841242 7.917955 7.532631 30 C 10.620209 9.802113 7.517122 6.550541 6.205296 31 C 14.306909 13.515001 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897948 5.530130 33 H 3.148471 1.079844 2.882885 4.049551 4.422071 34 H 5.199253 5.469878 4.173250 2.767723 2.221494 35 H 7.546487 6.960226 6.336213 5.359804 3.803001 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004033 5.731560 5.879561 38 H 11.217596 11.002644 8.605318 7.405466 7.369498 39 H 13.435922 13.014560 10.605664 9.483119 9.308588 40 H 12.417389 11.380479 9.210856 8.390235 7.932189 41 H 9.948688 8.986625 6.786907 5.913912 5.502161 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647859 22 C 3.126237 4.172569 4.688769 4.610250 3.885672 23 C 4.788629 5.656895 6.389660 6.669595 6.161575 24 C 4.880498 5.632728 6.062404 6.221650 5.788343 25 C 6.132395 6.712385 6.954223 7.133689 6.846958 26 C 7.190432 7.746755 8.098666 8.397976 8.142795 27 C 8.396736 8.852399 9.070920 9.366347 9.200255 28 C 8.689680 9.057738 9.053345 9.246470 9.153801 29 C 7.843679 8.196928 8.050611 8.119776 8.027976 30 C 6.538205 6.990962 6.941590 6.986809 6.796264 31 C 10.051284 10.348525 10.260616 10.456203 10.431045 32 H 5.705342 6.392952 7.101171 6.700068 5.841427 33 H 5.500773 6.100521 5.994828 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720762 37 H 5.620431 6.437492 7.258111 7.640155 7.172853 38 H 7.230313 7.850279 8.384917 8.760403 8.453137 39 H 9.249808 9.700142 9.989591 10.349432 10.190775 40 H 8.343249 8.616649 8.292846 8.270898 8.245889 41 H 5.999495 6.438487 6.245575 6.145851 5.942167 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684981 5.877456 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704714 4.230319 32 H 6.345761 7.349120 9.047512 9.483570 10.918475 33 H 5.014567 6.460580 8.787329 8.611688 9.788203 34 H 2.965314 3.098462 4.346624 4.736677 6.078042 35 H 4.883918 5.320162 6.782424 6.368726 7.078867 36 H 1.084839 2.122475 4.471963 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944420 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063337 6.029628 6.067312 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654242 12.787016 11.411519 33 H 11.074269 12.194212 12.177214 11.026451 9.779191 34 H 6.994278 8.272496 8.735497 8.028466 6.704208 35 H 8.162267 9.020934 8.932690 7.958703 6.975378 36 H 6.258321 7.315372 7.290563 6.190825 4.903140 37 H 2.915104 4.250976 5.292177 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624819 9.730531 9.738331 8.632229 7.368969 43 H 8.453576 9.654851 9.879102 8.944821 7.635880 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127855 5.620326 6.061151 0.000000 35 H 10.054888 8.139811 6.990119 4.186910 0.000000 36 H 8.604305 6.918889 4.896920 3.974030 5.129428 37 H 6.632314 9.730599 9.760253 5.052149 7.595445 38 H 4.580447 11.775509 11.294100 6.874494 8.503287 39 H 2.671844 14.059700 13.176114 9.046099 9.917007 40 H 2.673134 13.268599 11.201476 8.646791 8.143571 41 H 4.596565 10.791825 8.889443 6.311318 6.326949 42 H 11.039581 5.196828 2.577237 4.782186 6.219360 43 H 11.231942 4.791812 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622513 2.247656 0.000000 39 H 8.319433 4.699712 2.453089 0.000000 40 H 6.500065 6.336050 4.949236 4.294402 0.000000 41 H 4.083727 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875050 10.707106 8.879283 43 H 3.185548 6.905732 8.517573 10.538194 9.360254 41 42 43 41 H 0.000000 42 H 6.531230 0.000000 43 H 6.982742 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987706568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000068 -0.000053 0.000035 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2688 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3210 970. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000757 0.000000092 -0.000000249 2 9 0.000000587 0.000001617 -0.000000199 3 9 0.000001188 -0.000000217 0.000000309 4 8 -0.000000405 -0.000000043 -0.000000124 5 1 -0.000000491 -0.000000210 -0.000000231 6 7 0.000000320 -0.000000593 0.000000513 7 7 -0.000000198 -0.000000397 -0.000000022 8 7 0.000000164 -0.000000475 0.000000567 9 7 -0.000000050 -0.000000135 0.000000018 10 7 -0.000000250 0.000000189 0.000000348 11 6 0.000000076 -0.000000323 -0.000000190 12 6 0.000000620 -0.000000654 0.000000011 13 6 0.000000148 -0.000000643 0.000000167 14 6 -0.000000236 -0.000000578 0.000000168 15 6 0.000000481 0.000000381 0.000000130 16 6 0.000000282 0.000000567 -0.000000087 17 6 0.000000291 0.000000824 -0.000000202 18 6 0.000001148 0.000001169 0.000000111 19 6 0.000001077 0.000000374 0.000000288 20 6 0.000000575 0.000000049 0.000000180 21 6 0.000000105 -0.000000124 -0.000000070 22 6 -0.000000385 -0.000000043 -0.000000031 23 6 -0.000001002 0.000000141 -0.000000320 24 6 -0.000000516 0.000000058 -0.000000167 25 6 -0.000000428 -0.000000046 -0.000000161 26 6 -0.000000816 0.000000172 -0.000000268 27 6 -0.000000720 -0.000000000 -0.000000314 28 6 -0.000000251 0.000000069 -0.000000135 29 6 0.000000122 -0.000000109 -0.000000086 30 6 0.000000044 -0.000000025 0.000000054 31 6 -0.000000114 -0.000000122 -0.000000299 32 1 -0.000000216 -0.000000170 0.000000015 33 1 0.000000857 -0.000000859 0.000000505 34 1 -0.000000222 0.000000752 -0.000000231 35 1 0.000001173 0.000001168 0.000000014 36 1 0.000000287 -0.000000505 0.000000275 37 1 -0.000001236 0.000000365 -0.000000430 38 1 -0.000001111 0.000000305 -0.000000397 39 1 -0.000000993 0.000000270 -0.000000335 40 1 0.000000411 -0.000000196 0.000000195 41 1 0.000000249 -0.000000227 0.000000144 42 1 0.000000445 -0.000000869 0.000000347 43 1 -0.000000252 -0.000001001 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001617 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000059 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= 5.46D-12 DEPred=-3.64D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00285 0.00320 0.00713 0.01105 Eigenvalues --- 0.01258 0.01482 0.01581 0.01675 0.01814 Eigenvalues --- 0.01900 0.01924 0.02016 0.02090 0.02104 Eigenvalues --- 0.02122 0.02168 0.02171 0.02207 0.02216 Eigenvalues --- 0.02233 0.02233 0.02247 0.02307 0.02390 Eigenvalues --- 0.02497 0.02543 0.02569 0.02608 0.02673 Eigenvalues --- 0.02843 0.03849 0.04486 0.05116 0.05713 Eigenvalues --- 0.05852 0.05886 0.06550 0.06727 0.07470 Eigenvalues --- 0.08305 0.08525 0.09237 0.10409 0.12146 Eigenvalues --- 0.13085 0.14027 0.15761 0.15865 0.15991 Eigenvalues --- 0.15999 0.16001 0.16004 0.16020 0.16096 Eigenvalues --- 0.16714 0.17898 0.18899 0.19469 0.21053 Eigenvalues --- 0.21958 0.22507 0.22770 0.22881 0.23816 Eigenvalues --- 0.23888 0.24288 0.24305 0.24532 0.24991 Eigenvalues --- 0.25131 0.25865 0.25956 0.26492 0.27912 Eigenvalues --- 0.29090 0.29792 0.30785 0.31730 0.32493 Eigenvalues --- 0.33219 0.34163 0.34374 0.34990 0.35081 Eigenvalues --- 0.35280 0.35328 0.35391 0.35436 0.35463 Eigenvalues --- 0.35477 0.35594 0.35644 0.35750 0.35881 Eigenvalues --- 0.36013 0.36215 0.36670 0.40605 0.41786 Eigenvalues --- 0.42725 0.43030 0.44651 0.46038 0.46234 Eigenvalues --- 0.46901 0.47975 0.48477 0.49136 0.49659 Eigenvalues --- 0.49957 0.51279 0.51937 0.52618 0.53383 Eigenvalues --- 0.54456 0.56395 0.56894 0.58820 0.60361 Eigenvalues --- 0.64989 0.67315 1.32843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.66687492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62932 0.37068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00084 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.016620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295346 7.292383 2 9 0 -1.137262 7.903283 3.757341 3 9 0 3.818447 9.714440 3.897115 4 8 0 3.133865 5.686787 4.876763 5 1 0 3.390453 5.429203 3.965277 6 7 0 5.357700 7.367968 0.980742 7 7 0 4.538684 5.974595 2.543790 8 7 0 5.011179 7.105348 3.122091 9 7 0 2.005102 7.550186 8.468287 10 7 0 -0.404173 9.354713 15.459122 11 6 0 4.766615 6.183693 1.261117 12 6 0 5.489153 7.921429 2.171405 13 6 0 4.924871 7.275100 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051387 4.906469 16 6 0 1.033185 7.531608 4.539909 17 6 0 0.076974 8.365151 4.097096 18 6 0 0.271850 9.797741 4.214305 19 6 0 1.548568 10.216219 4.189074 20 6 0 2.585770 9.405062 4.366247 21 6 0 3.014536 7.630055 6.283711 22 6 0 2.263963 6.939207 7.351955 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314164 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268644 6.512014 11.616522 27 6 0 -0.078765 7.037719 12.848039 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910822 9.151733 12.213450 30 6 0 1.253434 8.616107 10.983760 31 6 0 -0.115854 8.912707 14.429322 32 1 0 4.496774 5.456329 0.509062 33 1 0 5.909620 8.892042 2.388619 34 1 0 0.829911 6.474746 4.644885 35 1 0 -0.578250 10.415018 4.498060 36 1 0 3.615483 8.436275 6.690832 37 1 0 0.527478 4.685066 9.359732 38 1 0 0.014743 5.481126 11.398202 39 1 0 -0.597043 6.426383 13.577618 40 1 0 1.158850 10.179878 12.450672 41 1 0 1.771679 9.219626 10.249438 42 1 0 5.255219 8.280363 4.805180 43 1 0 5.586402 6.550807 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163769 4.307097 0.981322 0.000000 6 N 7.591472 7.083827 4.047279 4.790699 4.066489 7 N 5.582215 6.116283 4.041865 2.738451 1.906965 8 N 5.633753 6.232461 2.971639 2.935216 2.479351 9 N 2.563262 5.673811 5.372878 4.200643 5.166707 10 N 9.355936 11.814218 12.314216 11.745541 12.724672 11 C 6.831496 6.636557 4.507071 3.998210 3.126589 12 C 6.899403 6.813583 2.997370 4.226106 3.719370 13 C 4.677093 6.147580 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605583 2.336963 3.596613 2.815971 3.210455 17 C 4.713313 1.342805 3.982361 4.138369 4.429030 18 C 5.633792 2.404867 3.561727 5.052714 5.373250 19 C 5.819261 3.570679 2.342941 4.847870 5.134019 20 C 5.125004 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063072 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918780 25 C 3.990885 7.240332 7.745844 6.397005 7.375183 26 C 4.709671 8.104253 9.079971 7.369860 8.334249 27 C 6.083392 9.192953 10.122852 8.699842 9.670897 28 C 6.771022 9.507793 10.014759 9.167002 10.146344 29 C 6.299686 8.789712 8.827930 8.412773 9.382865 30 C 4.983863 7.644912 7.616178 7.029392 7.998894 31 C 8.201207 10.768166 11.271596 10.593330 11.572607 32 H 7.345231 6.948472 5.483661 4.581205 3.629064 33 H 7.405474 7.246351 2.706456 4.916232 4.563256 34 H 3.021471 2.588092 4.470585 2.445987 2.848052 35 H 6.255874 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281450 6.152277 38 H 4.435974 8.097945 9.415700 7.231900 8.163729 39 H 6.781259 9.945396 11.136427 9.495871 10.454262 40 H 7.123350 9.275183 8.969583 9.025113 9.977519 41 H 4.914456 7.234778 6.692242 6.572834 7.515212 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675122 6.978206 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606472 13 C 3.609248 2.432408 1.453180 4.884058 12.306692 14 C 4.483707 2.896938 2.443663 3.775375 11.367020 15 C 4.978699 3.819155 3.322578 3.615663 10.989507 16 C 5.603203 4.324038 4.244566 4.046866 11.163285 17 C 6.212255 5.294750 5.184990 4.846561 11.415181 18 C 6.498123 5.967658 5.559060 5.113905 11.273828 19 C 5.737196 5.444183 4.775526 5.062393 11.470370 20 C 4.826489 4.347796 3.566402 4.539215 11.488872 21 C 5.803498 4.364697 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769845 24 C 9.314500 7.569924 7.250390 1.377245 6.861856 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821631 10.041739 9.746745 3.742255 4.826925 27 C 13.057448 11.341455 10.977530 4.877228 3.506010 28 C 13.241545 11.693431 11.178498 5.071667 2.591397 29 C 12.211891 10.805458 10.181033 4.217660 3.507820 30 C 10.884082 9.434169 8.843578 2.833514 4.829293 31 C 14.601724 13.098210 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349027 14.522951 34 H 5.892765 4.291824 4.494393 4.141986 11.258992 35 H 7.542648 7.051208 6.639949 5.535672 11.013602 36 H 6.064795 4.910206 4.056507 2.556917 9.689380 37 H 10.036757 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955409 9.802881 4.102065 5.627721 39 H 13.965201 12.178882 11.884073 5.842890 3.486026 40 H 12.533814 11.280692 10.550621 4.846733 3.489227 41 H 10.109249 8.807018 8.109476 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152066 2.772479 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744128 4.148314 2.689486 1.559411 0.000000 16 C 5.148383 5.061366 3.900197 2.590412 1.483027 17 C 5.898667 5.761672 4.990705 3.821323 2.454547 18 C 6.479627 5.908827 5.304312 4.364642 2.818376 19 C 5.932118 4.986508 4.493242 3.867051 2.425010 20 C 4.977463 3.930411 3.169660 2.667489 1.472953 21 C 5.512548 4.808294 2.595595 1.470846 1.576710 22 C 6.628150 6.180996 3.869493 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984880 26 C 11.294863 10.883492 8.486377 7.339918 7.198775 27 C 12.588241 12.073656 9.681885 8.584751 8.372974 28 C 12.909456 12.179306 9.844641 8.843415 8.523552 29 C 11.984573 11.104838 8.841251 7.917958 7.532622 30 C 10.620210 9.802117 7.517131 6.550543 6.205286 31 C 14.306909 13.515002 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199254 5.469876 4.173250 2.767723 2.221494 35 H 7.546488 6.960222 6.336214 5.359805 3.803002 36 H 5.990078 4.919444 2.755286 2.180298 2.208190 37 H 9.263030 9.314737 7.004033 5.731560 5.879562 38 H 11.217592 11.002637 8.605303 7.405461 7.369513 39 H 13.435919 13.014555 10.605654 9.483117 9.308599 40 H 12.417391 11.380486 9.210870 8.390238 7.932174 41 H 9.948690 8.986632 6.786924 5.913916 5.502142 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788344 25 C 6.132395 6.712387 6.954226 7.133691 6.846960 26 C 7.190448 7.746781 8.098693 8.397996 8.142806 27 C 8.396748 8.852419 9.070943 9.366363 9.200264 28 C 8.689677 9.057735 9.053343 9.246469 9.153801 29 C 7.843661 8.196902 8.050586 8.119758 8.027965 30 C 6.538186 6.990935 6.941563 6.986790 6.796253 31 C 10.051280 10.348521 10.260613 10.456201 10.431044 32 H 5.705344 6.392954 7.101173 6.700071 5.841430 33 H 5.500768 6.100514 5.994820 4.900394 3.901562 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640157 7.172854 38 H 7.230345 7.850325 8.384965 8.760437 8.453156 39 H 9.249830 9.700176 9.989628 10.349458 10.190789 40 H 8.343219 8.616607 8.292801 8.270865 8.245870 41 H 5.999459 6.438436 6.245521 6.145811 5.942143 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796068 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014565 6.460579 8.787328 8.611687 9.788203 34 H 2.965313 3.098461 4.346624 4.736676 6.078040 35 H 4.883920 5.320164 6.782429 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787015 11.411518 33 H 11.074264 12.194209 12.177215 11.026456 9.779195 34 H 6.994292 8.272506 8.735492 8.028448 6.704188 35 H 8.162301 9.020963 8.932690 7.958672 6.975346 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738333 8.632238 7.368980 43 H 8.453561 9.654840 9.879103 8.944835 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127850 5.620328 6.061147 0.000000 35 H 10.054886 8.139813 6.990111 4.186910 0.000000 36 H 8.604307 6.918889 4.896920 3.974029 5.129431 37 H 6.632313 9.730597 9.760252 5.052148 7.595448 38 H 4.580447 11.775507 11.294091 6.874523 8.503345 39 H 2.671845 14.059698 13.176109 9.046118 9.917053 40 H 2.673134 13.268598 11.201485 8.646764 8.143516 41 H 4.596565 10.791824 8.889451 6.311284 6.326885 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875035 10.707095 8.879299 43 H 3.185547 6.905732 8.517546 10.538174 9.360278 41 42 43 41 H 0.000000 42 H 6.531249 0.000000 43 H 6.982771 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987562447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000032 0.000025 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2524 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 0.000000179 -0.000000251 2 9 0.000000454 0.000001487 -0.000000233 3 9 0.000001203 -0.000000196 0.000000303 4 8 -0.000000463 -0.000000085 -0.000000122 5 1 -0.000000505 -0.000000128 -0.000000112 6 7 0.000000523 -0.000000418 0.000000204 7 7 -0.000000190 -0.000000298 0.000000082 8 7 0.000000177 -0.000000605 0.000000025 9 7 -0.000000138 -0.000000092 -0.000000108 10 7 -0.000000119 -0.000000002 -0.000000056 11 6 -0.000000073 -0.000000452 0.000000121 12 6 0.000000523 -0.000000673 0.000000524 13 6 0.000000101 -0.000000729 0.000000189 14 6 -0.000000040 -0.000000355 0.000000117 15 6 0.000000310 -0.000000021 0.000000092 16 6 -0.000000086 0.000000774 -0.000000252 17 6 0.000000813 0.000001287 -0.000000048 18 6 0.000000829 0.000000611 0.000000150 19 6 0.000000738 0.000000791 0.000000143 20 6 0.000000980 -0.000000084 0.000000381 21 6 0.000000063 -0.000000255 0.000000101 22 6 -0.000000264 -0.000000083 -0.000000089 23 6 -0.000000903 0.000000157 -0.000000316 24 6 -0.000000528 -0.000000002 -0.000000176 25 6 -0.000000434 0.000000059 -0.000000149 26 6 -0.000000845 0.000000161 -0.000000210 27 6 -0.000000722 0.000000311 -0.000000224 28 6 -0.000000278 0.000000022 -0.000000074 29 6 0.000000047 -0.000000193 0.000000178 30 6 0.000000021 -0.000000061 0.000000070 31 6 -0.000000161 -0.000000038 -0.000000196 32 1 -0.000000194 -0.000000167 -0.000000057 33 1 0.000000849 -0.000000867 0.000000441 34 1 -0.000000169 0.000000735 -0.000000224 35 1 0.000001371 0.000001148 -0.000000005 36 1 0.000000327 -0.000000475 0.000000212 37 1 -0.000001227 0.000000317 -0.000000445 38 1 -0.000001175 0.000000287 -0.000000438 39 1 -0.000001023 0.000000293 -0.000000409 40 1 0.000000471 -0.000000265 0.000000186 41 1 0.000000335 -0.000000224 0.000000141 42 1 0.000000439 -0.000000852 0.000000351 43 1 -0.000000210 -0.000000997 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000494 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 0.000000076 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= -3.46D-11 DEPred=-1.02D-11 R= 3.40D+00 Trust test= 3.40D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00258 0.00335 0.00838 0.01089 Eigenvalues --- 0.01313 0.01478 0.01578 0.01710 0.01813 Eigenvalues --- 0.01898 0.01924 0.01991 0.02084 0.02107 Eigenvalues --- 0.02122 0.02170 0.02174 0.02208 0.02218 Eigenvalues --- 0.02233 0.02244 0.02256 0.02327 0.02438 Eigenvalues --- 0.02502 0.02543 0.02574 0.02620 0.02677 Eigenvalues --- 0.02925 0.03893 0.04288 0.05110 0.05707 Eigenvalues --- 0.05852 0.05899 0.06578 0.06747 0.07465 Eigenvalues --- 0.08324 0.08668 0.09203 0.10410 0.12288 Eigenvalues --- 0.13034 0.13249 0.15818 0.15917 0.15993 Eigenvalues --- 0.16001 0.16003 0.16014 0.16019 0.16088 Eigenvalues --- 0.16843 0.17904 0.18828 0.19530 0.21121 Eigenvalues --- 0.22031 0.22395 0.22763 0.22913 0.23841 Eigenvalues --- 0.23932 0.24277 0.24342 0.24543 0.24998 Eigenvalues --- 0.25106 0.25705 0.25911 0.26553 0.27994 Eigenvalues --- 0.29067 0.29773 0.31031 0.31740 0.32510 Eigenvalues --- 0.33249 0.34119 0.34370 0.35027 0.35095 Eigenvalues --- 0.35248 0.35338 0.35367 0.35438 0.35469 Eigenvalues --- 0.35487 0.35592 0.35651 0.35830 0.35877 Eigenvalues --- 0.36019 0.36203 0.36713 0.40639 0.42008 Eigenvalues --- 0.42753 0.43978 0.45389 0.46060 0.46253 Eigenvalues --- 0.46858 0.47932 0.48475 0.49369 0.49537 Eigenvalues --- 0.49953 0.51469 0.52026 0.52827 0.53703 Eigenvalues --- 0.54768 0.56350 0.57307 0.58992 0.61015 Eigenvalues --- 0.64971 0.67490 1.32490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.52947908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20227 0.79773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000021 0.000004 NO Predicted change in Energy=-3.189535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683763 5.295346 7.292386 2 9 0 -1.137265 7.903261 3.757337 3 9 0 3.818434 9.714443 3.897110 4 8 0 3.133873 5.686788 4.876766 5 1 0 3.390461 5.429203 3.965280 6 7 0 5.357706 7.367972 0.980743 7 7 0 4.538689 5.974601 2.543792 8 7 0 5.011180 7.105355 3.122092 9 7 0 2.005100 7.550188 8.468286 10 7 0 -0.404162 9.354712 15.459126 11 6 0 4.766622 6.183697 1.261120 12 6 0 5.489155 7.921435 2.171405 13 6 0 4.924870 7.275110 4.562740 14 6 0 3.516371 7.001185 5.052424 15 6 0 2.372894 8.051384 4.906466 16 6 0 1.033183 7.531598 4.539906 17 6 0 0.076968 8.365135 4.097092 18 6 0 0.271837 9.797726 4.214300 19 6 0 1.548553 10.216212 4.189068 20 6 0 2.585758 9.405060 4.366242 21 6 0 3.014533 7.630058 6.283710 22 6 0 2.263962 6.939209 7.351955 23 6 0 1.049633 5.495462 8.874056 24 6 0 1.314164 6.747660 9.348832 25 6 0 0.937959 7.291317 10.666854 26 6 0 0.268611 6.512027 11.616508 27 6 0 -0.078795 7.037732 12.848026 28 6 0 0.241598 8.363919 13.153338 29 6 0 0.910859 9.151723 12.213465 30 6 0 1.253469 8.616097 10.983775 31 6 0 -0.115845 8.912707 14.429326 32 1 0 4.496783 5.456331 0.509066 33 1 0 5.909620 8.892049 2.388619 34 1 0 0.829914 6.474735 4.644883 35 1 0 -0.578267 10.414999 4.498054 36 1 0 3.615475 8.436282 6.690830 37 1 0 0.527488 4.685063 9.359736 38 1 0 0.014680 5.481149 11.398176 39 1 0 -0.597100 6.426404 13.577594 40 1 0 1.158915 10.179858 12.450699 41 1 0 1.771738 9.219608 10.249463 42 1 0 5.255213 8.280374 4.805179 43 1 0 5.586404 6.550821 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163769 4.307098 0.981322 0.000000 6 N 7.591474 7.083831 4.047281 4.790700 4.066490 7 N 5.582216 6.116280 4.041863 2.738450 1.906965 8 N 5.633755 6.232461 2.971639 2.935217 2.479351 9 N 2.563262 5.673813 5.372879 4.200644 5.166707 10 N 9.355936 11.814229 12.314217 11.745541 12.724672 11 C 6.831498 6.636557 4.507070 3.998210 3.126590 12 C 6.899406 6.813587 2.997373 4.226107 3.719372 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605582 2.336963 3.596613 2.815971 3.210454 17 C 4.713310 1.342805 3.982360 4.138369 4.429030 18 C 5.633789 2.404866 3.561727 5.052715 5.373250 19 C 5.819259 3.570679 2.342941 4.847870 5.134019 20 C 5.125004 4.060427 1.354730 3.792969 4.076242 21 C 2.870411 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063071 7.087740 4.512094 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918781 25 C 3.990885 7.240335 7.745845 6.397005 7.375183 26 C 4.709671 8.104232 9.079968 7.369862 8.334251 27 C 6.083392 9.192939 10.122849 8.699844 9.670898 28 C 6.771022 9.507801 10.014760 9.167002 10.146344 29 C 6.299686 8.789742 8.827934 8.412772 9.382864 30 C 4.983863 7.644942 7.616182 7.029391 7.998893 31 C 8.201207 10.768176 11.271597 10.593329 11.572607 32 H 7.345232 6.948470 5.483660 4.581205 3.629064 33 H 7.405476 7.246357 2.706462 4.916233 4.563258 34 H 3.021471 2.588092 4.470585 2.445987 2.848051 35 H 6.255870 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281451 6.152277 38 H 4.435975 8.097902 9.415695 7.231904 8.163732 39 H 6.781259 9.945367 11.136423 9.495873 10.454264 40 H 7.123351 9.275229 8.969590 9.025110 9.977517 41 H 4.914456 7.234829 6.692250 6.572831 7.515210 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675124 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606471 13 C 3.609248 2.432409 1.453180 4.884057 12.306688 14 C 4.483708 2.896937 2.443663 3.775375 11.367019 15 C 4.978701 3.819153 3.322577 3.615664 10.989510 16 C 5.603205 4.324035 4.244566 4.046868 11.163292 17 C 6.212259 5.294747 5.184990 4.846562 11.415190 18 C 6.498127 5.967655 5.559061 5.113905 11.273835 19 C 5.737200 5.444181 4.775527 5.062393 11.470374 20 C 4.826492 4.347794 3.566402 4.539215 11.488875 21 C 5.803500 4.364696 3.775942 2.407842 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167336 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821634 10.041741 9.746748 3.742255 4.826925 27 C 13.057450 11.341457 10.977532 4.877228 3.506010 28 C 13.241546 11.693429 11.178496 5.071667 2.591397 29 C 12.211890 10.805454 10.181027 4.217659 3.507820 30 C 10.884081 9.434165 8.843573 2.833513 4.829293 31 C 14.601724 13.098208 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522950 34 H 5.892766 4.291820 4.494392 4.141989 11.259000 35 H 7.542653 7.051206 6.639949 5.535672 11.013611 36 H 6.064796 4.910205 4.056507 2.556916 9.689377 37 H 10.036759 8.013098 8.054162 3.344692 7.737968 38 H 11.858791 9.955413 9.802888 4.102066 5.627721 39 H 13.965204 12.178885 11.884078 5.842890 3.486026 40 H 12.533812 11.280686 10.550613 4.846732 3.489228 41 H 10.109247 8.807011 8.109467 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111537 43 H 4.152065 2.772481 2.082459 5.053926 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744128 4.148317 2.689486 1.559411 0.000000 16 C 5.148382 5.061369 3.900197 2.590412 1.483027 17 C 5.898667 5.761676 4.990705 3.821323 2.454547 18 C 6.479628 5.908832 5.304312 4.364641 2.818376 19 C 5.932119 4.986513 4.493243 3.867051 2.425010 20 C 4.977463 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834575 4.749233 25 C 10.215347 9.658317 7.290811 6.184999 5.984881 26 C 11.294865 10.883496 8.486382 7.339919 7.198770 27 C 12.588242 12.073659 9.681889 8.584752 8.372971 28 C 12.909456 12.179306 9.844639 8.843415 8.523555 29 C 11.984572 11.104835 8.841242 7.917955 7.532631 30 C 10.620209 9.802114 7.517122 6.550541 6.205295 31 C 14.306909 13.515001 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148472 1.079844 2.882886 4.049552 4.422071 34 H 5.199252 5.469877 4.173250 2.767722 2.221494 35 H 7.546489 6.960227 6.336213 5.359805 3.803002 36 H 5.990078 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217595 11.002644 8.605315 7.405465 7.369503 39 H 13.435921 13.014560 10.605661 9.483119 9.308592 40 H 12.417389 11.380480 9.210857 8.390235 7.932187 41 H 9.948688 8.986626 6.786908 5.913912 5.502158 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126238 4.172570 4.688770 4.610250 3.885673 23 C 4.788630 5.656897 6.389661 6.669596 6.161576 24 C 4.880500 5.632730 6.062406 6.221652 5.788344 25 C 6.132398 6.712389 6.954226 7.133691 6.846960 26 C 7.190438 7.746764 8.098674 8.397982 8.142798 27 C 8.396741 8.852407 9.070928 9.366352 9.200258 28 C 8.689682 9.057741 9.053348 9.246472 9.153803 29 C 7.843678 8.196927 8.050610 8.119774 8.027975 30 C 6.538204 6.990961 6.941587 6.986807 6.796263 31 C 10.051286 10.348529 10.260619 10.456205 10.431046 32 H 5.705342 6.392953 7.101172 6.700071 5.841429 33 H 5.500773 6.100521 5.994828 4.900402 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701233 2.720763 37 H 5.620432 6.437493 7.258112 7.640156 7.172854 38 H 7.230322 7.850291 8.384929 8.760411 8.453142 39 H 9.249816 9.700153 9.989602 10.349439 10.190779 40 H 8.343245 8.616645 8.292840 8.270894 8.245886 41 H 5.999490 6.438480 6.245567 6.145845 5.942163 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014568 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098462 4.346626 4.736679 6.078044 35 H 4.883919 5.320163 6.782426 6.368730 7.078872 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346846 43 H 3.051761 4.063336 6.029627 6.067310 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074269 12.194212 12.177215 11.026452 9.779192 34 H 6.994284 8.272501 8.735499 8.028466 6.704206 35 H 8.162278 9.020945 8.932695 7.958702 6.975377 36 H 6.258319 7.315370 7.290562 6.190824 4.903140 37 H 2.915104 4.250976 5.292176 5.314300 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624816 9.730529 9.738330 8.632228 7.368970 43 H 8.453571 9.654847 9.879099 8.944820 7.635880 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127857 5.620325 6.061151 0.000000 35 H 10.054893 8.139812 6.990119 4.186910 0.000000 36 H 8.604304 6.918889 4.896922 3.974030 5.129430 37 H 6.632314 9.730598 9.760254 5.052151 7.595447 38 H 4.580447 11.775508 11.294099 6.874502 8.503301 39 H 2.671844 14.059699 13.176114 9.046106 9.917020 40 H 2.673134 13.268598 11.201478 8.646788 8.143565 41 H 4.596565 10.791824 8.889445 6.311313 6.326941 42 H 11.039579 5.196829 2.577238 4.782186 6.219360 43 H 11.231939 4.791812 3.555715 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622510 2.247657 0.000000 39 H 8.319430 4.699712 2.453089 0.000000 40 H 6.500065 6.336049 4.949236 4.294403 0.000000 41 H 4.083728 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875047 10.707102 8.879284 43 H 3.185547 6.905732 8.517566 10.538187 9.360255 41 42 43 41 H 0.000000 42 H 6.531231 0.000000 43 H 6.982744 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986191817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000024 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2623 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2490 2416. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000859 0.000000162 -0.000000324 2 9 0.000000334 0.000001476 -0.000000280 3 9 0.000000835 -0.000000315 0.000000430 4 8 -0.000000523 -0.000000109 -0.000000034 5 1 -0.000000490 -0.000000092 -0.000000171 6 7 0.000000417 -0.000000548 0.000000273 7 7 -0.000000196 -0.000000418 0.000000068 8 7 0.000000107 -0.000000689 0.000000146 9 7 -0.000000173 -0.000000091 -0.000000006 10 7 -0.000000141 0.000000026 -0.000000024 11 6 0.000000038 -0.000000198 0.000000094 12 6 0.000000556 -0.000000655 0.000000292 13 6 0.000000121 -0.000000730 0.000000261 14 6 0.000000021 -0.000000350 0.000000010 15 6 0.000000299 0.000000245 0.000000097 16 6 0.000000302 0.000000573 -0.000000045 17 6 0.000000426 0.000000983 -0.000000100 18 6 0.000001027 0.000001029 -0.000000011 19 6 0.000001366 0.000000336 0.000000272 20 6 0.000000960 0.000000260 0.000000117 21 6 0.000000018 -0.000000195 0.000000058 22 6 -0.000000205 -0.000000142 -0.000000058 23 6 -0.000000911 0.000000180 -0.000000288 24 6 -0.000000487 0.000000041 -0.000000168 25 6 -0.000000448 0.000000038 -0.000000123 26 6 -0.000000779 0.000000179 -0.000000223 27 6 -0.000000673 0.000000204 -0.000000274 28 6 -0.000000277 0.000000042 -0.000000081 29 6 0.000000033 -0.000000165 0.000000072 30 6 -0.000000024 -0.000000063 0.000000045 31 6 -0.000000161 -0.000000045 -0.000000156 32 1 -0.000000181 -0.000000143 -0.000000002 33 1 0.000000857 -0.000000829 0.000000451 34 1 -0.000000207 0.000000692 -0.000000230 35 1 0.000001139 0.000001261 0.000000093 36 1 0.000000308 -0.000000498 0.000000209 37 1 -0.000001241 0.000000315 -0.000000457 38 1 -0.000001113 0.000000277 -0.000000402 39 1 -0.000000969 0.000000266 -0.000000362 40 1 0.000000405 -0.000000225 0.000000168 41 1 0.000000260 -0.000000205 0.000000134 42 1 0.000000418 -0.000000878 0.000000330 43 1 -0.000000189 -0.000001004 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 4.55D-11 DEPred=-3.19D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00258 0.00330 0.00695 0.01110 Eigenvalues --- 0.01285 0.01488 0.01564 0.01634 0.01814 Eigenvalues --- 0.01898 0.01916 0.01983 0.02091 0.02107 Eigenvalues --- 0.02121 0.02168 0.02172 0.02205 0.02211 Eigenvalues --- 0.02227 0.02233 0.02248 0.02284 0.02384 Eigenvalues --- 0.02490 0.02543 0.02567 0.02599 0.02676 Eigenvalues --- 0.02856 0.03779 0.04274 0.05140 0.05702 Eigenvalues --- 0.05823 0.05867 0.06530 0.06724 0.07466 Eigenvalues --- 0.08143 0.08484 0.09235 0.10330 0.11906 Eigenvalues --- 0.13056 0.13525 0.15609 0.15828 0.15990 Eigenvalues --- 0.15999 0.16001 0.16004 0.16017 0.16102 Eigenvalues --- 0.16666 0.17827 0.18845 0.19472 0.21028 Eigenvalues --- 0.21794 0.22411 0.22724 0.22803 0.23670 Eigenvalues --- 0.23846 0.24207 0.24319 0.24480 0.24991 Eigenvalues --- 0.25135 0.25756 0.25986 0.26509 0.27673 Eigenvalues --- 0.28690 0.29784 0.30577 0.31699 0.32510 Eigenvalues --- 0.33138 0.34082 0.34358 0.34973 0.35064 Eigenvalues --- 0.35301 0.35325 0.35410 0.35441 0.35476 Eigenvalues --- 0.35523 0.35610 0.35630 0.35746 0.35880 Eigenvalues --- 0.36018 0.36195 0.36710 0.39885 0.40647 Eigenvalues --- 0.42441 0.42767 0.44605 0.46036 0.46239 Eigenvalues --- 0.46842 0.47863 0.48436 0.48975 0.49371 Eigenvalues --- 0.49857 0.51246 0.51885 0.52549 0.53415 Eigenvalues --- 0.54540 0.56331 0.56924 0.58970 0.60319 Eigenvalues --- 0.64988 0.67369 1.31577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.22499019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63205 0.36795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.472463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683765 5.295344 7.292387 2 9 0 -1.137264 7.903269 3.757341 3 9 0 3.818440 9.714442 3.897114 4 8 0 3.133870 5.686787 4.876764 5 1 0 3.390456 5.429204 3.965278 6 7 0 5.357703 7.367973 0.980741 7 7 0 4.538682 5.974601 2.543789 8 7 0 5.011179 7.105353 3.122091 9 7 0 2.005102 7.550187 8.468286 10 7 0 -0.404171 9.354715 15.459122 11 6 0 4.766615 6.183699 1.261117 12 6 0 5.489155 7.921433 2.171405 13 6 0 4.924871 7.275105 4.562739 14 6 0 3.516371 7.001183 5.052424 15 6 0 2.372896 8.051385 4.906469 16 6 0 1.033185 7.531601 4.539909 17 6 0 0.076971 8.365140 4.097096 18 6 0 0.271843 9.797731 4.214303 19 6 0 1.548559 10.216214 4.189071 20 6 0 2.585764 9.405060 4.366245 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263965 6.939207 7.351956 23 6 0 1.049635 5.495460 8.874056 24 6 0 1.314166 6.747659 9.348833 25 6 0 0.937960 7.291317 10.666854 26 6 0 0.268623 6.512022 11.616513 27 6 0 -0.078785 7.037728 12.848030 28 6 0 0.241594 8.363920 13.153336 29 6 0 0.910844 9.151727 12.213459 30 6 0 1.253456 8.616101 10.983769 31 6 0 -0.115852 8.912708 14.429323 32 1 0 4.496773 5.456335 0.509061 33 1 0 5.909624 8.892045 2.388619 34 1 0 0.829913 6.474738 4.644887 35 1 0 -0.578260 10.415005 4.498057 36 1 0 3.615480 8.436278 6.690831 37 1 0 0.527488 4.685063 9.359736 38 1 0 0.014704 5.481141 11.398186 39 1 0 -0.597081 6.426397 13.577602 40 1 0 1.158889 10.179866 12.450688 41 1 0 1.771716 9.219615 10.249453 42 1 0 5.255217 8.280368 4.805179 43 1 0 5.586404 6.550814 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083829 4.047280 4.790701 4.066490 7 N 5.582215 6.116276 4.041862 2.738450 1.906964 8 N 5.633754 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673811 5.372878 4.200644 5.166707 10 N 9.355936 11.814220 12.314215 11.745541 12.724672 11 C 6.831497 6.636553 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210452 17 C 4.713313 1.342805 3.982361 4.138369 4.429027 18 C 5.633792 2.404866 3.561727 5.052714 5.373248 19 C 5.819261 3.570679 2.342941 4.847870 5.134017 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063072 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692864 4.943295 5.918781 25 C 3.990885 7.240332 7.745843 6.397006 7.375183 26 C 4.709671 8.104238 9.079968 7.369862 8.334250 27 C 6.083392 9.192941 10.122849 8.699843 9.670898 28 C 6.771022 9.507795 10.014758 9.167003 10.146344 29 C 6.299686 8.789728 8.827931 8.412773 9.382864 30 C 4.983863 7.644928 7.616179 7.029391 7.998893 31 C 8.201207 10.768168 11.271595 10.593329 11.572607 32 H 7.345232 6.948465 5.483658 4.581205 3.629064 33 H 7.405476 7.246358 2.706463 4.916234 4.563259 34 H 3.021471 2.588092 4.470585 2.445987 2.848050 35 H 6.255874 2.677679 4.492537 6.023236 6.394746 36 H 3.736156 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281450 6.152277 38 H 4.435975 8.097916 9.415696 7.231903 8.163732 39 H 6.781259 9.945374 11.136423 9.495873 10.454263 40 H 7.123351 9.275208 8.969586 9.025111 9.977518 41 H 4.914456 7.234808 6.692246 6.572832 7.515211 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675123 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606472 13 C 3.609248 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819152 3.322577 3.615663 10.989507 16 C 5.603205 4.324033 4.244565 4.046865 11.163286 17 C 6.212257 5.294744 5.184989 4.846560 11.415183 18 C 6.498124 5.967651 5.559059 5.113905 11.273829 19 C 5.737197 5.444177 4.775525 5.062392 11.470370 20 C 4.826490 4.347791 3.566401 4.539214 11.488871 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821634 10.041740 9.746748 3.742255 4.826925 27 C 13.057450 11.341456 10.977532 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805455 10.181030 4.217659 3.507820 30 C 10.884081 9.434167 8.843576 2.833513 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522952 34 H 5.892767 4.291820 4.494392 4.141986 11.258993 35 H 7.542650 7.051202 6.639948 5.535672 11.013604 36 H 6.064795 4.910205 4.056506 2.556917 9.689379 37 H 10.036759 8.013097 8.054161 3.344692 7.737968 38 H 11.858791 9.955412 9.802886 4.102066 5.627721 39 H 13.965204 12.178884 11.884077 5.842890 3.486026 40 H 12.533813 11.280688 10.550616 4.846732 3.489227 41 H 10.109248 8.807013 8.109471 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111540 43 H 4.152065 2.772481 2.082459 5.053928 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761675 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834575 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294864 10.883495 8.486381 7.339919 7.198770 27 C 12.588242 12.073658 9.681889 8.584752 8.372970 28 C 12.909456 12.179306 9.844641 8.843415 8.523552 29 C 11.984572 11.104837 8.841246 7.917956 7.532626 30 C 10.620209 9.802116 7.517126 6.550542 6.205290 31 C 14.306908 13.515002 11.200005 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546484 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217594 11.002642 8.605311 7.405464 7.369506 39 H 13.435920 13.014559 10.605660 9.483118 9.308593 40 H 12.417389 11.380483 9.210863 8.390236 7.932181 41 H 9.948689 8.986629 6.786916 5.913914 5.502151 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389663 6.669597 6.161576 24 C 4.880499 5.632729 6.062407 6.221652 5.788344 25 C 6.132395 6.712386 6.954225 7.133690 6.846959 26 C 7.190440 7.746768 8.098679 8.397986 8.142800 27 C 8.396741 8.852408 9.070932 9.366354 9.200259 28 C 8.689677 9.057736 9.053344 9.246469 9.153800 29 C 7.843669 8.196915 8.050599 8.119767 8.027970 30 C 6.538195 6.990949 6.941577 6.986800 6.796258 31 C 10.051281 10.348523 10.260614 10.456201 10.431043 32 H 5.705340 6.392948 7.101167 6.700065 5.841425 33 H 5.500774 6.100521 5.994828 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437494 7.258114 7.640157 7.172854 38 H 7.230329 7.850302 8.384941 8.760420 8.453146 39 H 9.249818 9.700158 9.989609 10.349444 10.190782 40 H 8.343233 8.616628 8.292823 8.270881 8.245879 41 H 5.999476 6.438462 6.245549 6.145831 5.942155 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965312 3.098461 4.346624 4.736676 6.078040 35 H 4.883921 5.320165 6.782428 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074268 12.194212 12.177216 11.026455 9.779195 34 H 6.994284 8.272500 8.735493 8.028456 6.704197 35 H 8.162286 9.020950 8.932691 7.958689 6.975364 36 H 6.258319 7.315370 7.290563 6.190827 4.903143 37 H 2.915104 4.250976 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624815 9.730529 9.738332 8.632233 7.368974 43 H 8.453569 9.654847 9.879103 8.944829 7.635889 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127851 5.620325 6.061153 0.000000 35 H 10.054887 8.139806 6.990119 4.186910 0.000000 36 H 8.604306 6.918888 4.896922 3.974029 5.129432 37 H 6.632313 9.730598 9.760254 5.052149 7.595449 38 H 4.580447 11.775508 11.294097 6.874507 8.503317 39 H 2.671844 14.059699 13.176113 9.046107 9.917030 40 H 2.673134 13.268597 11.201482 8.646776 8.143545 41 H 4.596565 10.791823 8.889449 6.311300 6.326919 42 H 11.039582 5.196828 2.577238 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622508 2.247657 0.000000 39 H 8.319430 4.699712 2.453089 0.000000 40 H 6.500069 6.336049 4.949236 4.294402 0.000000 41 H 4.083733 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875043 10.707101 8.879291 43 H 3.185548 6.905732 8.517560 10.538185 9.360267 41 42 43 41 H 0.000000 42 H 6.531239 0.000000 43 H 6.982757 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987713911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000847 0.000000109 -0.000000285 2 9 0.000000389 0.000001492 -0.000000259 3 9 0.000000988 -0.000000274 0.000000375 4 8 -0.000000476 -0.000000132 -0.000000110 5 1 -0.000000505 -0.000000131 -0.000000120 6 7 0.000000438 -0.000000510 0.000000273 7 7 -0.000000168 -0.000000391 0.000000028 8 7 0.000000145 -0.000000588 0.000000238 9 7 -0.000000153 -0.000000120 0.000000021 10 7 -0.000000103 -0.000000023 -0.000000095 11 6 0.000000021 -0.000000319 0.000000072 12 6 0.000000521 -0.000000677 0.000000279 13 6 0.000000099 -0.000000721 0.000000210 14 6 -0.000000054 -0.000000293 0.000000065 15 6 0.000000350 0.000000175 0.000000060 16 6 0.000000211 0.000000633 -0.000000094 17 6 0.000000471 0.000000984 -0.000000116 18 6 0.000001056 0.000001003 0.000000065 19 6 0.000001203 0.000000456 0.000000227 20 6 0.000000838 0.000000150 0.000000212 21 6 0.000000076 -0.000000229 0.000000068 22 6 -0.000000287 -0.000000074 -0.000000059 23 6 -0.000000906 0.000000212 -0.000000312 24 6 -0.000000517 0.000000060 -0.000000161 25 6 -0.000000437 0.000000032 -0.000000143 26 6 -0.000000787 0.000000187 -0.000000350 27 6 -0.000000765 0.000000039 -0.000000298 28 6 -0.000000255 -0.000000006 -0.000000136 29 6 0.000000179 -0.000000045 -0.000000040 30 6 0.000000023 -0.000000162 -0.000000005 31 6 -0.000000275 0.000000128 0.000000191 32 1 -0.000000181 -0.000000153 -0.000000013 33 1 0.000000847 -0.000000837 0.000000473 34 1 -0.000000195 0.000000696 -0.000000241 35 1 0.000001184 0.000001225 0.000000064 36 1 0.000000317 -0.000000486 0.000000220 37 1 -0.000001231 0.000000319 -0.000000446 38 1 -0.000001158 0.000000301 -0.000000412 39 1 -0.000001029 0.000000275 -0.000000345 40 1 0.000000451 -0.000000212 0.000000213 41 1 0.000000297 -0.000000221 0.000000155 42 1 0.000000424 -0.000000862 0.000000347 43 1 -0.000000199 -0.000001010 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000485 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 0.000000039 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -3.59D-11 DEPred=-7.47D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00279 0.00355 0.00779 0.01080 Eigenvalues --- 0.01261 0.01473 0.01580 0.01712 0.01815 Eigenvalues --- 0.01892 0.01915 0.02001 0.02081 0.02107 Eigenvalues --- 0.02121 0.02169 0.02172 0.02208 0.02217 Eigenvalues --- 0.02233 0.02244 0.02249 0.02300 0.02406 Eigenvalues --- 0.02511 0.02543 0.02572 0.02609 0.02668 Eigenvalues --- 0.02848 0.03907 0.04327 0.05161 0.05714 Eigenvalues --- 0.05832 0.05900 0.06583 0.06727 0.07466 Eigenvalues --- 0.08290 0.08622 0.09224 0.10496 0.12350 Eigenvalues --- 0.13165 0.13478 0.15795 0.15925 0.15991 Eigenvalues --- 0.15997 0.16001 0.16007 0.16021 0.16095 Eigenvalues --- 0.16742 0.17869 0.18701 0.19484 0.21067 Eigenvalues --- 0.22007 0.22475 0.22776 0.22922 0.23861 Eigenvalues --- 0.23902 0.24285 0.24351 0.24569 0.24989 Eigenvalues --- 0.25109 0.25683 0.25894 0.26543 0.27937 Eigenvalues --- 0.29014 0.29770 0.30926 0.31698 0.32501 Eigenvalues --- 0.33236 0.34116 0.34364 0.35000 0.35072 Eigenvalues --- 0.35275 0.35344 0.35410 0.35455 0.35475 Eigenvalues --- 0.35483 0.35584 0.35665 0.35753 0.35882 Eigenvalues --- 0.36020 0.36218 0.36684 0.40615 0.42179 Eigenvalues --- 0.42746 0.43382 0.45270 0.46036 0.46241 Eigenvalues --- 0.46908 0.48121 0.48499 0.49281 0.49853 Eigenvalues --- 0.49998 0.51337 0.51960 0.52645 0.53705 Eigenvalues --- 0.54480 0.56352 0.57218 0.58932 0.60500 Eigenvalues --- 0.65023 0.67412 1.31330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.71672906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48156 0.51844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 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-0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 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 0.000007 0.000004 NO Predicted change in Energy=-5.751237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295348 7.292384 2 9 0 -1.137266 7.903264 3.757337 3 9 0 3.818435 9.714443 3.897108 4 8 0 3.133871 5.686788 4.876766 5 1 0 3.390460 5.429204 3.965281 6 7 0 5.357706 7.367970 0.980744 7 7 0 4.538690 5.974599 2.543793 8 7 0 5.011181 7.105354 3.122093 9 7 0 2.005100 7.550189 8.468286 10 7 0 -0.404161 9.354710 15.459128 11 6 0 4.766623 6.183694 1.261121 12 6 0 5.489155 7.921434 2.171406 13 6 0 4.924870 7.275109 4.562741 14 6 0 3.516370 7.001185 5.052424 15 6 0 2.372894 8.051385 4.906466 16 6 0 1.033183 7.531600 4.539906 17 6 0 0.076968 8.365137 4.097092 18 6 0 0.271838 9.797729 4.214298 19 6 0 1.548554 10.216212 4.189067 20 6 0 2.585760 9.405060 4.366241 21 6 0 3.014532 7.630059 6.283710 22 6 0 2.263961 6.939210 7.351954 23 6 0 1.049631 5.495463 8.874054 24 6 0 1.314163 6.747661 9.348832 25 6 0 0.937959 7.291317 10.666854 26 6 0 0.268616 6.512025 11.616510 27 6 0 -0.078790 7.037729 12.848028 28 6 0 0.241598 8.363918 13.153338 29 6 0 0.910855 9.151723 12.213464 30 6 0 1.253464 8.616098 10.983773 31 6 0 -0.115844 8.912705 14.429327 32 1 0 4.496786 5.456328 0.509067 33 1 0 5.909619 8.892048 2.388619 34 1 0 0.829913 6.474737 4.644883 35 1 0 -0.578265 10.415002 4.498052 36 1 0 3.615475 8.436282 6.690830 37 1 0 0.527484 4.685065 9.359734 38 1 0 0.014689 5.481146 11.398179 39 1 0 -0.597090 6.426400 13.577598 40 1 0 1.158906 10.179860 12.450697 41 1 0 1.771729 9.219611 10.249460 42 1 0 5.255213 8.280374 4.805179 43 1 0 5.586403 6.550820 5.045176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163769 4.307097 0.981322 0.000000 6 N 7.591472 7.083831 4.047280 4.790700 4.066489 7 N 5.582215 6.116282 4.041864 2.738450 1.906965 8 N 5.633754 6.232462 2.971638 2.935217 2.479351 9 N 2.563262 5.673814 5.372880 4.200643 5.166706 10 N 9.355936 11.814231 12.314220 11.745540 12.724672 11 C 6.831497 6.636559 4.507070 3.998210 3.126589 12 C 6.899405 6.813586 2.997371 4.226106 3.719371 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965992 16 C 3.605581 2.336963 3.596612 2.815971 3.210454 17 C 4.713309 1.342805 3.982360 4.138369 4.429030 18 C 5.633788 2.404867 3.561727 5.052715 5.373250 19 C 5.819258 3.570679 2.342941 4.847870 5.134018 20 C 5.125003 4.060428 1.354729 3.792968 4.076242 21 C 2.870410 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063070 7.087740 4.512093 5.438744 24 C 2.544561 6.213674 6.692866 4.943295 5.918780 25 C 3.990885 7.240336 7.745847 6.397005 7.375183 26 C 4.709671 8.104237 9.079970 7.369861 8.334250 27 C 6.083392 9.192943 10.122852 8.699843 9.670897 28 C 6.771022 9.507803 10.014763 9.167002 10.146343 29 C 6.299686 8.789741 8.827936 8.412772 9.382864 30 C 4.983863 7.644940 7.616184 7.029391 7.998893 31 C 8.201207 10.768178 11.271600 10.593329 11.572606 32 H 7.345231 6.948474 5.483660 4.581205 3.629064 33 H 7.405475 7.246355 2.706460 4.916233 4.563257 34 H 3.021469 2.588092 4.470585 2.445987 2.848052 35 H 6.255870 2.677680 4.492537 6.023237 6.394748 36 H 3.736156 5.610528 3.078923 3.329037 4.064698 37 H 2.446090 6.671960 8.121901 5.281450 6.152276 38 H 4.435974 8.097909 9.415697 7.231903 8.163731 39 H 6.781259 9.945373 11.136425 9.495872 10.454263 40 H 7.123351 9.275226 8.969592 9.025110 9.977518 41 H 4.914456 7.234824 6.692252 6.572831 7.515210 42 H 5.277485 6.488757 2.223843 3.351403 3.508832 43 H 4.675124 6.978206 3.801615 2.605730 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606472 13 C 3.609248 2.432409 1.453180 4.884057 12.306688 14 C 4.483707 2.896937 2.443663 3.775375 11.367019 15 C 4.978701 3.819155 3.322578 3.615664 10.989511 16 C 5.603205 4.324037 4.244567 4.046868 11.163293 17 C 6.212259 5.294750 5.184991 4.846563 11.415192 18 C 6.498127 5.967657 5.559061 5.113907 11.273839 19 C 5.737199 5.444182 4.775527 5.062394 11.470378 20 C 4.826491 4.347795 3.566402 4.539216 11.488877 21 C 5.803499 4.364697 3.775943 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250390 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041740 9.746747 3.742255 4.826925 27 C 13.057450 11.341456 10.977531 4.877228 3.506010 28 C 13.241546 11.693429 11.178497 5.071667 2.591397 29 C 12.211891 10.805455 10.181028 4.217659 3.507820 30 C 10.884082 9.434166 8.843574 2.833513 4.829293 31 C 14.601724 13.098208 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349028 14.522950 34 H 5.892766 4.291823 4.494393 4.141988 11.259000 35 H 7.542653 7.051208 6.639950 5.535674 11.013615 36 H 6.064795 4.910206 4.056507 2.556916 9.689378 37 H 10.036758 8.013097 8.054161 3.344692 7.737968 38 H 11.858790 9.955412 9.802886 4.102066 5.627721 39 H 13.965203 12.178884 11.884076 5.842890 3.486026 40 H 12.533813 11.280687 10.550614 4.846732 3.489227 41 H 10.109249 8.807013 8.109469 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111538 43 H 4.152065 2.772480 2.082459 5.053925 12.336898 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744129 4.148316 2.689486 1.559411 0.000000 16 C 5.148384 5.061368 3.900197 2.590412 1.483027 17 C 5.898669 5.761676 4.990706 3.821323 2.454547 18 C 6.479629 5.908831 5.304312 4.364642 2.818376 19 C 5.932119 4.986511 4.493242 3.867051 2.425010 20 C 4.977463 3.930414 3.169660 2.667489 1.472953 21 C 5.512549 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397631 6.063996 4.791332 4.901583 24 C 8.811845 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658316 7.290811 6.184999 5.984882 26 C 11.294864 10.883495 8.486381 7.339919 7.198771 27 C 12.588242 12.073658 9.681888 8.584751 8.372972 28 C 12.909456 12.179306 9.844638 8.843415 8.523555 29 C 11.984573 11.104836 8.841243 7.917956 7.532631 30 C 10.620210 9.802115 7.517123 6.550541 6.205295 31 C 14.306909 13.515001 11.200002 10.235878 9.880312 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049551 4.422070 34 H 5.199254 5.469877 4.173250 2.767723 2.221494 35 H 7.546491 6.960226 6.336214 5.359805 3.803002 36 H 5.990078 4.919445 2.755286 2.180298 2.208191 37 H 9.263030 9.314737 7.004033 5.731559 5.879562 38 H 11.217593 11.002642 8.605312 7.405464 7.369504 39 H 13.435920 13.014558 10.605659 9.483118 9.308593 40 H 12.417390 11.380482 9.210858 8.390236 7.932187 41 H 9.948690 8.986628 6.786911 5.913913 5.502157 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185372 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610250 3.885673 23 C 4.788629 5.656896 6.389662 6.669596 6.161576 24 C 4.880500 5.632731 6.062408 6.221653 5.788345 25 C 6.132398 6.712390 6.954229 7.133693 6.846962 26 C 7.190440 7.746767 8.098679 8.397986 8.142801 27 C 8.396743 8.852410 9.070934 9.366356 9.200261 28 C 8.689683 9.057743 9.053351 9.246475 9.153805 29 C 7.843677 8.196926 8.050610 8.119776 8.027976 30 C 6.538203 6.990959 6.941587 6.986808 6.796264 31 C 10.051287 10.348531 10.260623 10.456208 10.431049 32 H 5.705345 6.392956 7.101175 6.700072 5.841430 33 H 5.500771 6.100519 5.994826 4.900399 3.901566 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720764 37 H 5.620430 6.437492 7.258112 7.640156 7.172853 38 H 7.230325 7.850297 8.384936 8.760416 8.453145 39 H 9.249819 9.700158 9.989609 10.349444 10.190783 40 H 8.343243 8.616643 8.292839 8.270894 8.245887 41 H 5.999487 6.438476 6.245564 6.145843 5.942163 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014567 6.460580 8.787329 8.611689 9.788204 34 H 2.965313 3.098462 4.346624 4.736678 6.078044 35 H 4.883919 5.320163 6.782426 6.368731 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051761 4.063336 6.029627 6.067309 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654241 12.787016 11.411519 33 H 11.074268 12.194211 12.177215 11.026453 9.779193 34 H 6.994285 8.272502 8.735498 8.028464 6.704204 35 H 8.162284 9.020951 8.932698 7.958702 6.975376 36 H 6.258319 7.315370 7.290562 6.190826 4.903141 37 H 2.915104 4.250975 5.292176 5.314300 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624815 9.730528 9.738330 8.632230 7.368971 43 H 8.453567 9.654844 9.879098 8.944821 7.635881 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127857 5.620328 6.061150 0.000000 35 H 10.054897 8.139815 6.990117 4.186910 0.000000 36 H 8.604305 6.918889 4.896922 3.974030 5.129430 37 H 6.632313 9.730597 9.760253 5.052149 7.595447 38 H 4.580447 11.775507 11.294097 6.874505 8.503310 39 H 2.671844 14.059698 13.176113 9.046108 9.917029 40 H 2.673134 13.268599 11.201480 8.646786 8.143563 41 H 4.596565 10.791825 8.889446 6.311310 6.326936 42 H 11.039580 5.196828 2.577238 4.782186 6.219359 43 H 11.231938 4.791812 3.555715 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622509 2.247657 0.000000 39 H 8.319430 4.699712 2.453089 0.000000 40 H 6.500067 6.336049 4.949236 4.294403 0.000000 41 H 4.083730 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875045 10.707101 8.879286 43 H 3.185546 6.905731 8.517562 10.538183 9.360257 41 42 43 41 H 0.000000 42 H 6.531234 0.000000 43 H 6.982747 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986182821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1875 5. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 0.000000100 -0.000000273 2 9 0.000000376 0.000001486 -0.000000249 3 9 0.000000992 -0.000000272 0.000000387 4 8 -0.000000471 -0.000000136 -0.000000142 5 1 -0.000000516 -0.000000119 -0.000000102 6 7 0.000000433 -0.000000531 0.000000237 7 7 -0.000000243 -0.000000353 0.000000019 8 7 0.000000173 -0.000000625 0.000000217 9 7 -0.000000186 -0.000000139 0.000000009 10 7 -0.000000122 -0.000000032 -0.000000171 11 6 -0.000000029 -0.000000296 0.000000064 12 6 0.000000602 -0.000000689 0.000000342 13 6 0.000000100 -0.000000716 0.000000231 14 6 -0.000000028 -0.000000289 0.000000058 15 6 0.000000318 0.000000151 0.000000041 16 6 0.000000205 0.000000642 -0.000000098 17 6 0.000000540 0.000001054 -0.000000117 18 6 0.000001011 0.000000916 0.000000095 19 6 0.000001124 0.000000561 0.000000207 20 6 0.000000909 0.000000084 0.000000220 21 6 0.000000075 -0.000000241 0.000000075 22 6 -0.000000253 -0.000000065 -0.000000058 23 6 -0.000000894 0.000000211 -0.000000293 24 6 -0.000000503 0.000000078 -0.000000151 25 6 -0.000000426 0.000000034 -0.000000126 26 6 -0.000000697 0.000000177 -0.000000359 27 6 -0.000000734 -0.000000066 -0.000000297 28 6 -0.000000256 -0.000000024 -0.000000202 29 6 0.000000151 0.000000035 -0.000000127 30 6 -0.000000034 -0.000000196 -0.000000047 31 6 -0.000000301 0.000000199 0.000000386 32 1 -0.000000212 -0.000000137 -0.000000019 33 1 0.000000871 -0.000000843 0.000000474 34 1 -0.000000200 0.000000716 -0.000000235 35 1 0.000001214 0.000001213 0.000000047 36 1 0.000000316 -0.000000486 0.000000218 37 1 -0.000001235 0.000000315 -0.000000454 38 1 -0.000001100 0.000000288 -0.000000375 39 1 -0.000000988 0.000000262 -0.000000302 40 1 0.000000382 -0.000000181 0.000000203 41 1 0.000000246 -0.000000199 0.000000142 42 1 0.000000427 -0.000000871 0.000000341 43 1 -0.000000196 -0.000001016 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000484 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 0.000000069 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= 2.73D-11 DEPred=-5.75D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00197 0.00332 0.00671 0.01110 Eigenvalues --- 0.01319 0.01477 0.01571 0.01608 0.01816 Eigenvalues --- 0.01900 0.01915 0.01989 0.02100 0.02106 Eigenvalues --- 0.02123 0.02168 0.02172 0.02207 0.02211 Eigenvalues --- 0.02231 0.02234 0.02250 0.02299 0.02395 Eigenvalues --- 0.02498 0.02546 0.02568 0.02600 0.02667 Eigenvalues --- 0.02854 0.03782 0.04419 0.05212 0.05698 Eigenvalues --- 0.05832 0.05884 0.06526 0.06725 0.07468 Eigenvalues --- 0.08144 0.08326 0.09236 0.10211 0.11872 Eigenvalues --- 0.12987 0.14070 0.15636 0.15846 0.15989 Eigenvalues --- 0.15999 0.16001 0.16007 0.16024 0.16111 Eigenvalues --- 0.16637 0.17868 0.18773 0.19537 0.21013 Eigenvalues --- 0.21779 0.22335 0.22791 0.22862 0.23780 Eigenvalues --- 0.23879 0.24229 0.24334 0.24485 0.24993 Eigenvalues --- 0.25171 0.25771 0.26079 0.26567 0.27604 Eigenvalues --- 0.29126 0.29756 0.30575 0.31707 0.32539 Eigenvalues --- 0.33145 0.34232 0.34366 0.34967 0.35075 Eigenvalues --- 0.35288 0.35306 0.35397 0.35412 0.35474 Eigenvalues --- 0.35480 0.35588 0.35626 0.35719 0.35878 Eigenvalues --- 0.36015 0.36215 0.36696 0.40085 0.41340 Eigenvalues --- 0.42390 0.42772 0.44483 0.46040 0.46245 Eigenvalues --- 0.46881 0.47962 0.48446 0.48957 0.49671 Eigenvalues --- 0.50071 0.51240 0.51796 0.52568 0.53376 Eigenvalues --- 0.54490 0.56365 0.56904 0.58847 0.60306 Eigenvalues --- 0.64974 0.67274 1.33463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.19124516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35906 0.64094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000007 0.000004 NO Predicted change in Energy=-7.704464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683770 5.295343 7.292389 2 9 0 -1.137264 7.903265 3.757345 3 9 0 3.818438 9.714441 3.897111 4 8 0 3.133872 5.686786 4.876765 5 1 0 3.390456 5.429204 3.965278 6 7 0 5.357703 7.367974 0.980740 7 7 0 4.538679 5.974604 2.543787 8 7 0 5.011178 7.105354 3.122089 9 7 0 2.005103 7.550186 8.468287 10 7 0 -0.404176 9.354717 15.459120 11 6 0 4.766612 6.183702 1.261115 12 6 0 5.489157 7.921434 2.171404 13 6 0 4.924871 7.275106 4.562738 14 6 0 3.516372 7.001183 5.052424 15 6 0 2.372896 8.051384 4.906470 16 6 0 1.033185 7.531600 4.539911 17 6 0 0.076970 8.365138 4.097098 18 6 0 0.271841 9.797729 4.214305 19 6 0 1.548558 10.216212 4.189072 20 6 0 2.585763 9.405059 4.366245 21 6 0 3.014537 7.630056 6.283711 22 6 0 2.263968 6.939207 7.351957 23 6 0 1.049640 5.495459 8.874058 24 6 0 1.314168 6.747658 9.348834 25 6 0 0.937961 7.291317 10.666854 26 6 0 0.268618 6.512024 11.616510 27 6 0 -0.078792 7.037730 12.848027 28 6 0 0.241592 8.363921 13.153335 29 6 0 0.910849 9.151726 12.213460 30 6 0 1.253462 8.616099 10.983771 31 6 0 -0.115855 8.912710 14.429321 32 1 0 4.496768 5.456340 0.509059 33 1 0 5.909628 8.892044 2.388619 34 1 0 0.829914 6.474737 4.644889 35 1 0 -0.578261 10.415003 4.498059 36 1 0 3.615481 8.436278 6.690831 37 1 0 0.527494 4.685061 9.359739 38 1 0 0.014693 5.481145 11.398181 39 1 0 -0.597093 6.426402 13.577597 40 1 0 1.158897 10.179864 12.450691 41 1 0 1.771727 9.219611 10.249458 42 1 0 5.255217 8.280369 4.805178 43 1 0 5.586405 6.550815 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940494 4.201232 0.000000 5 H 3.741706 5.163765 4.307095 0.981322 0.000000 6 N 7.591475 7.083831 4.047278 4.790702 4.066492 7 N 5.582214 6.116272 4.041858 2.738450 1.906964 8 N 5.633754 6.232460 2.971636 2.935217 2.479352 9 N 2.563262 5.673809 5.372879 4.200644 5.166707 10 N 9.355936 11.814215 12.314216 11.745542 12.724673 11 C 6.831498 6.636552 4.507065 3.998211 3.126591 12 C 6.899406 6.813589 2.997373 4.226109 3.719373 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965990 16 C 3.605584 2.336963 3.596613 2.815971 3.210451 17 C 4.713314 1.342805 3.982360 4.138369 4.429026 18 C 5.633793 2.404866 3.561727 5.052714 5.373247 19 C 5.819262 3.570679 2.342941 4.847870 5.134015 20 C 5.125005 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063071 7.087740 4.512093 5.438744 24 C 2.544561 6.213670 6.692865 4.943296 5.918781 25 C 3.990885 7.240329 7.745844 6.397006 7.375183 26 C 4.709671 8.104229 9.079968 7.369862 8.334251 27 C 6.083392 9.192933 10.122849 8.699844 9.670898 28 C 6.771022 9.507790 10.014759 9.167003 10.146344 29 C 6.299686 8.789727 8.827932 8.412773 9.382864 30 C 4.983863 7.644929 7.616180 7.029391 7.998893 31 C 8.201208 10.768163 11.271596 10.593330 11.572607 32 H 7.345232 6.948462 5.483653 4.581205 3.629064 33 H 7.405478 7.246364 2.706467 4.916235 4.563260 34 H 3.021472 2.588092 4.470585 2.445987 2.848049 35 H 6.255875 2.677680 4.492537 6.023237 6.394744 36 H 3.736156 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097904 9.415695 7.231904 8.163732 39 H 6.781259 9.945363 11.136423 9.495873 10.454264 40 H 7.123351 9.275211 8.969588 9.025111 9.977518 41 H 4.914456 7.234813 6.692248 6.572832 7.515210 42 H 5.277484 6.488758 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483709 2.896935 2.443663 3.775375 11.367020 15 C 4.978702 3.819149 3.322577 3.615662 10.989506 16 C 5.603207 4.324030 4.244565 4.046864 11.163283 17 C 6.212259 5.294740 5.184988 4.846559 11.415179 18 C 6.498125 5.967647 5.559058 5.113904 11.273825 19 C 5.737197 5.444173 4.775524 5.062392 11.470368 20 C 4.826490 4.347788 3.566400 4.539214 11.488871 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870163 23 C 9.185325 7.243984 7.167336 2.302057 7.769845 24 C 9.314502 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576081 2.457541 5.387464 26 C 11.821634 10.041740 9.746749 3.742255 4.826925 27 C 13.057451 11.341456 10.977533 4.877228 3.506011 28 C 13.241546 11.693429 11.178498 5.071667 2.591397 29 C 12.211891 10.805454 10.181030 4.217659 3.507820 30 C 10.884082 9.434165 8.843575 2.833513 4.829293 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522954 34 H 5.892769 4.291817 4.494393 4.141984 11.258990 35 H 7.542651 7.051198 6.639947 5.535671 11.013599 36 H 6.064795 4.910204 4.056506 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344692 7.737968 38 H 11.858792 9.955412 9.802888 4.102066 5.627721 39 H 13.965205 12.178885 11.884078 5.842890 3.486026 40 H 12.533813 11.280686 10.550616 4.846732 3.489228 41 H 10.109248 8.807011 8.109470 2.452348 5.647424 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152064 2.772483 2.082459 5.053929 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148319 2.689486 1.559411 0.000000 16 C 5.148379 5.061372 3.900197 2.590412 1.483027 17 C 5.898661 5.761679 4.990705 3.821323 2.454547 18 C 6.479621 5.908834 5.304312 4.364642 2.818376 19 C 5.932111 4.986513 4.493242 3.867051 2.425010 20 C 4.977457 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180999 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063996 4.791332 4.901584 24 C 8.811845 8.385927 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294865 10.883497 8.486383 7.339919 7.198768 27 C 12.588242 12.073660 9.681891 8.584752 8.372968 28 C 12.909456 12.179308 9.844642 8.843415 8.523551 29 C 11.984571 11.104838 8.841246 7.917956 7.532625 30 C 10.620208 9.802117 7.517126 6.550542 6.205290 31 C 14.306909 13.515004 11.200006 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049554 4.422076 34 H 5.199252 5.469882 4.173250 2.767722 2.221494 35 H 7.546482 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217594 11.002644 8.605314 7.405464 7.369502 39 H 13.435921 13.014561 10.605662 9.483119 9.308590 40 H 12.417389 11.380484 9.210863 8.390236 7.932181 41 H 9.948688 8.986629 6.786914 5.913913 5.502152 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788629 5.656897 6.389663 6.669597 6.161577 24 C 4.880497 5.632728 6.062406 6.221651 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846958 26 C 7.190435 7.746762 8.098673 8.397982 8.142798 27 C 8.396737 8.852402 9.070926 9.366350 9.200257 28 C 8.689675 9.057733 9.053341 9.246467 9.153800 29 C 7.843669 8.196915 8.050599 8.119767 8.027970 30 C 6.538195 6.990950 6.941578 6.986801 6.796259 31 C 10.051278 10.348519 10.260611 10.456199 10.431043 32 H 5.705337 6.392945 7.101162 6.700061 5.841422 33 H 5.500779 6.100527 5.994834 4.900407 3.901573 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620431 6.437494 7.258115 7.640157 7.172854 38 H 7.230322 7.850293 8.384933 8.760414 8.453143 39 H 9.249813 9.700150 9.989601 10.349439 10.190779 40 H 8.343234 8.616630 8.292826 8.270884 8.245880 41 H 5.999479 6.438466 6.245554 6.145836 5.942158 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510026 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014570 6.460583 8.787332 8.611692 9.788207 34 H 2.965312 3.098460 4.346623 4.736674 6.078038 35 H 4.883921 5.320165 6.782429 6.368729 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074271 12.194215 12.177219 11.026456 9.779196 34 H 6.994279 8.272495 8.735490 8.028455 6.704196 35 H 8.162278 9.020942 8.932686 7.958689 6.975365 36 H 6.258320 7.315371 7.290564 6.190827 4.903143 37 H 2.915104 4.250975 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624817 9.730531 9.738333 8.632233 7.368974 43 H 8.453573 9.654850 9.879106 8.944829 7.635888 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127848 5.620323 6.061157 0.000000 35 H 10.054883 8.139802 6.990125 4.186910 0.000000 36 H 8.604307 6.918887 4.896923 3.974029 5.129432 37 H 6.632314 9.730598 9.760256 5.052149 7.595450 38 H 4.580447 11.775507 11.294100 6.874501 8.503307 39 H 2.671845 14.059698 13.176116 9.046101 9.917020 40 H 2.673134 13.268596 11.201483 8.646776 8.143547 41 H 4.596566 10.791822 8.889449 6.311302 6.326925 42 H 11.039584 5.196828 2.577238 4.782186 6.219361 43 H 11.231947 4.791814 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622510 2.247657 0.000000 39 H 8.319431 4.699712 2.453089 0.000000 40 H 6.500068 6.336049 4.949237 4.294403 0.000000 41 H 4.083732 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875046 10.707103 8.879290 43 H 3.185548 6.905731 8.517565 10.538190 9.360266 41 42 43 41 H 0.000000 42 H 6.531237 0.000000 43 H 6.982754 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988011835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2430 2265. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000853 0.000000131 -0.000000275 2 9 0.000000389 0.000001484 -0.000000257 3 9 0.000001093 -0.000000246 0.000000339 4 8 -0.000000484 -0.000000140 -0.000000144 5 1 -0.000000517 -0.000000125 -0.000000089 6 7 0.000000461 -0.000000454 0.000000236 7 7 -0.000000161 -0.000000384 0.000000049 8 7 0.000000189 -0.000000562 0.000000159 9 7 -0.000000128 -0.000000100 -0.000000035 10 7 -0.000000126 0.000000003 -0.000000021 11 6 -0.000000024 -0.000000383 0.000000106 12 6 0.000000499 -0.000000677 0.000000373 13 6 0.000000081 -0.000000737 0.000000198 14 6 -0.000000042 -0.000000229 0.000000072 15 6 0.000000337 0.000000059 0.000000026 16 6 0.000000120 0.000000697 -0.000000122 17 6 0.000000592 0.000001062 -0.000000081 18 6 0.000000998 0.000000901 0.000000079 19 6 0.000001075 0.000000572 0.000000194 20 6 0.000000826 0.000000056 0.000000300 21 6 0.000000073 -0.000000262 0.000000106 22 6 -0.000000267 -0.000000073 -0.000000067 23 6 -0.000000916 0.000000178 -0.000000351 24 6 -0.000000502 0.000000030 -0.000000175 25 6 -0.000000439 0.000000054 -0.000000138 26 6 -0.000000804 0.000000173 -0.000000246 27 6 -0.000000693 0.000000302 -0.000000185 28 6 -0.000000282 0.000000005 -0.000000073 29 6 0.000000019 -0.000000154 0.000000161 30 6 -0.000000012 -0.000000092 0.000000055 31 6 -0.000000149 -0.000000045 -0.000000242 32 1 -0.000000181 -0.000000157 -0.000000029 33 1 0.000000848 -0.000000851 0.000000466 34 1 -0.000000182 0.000000710 -0.000000236 35 1 0.000001241 0.000001199 0.000000046 36 1 0.000000322 -0.000000477 0.000000212 37 1 -0.000001236 0.000000315 -0.000000447 38 1 -0.000001127 0.000000268 -0.000000410 39 1 -0.000000970 0.000000279 -0.000000385 40 1 0.000000419 -0.000000252 0.000000169 41 1 0.000000283 -0.000000204 0.000000121 42 1 0.000000429 -0.000000863 0.000000349 43 1 -0.000000196 -0.000001011 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000483 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 0.000000025 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= -3.96D-11 DEPred=-7.70D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00231 0.00328 0.00677 0.01108 Eigenvalues --- 0.01288 0.01468 0.01590 0.01661 0.01815 Eigenvalues --- 0.01898 0.01916 0.01987 0.02094 0.02106 Eigenvalues --- 0.02121 0.02169 0.02172 0.02207 0.02213 Eigenvalues --- 0.02232 0.02234 0.02248 0.02306 0.02391 Eigenvalues --- 0.02510 0.02543 0.02584 0.02602 0.02658 Eigenvalues --- 0.02817 0.03828 0.04396 0.05170 0.05703 Eigenvalues --- 0.05842 0.05889 0.06574 0.06721 0.07459 Eigenvalues --- 0.08300 0.08506 0.09217 0.10369 0.12094 Eigenvalues --- 0.13135 0.13490 0.15767 0.15844 0.15990 Eigenvalues --- 0.15996 0.16001 0.16005 0.16020 0.16100 Eigenvalues --- 0.16688 0.17875 0.18725 0.19481 0.21055 Eigenvalues --- 0.21941 0.22445 0.22690 0.22885 0.23797 Eigenvalues --- 0.23879 0.24273 0.24310 0.24516 0.24991 Eigenvalues --- 0.25091 0.25538 0.25916 0.26589 0.27945 Eigenvalues --- 0.28722 0.29741 0.30738 0.31673 0.32513 Eigenvalues --- 0.33177 0.34096 0.34360 0.34993 0.35061 Eigenvalues --- 0.35269 0.35341 0.35407 0.35459 0.35477 Eigenvalues --- 0.35500 0.35576 0.35668 0.35719 0.35883 Eigenvalues --- 0.36017 0.36202 0.36733 0.40732 0.41570 Eigenvalues --- 0.42584 0.42773 0.44856 0.46038 0.46252 Eigenvalues --- 0.46856 0.47993 0.48476 0.49232 0.49429 Eigenvalues --- 0.49851 0.51283 0.51832 0.52590 0.53672 Eigenvalues --- 0.54602 0.56362 0.57120 0.58887 0.60405 Eigenvalues --- 0.64979 0.67522 1.30176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.38297571D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03413981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -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 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.563844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295346 7.292383 2 9 0 -1.137260 7.903285 3.757335 3 9 0 3.818450 9.714441 3.897120 4 8 0 3.133864 5.686787 4.876762 5 1 0 3.390453 5.429203 3.965277 6 7 0 5.357699 7.367969 0.980742 7 7 0 4.538685 5.974594 2.543791 8 7 0 5.011179 7.105348 3.122092 9 7 0 2.005101 7.550185 8.468287 10 7 0 -0.404170 9.354712 15.459124 11 6 0 4.766615 6.183693 1.261118 12 6 0 5.489152 7.921430 2.171406 13 6 0 4.924871 7.275099 4.562740 14 6 0 3.516369 7.001181 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531609 4.539907 17 6 0 0.076975 8.365152 4.097092 18 6 0 0.271852 9.797742 4.214300 19 6 0 1.548570 10.216220 4.189072 20 6 0 2.585771 9.405063 4.366248 21 6 0 3.014535 7.630055 6.283711 22 6 0 2.263962 6.939207 7.351955 23 6 0 1.049627 5.495462 8.874054 24 6 0 1.314163 6.747659 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268647 6.512012 11.616524 27 6 0 -0.078761 7.037718 12.848041 28 6 0 0.241594 8.363918 13.153336 29 6 0 0.910819 9.151734 12.213449 30 6 0 1.253431 8.616108 10.983759 31 6 0 -0.115851 8.912706 14.429324 32 1 0 4.496775 5.456329 0.509063 33 1 0 5.909617 8.892043 2.388620 34 1 0 0.829910 6.474747 4.644884 35 1 0 -0.578249 10.415019 4.498052 36 1 0 3.615482 8.436274 6.690833 37 1 0 0.527475 4.685066 9.359732 38 1 0 0.014749 5.481124 11.398205 39 1 0 -0.597036 6.426380 13.577622 40 1 0 1.158845 10.179879 12.450670 41 1 0 1.771673 9.219628 10.249436 42 1 0 5.255220 8.280361 4.805182 43 1 0 5.586400 6.550805 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741707 5.163768 4.307099 0.981322 0.000000 6 N 7.591471 7.083821 4.047280 4.790698 4.066487 7 N 5.582216 6.116281 4.041868 2.738451 1.906965 8 N 5.633754 6.232459 2.971640 2.935216 2.479350 9 N 2.563262 5.673815 5.372876 4.200644 5.166707 10 N 9.355936 11.814225 12.314213 11.745541 12.724673 11 C 6.831496 6.636553 4.507073 3.998209 3.126588 12 C 6.899403 6.813577 2.997370 4.226105 3.719369 13 C 4.677093 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965994 16 C 3.605585 2.336963 3.596613 2.815971 3.210455 17 C 4.713315 1.342804 3.982361 4.138368 4.429030 18 C 5.633794 2.404866 3.561727 5.052714 5.373250 19 C 5.819263 3.570679 2.342941 4.847870 5.134019 20 C 5.125005 4.060427 1.354730 3.792968 4.076243 21 C 2.870411 4.867713 3.269062 2.402090 3.218727 22 C 1.744267 5.041730 4.696194 2.907209 3.875395 23 C 1.715764 6.063076 7.087738 4.512094 5.438745 24 C 2.544561 6.213677 6.692863 4.943296 5.918781 25 C 3.990885 7.240338 7.745842 6.397006 7.375183 26 C 4.709671 8.104262 9.079969 7.369861 8.334250 27 C 6.083392 9.192963 10.122850 8.699843 9.670898 28 C 6.771022 9.507800 10.014757 9.167003 10.146344 29 C 6.299686 8.789716 8.827926 8.412774 9.382865 30 C 4.983863 7.644915 7.616174 7.029393 7.998895 31 C 8.201207 10.768173 11.271593 10.593330 11.572607 32 H 7.345231 6.948468 5.483664 4.581204 3.629063 33 H 7.405473 7.246344 2.706454 4.916231 4.563256 34 H 3.021472 2.588092 4.470586 2.445987 2.848053 35 H 6.255877 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610530 3.078918 3.329037 4.064698 37 H 2.446090 6.671965 8.121900 5.281451 6.152278 38 H 4.435974 8.097956 9.415699 7.231901 8.163730 39 H 6.781259 9.945407 11.136426 9.495871 10.454262 40 H 7.123350 9.275185 8.969579 9.025113 9.977520 41 H 4.914456 7.234778 6.692238 6.572834 7.515213 42 H 5.277484 6.488757 2.223841 3.351403 3.508832 43 H 4.675122 6.978204 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708909 14.235970 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606471 13 C 3.609248 2.432408 1.453180 4.884058 12.306691 14 C 4.483706 2.896938 2.443663 3.775375 11.367020 15 C 4.978698 3.819157 3.322578 3.615663 10.989507 16 C 5.603200 4.324038 4.244565 4.046867 11.163287 17 C 6.212250 5.294749 5.184988 4.846564 11.415187 18 C 6.498118 5.967657 5.559058 5.113909 11.273834 19 C 5.737192 5.444183 4.775525 5.062395 11.470373 20 C 4.826488 4.347797 3.566402 4.539215 11.488872 21 C 5.803497 4.364698 3.775942 2.407843 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250390 1.377245 6.861856 25 C 10.647100 8.982380 8.576080 2.457541 5.387463 26 C 11.821631 10.041739 9.746744 3.742255 4.826925 27 C 13.057447 11.341455 10.977529 4.877228 3.506010 28 C 13.241544 11.693431 11.178497 5.071667 2.591397 29 C 12.211890 10.805458 10.181032 4.217659 3.507820 30 C 10.884080 9.434169 8.843578 2.833514 4.829293 31 C 14.601723 13.098210 12.546174 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349026 14.522949 34 H 5.892763 4.291825 4.494393 4.141986 11.258993 35 H 7.542643 7.051207 6.639947 5.535678 11.013611 36 H 6.064794 4.910207 4.056507 2.556917 9.689379 37 H 10.036757 8.013098 8.054161 3.344692 7.737967 38 H 11.858787 9.955409 9.802880 4.102065 5.627721 39 H 13.965201 12.178882 11.884072 5.842890 3.486026 40 H 12.533813 11.280692 10.550621 4.846733 3.489228 41 H 10.109248 8.807018 8.109476 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111540 43 H 4.152066 2.772478 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744129 4.148313 2.689487 1.559412 0.000000 16 C 5.148382 5.061363 3.900197 2.590411 1.483027 17 C 5.898664 5.761667 4.990705 3.821323 2.454547 18 C 6.479625 5.908823 5.304312 4.364642 2.818376 19 C 5.932116 4.986504 4.493243 3.867052 2.425010 20 C 4.977463 3.930410 3.169660 2.667490 1.472953 21 C 5.512548 4.808293 2.595595 1.470846 1.576710 22 C 6.628150 6.180995 3.869493 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018478 4.834574 4.749233 25 C 10.215347 9.658315 7.290812 6.184999 5.984881 26 C 11.294863 10.883491 8.486376 7.339918 7.198776 27 C 12.588241 12.073655 9.681884 8.584750 8.372975 28 C 12.909456 12.179305 9.844641 8.843415 8.523552 29 C 11.984573 11.104837 8.841250 7.917957 7.532621 30 C 10.620210 9.802116 7.517131 6.550543 6.205285 31 C 14.306909 13.515001 11.200004 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530133 33 H 3.148472 1.079844 2.882886 4.049549 4.422064 34 H 5.199253 5.469874 4.173250 2.767722 2.221494 35 H 7.546485 6.960217 6.336214 5.359806 3.803002 36 H 5.990078 4.919443 2.755286 2.180298 2.208190 37 H 9.263031 9.314736 7.004033 5.731560 5.879562 38 H 11.217592 11.002636 8.605302 7.405461 7.369515 39 H 13.435919 13.014554 10.605652 9.483117 9.308600 40 H 12.417391 11.380485 9.210871 8.390238 7.932173 41 H 9.948690 8.986631 6.786925 5.913916 5.502140 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647860 22 C 3.126238 4.172572 4.688774 4.610253 3.885673 23 C 4.788632 5.656901 6.389667 6.669600 6.161577 24 C 4.880501 5.632734 6.062412 6.221655 5.788345 25 C 6.132397 6.712391 6.954231 7.133694 6.846960 26 C 7.190452 7.746787 8.098700 8.398000 8.142807 27 C 8.396752 8.852426 9.070950 9.366367 9.200265 28 C 8.689679 9.057740 9.053349 9.246472 9.153801 29 C 7.843661 8.196905 8.050589 8.119759 8.027964 30 C 6.538186 6.990938 6.941565 6.986791 6.796252 31 C 10.051282 10.348527 10.260619 10.456204 10.431044 32 H 5.705343 6.392951 7.101170 6.700070 5.841430 33 H 5.500764 6.100509 5.994815 4.900389 3.901559 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701235 2.720763 37 H 5.620432 6.437496 7.258117 7.640159 7.172854 38 H 7.230350 7.850334 8.384974 8.760443 8.453158 39 H 9.249834 9.700184 9.989636 10.349463 10.190791 40 H 8.343219 8.616609 8.292803 8.270866 8.245869 41 H 5.999457 6.438436 6.245521 6.145810 5.942141 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918474 33 H 5.014564 6.460578 8.787327 8.611686 9.788201 34 H 2.965312 3.098460 4.346625 4.736677 6.078041 35 H 4.883923 5.320168 6.782434 6.368737 7.078879 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411518 33 H 11.074263 12.194207 12.177214 11.026454 9.779194 34 H 6.994295 8.272508 8.735493 8.028448 6.704187 35 H 8.162311 9.020973 8.932698 7.958678 6.975351 36 H 6.258316 7.315368 7.290563 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730524 9.738332 8.632238 7.368980 43 H 8.453559 9.654838 9.879102 8.944835 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127851 5.620328 6.061145 0.000000 35 H 10.054894 8.139810 6.990106 4.186909 0.000000 36 H 8.604306 6.918889 4.896919 3.974029 5.129434 37 H 6.632313 9.730597 9.760252 5.052149 7.595453 38 H 4.580447 11.775507 11.294090 6.874527 8.503357 39 H 2.671844 14.059699 13.176107 9.046121 9.917064 40 H 2.673134 13.268598 11.201483 8.646762 8.143520 41 H 4.596565 10.791823 8.889450 6.311282 6.326887 42 H 11.039582 5.196829 2.577239 4.782186 6.219361 43 H 11.231943 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949236 4.294402 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875033 10.707093 8.879299 43 H 3.185547 6.905731 8.517543 10.538172 9.360279 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982773 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986721085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000031 0.000023 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3195 1146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000894 0.000000115 -0.000000329 2 9 0.000000315 0.000001439 -0.000000273 3 9 0.000000889 -0.000000290 0.000000391 4 8 -0.000000502 -0.000000147 -0.000000108 5 1 -0.000000507 -0.000000068 -0.000000074 6 7 0.000000493 -0.000000522 0.000000203 7 7 -0.000000255 -0.000000437 0.000000039 8 7 0.000000113 -0.000000694 0.000000048 9 7 -0.000000253 -0.000000167 0.000000019 10 7 -0.000000065 -0.000000091 -0.000000281 11 6 0.000000023 -0.000000217 0.000000179 12 6 0.000000552 -0.000000665 0.000000346 13 6 0.000000054 -0.000000733 0.000000344 14 6 0.000000044 -0.000000244 0.000000036 15 6 0.000000340 -0.000000001 0.000000094 16 6 0.000000161 0.000000603 -0.000000118 17 6 0.000000522 0.000001141 -0.000000101 18 6 0.000001005 0.000000925 0.000000045 19 6 0.000001076 0.000000546 0.000000221 20 6 0.000001108 0.000000223 0.000000181 21 6 0.000000092 -0.000000268 0.000000128 22 6 -0.000000204 -0.000000066 -0.000000049 23 6 -0.000000851 0.000000247 -0.000000241 24 6 -0.000000486 0.000000121 -0.000000176 25 6 -0.000000439 0.000000070 -0.000000104 26 6 -0.000000724 0.000000203 -0.000000398 27 6 -0.000000758 0.000000026 -0.000000306 28 6 -0.000000290 0.000000024 -0.000000048 29 6 0.000000177 -0.000000015 -0.000000043 30 6 -0.000000015 -0.000000258 -0.000000062 31 6 -0.000000294 0.000000170 0.000000305 32 1 -0.000000188 -0.000000135 -0.000000020 33 1 0.000000853 -0.000000838 0.000000454 34 1 -0.000000184 0.000000671 -0.000000240 35 1 0.000001220 0.000001230 0.000000069 36 1 0.000000317 -0.000000485 0.000000187 37 1 -0.000001235 0.000000295 -0.000000467 38 1 -0.000001152 0.000000303 -0.000000400 39 1 -0.000001024 0.000000273 -0.000000342 40 1 0.000000434 -0.000000213 0.000000206 41 1 0.000000284 -0.000000214 0.000000169 42 1 0.000000415 -0.000000851 0.000000331 43 1 -0.000000167 -0.000001006 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000488 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 0.000000041 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= 1.50D-11 DEPred=-3.56D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00288 0.00331 0.00739 0.01087 Eigenvalues --- 0.01285 0.01468 0.01597 0.01676 0.01815 Eigenvalues --- 0.01897 0.01915 0.01994 0.02093 0.02107 Eigenvalues --- 0.02122 0.02170 0.02173 0.02208 0.02216 Eigenvalues --- 0.02233 0.02241 0.02250 0.02299 0.02407 Eigenvalues --- 0.02504 0.02544 0.02570 0.02608 0.02671 Eigenvalues --- 0.02839 0.03818 0.04444 0.05168 0.05702 Eigenvalues --- 0.05839 0.05895 0.06564 0.06718 0.07459 Eigenvalues --- 0.08207 0.08544 0.09223 0.10373 0.12115 Eigenvalues --- 0.12986 0.13777 0.15747 0.15845 0.15989 Eigenvalues --- 0.15996 0.16001 0.16008 0.16025 0.16105 Eigenvalues --- 0.16696 0.17904 0.18756 0.19556 0.21042 Eigenvalues --- 0.21913 0.22511 0.22772 0.22875 0.23814 Eigenvalues --- 0.23892 0.24270 0.24303 0.24506 0.24993 Eigenvalues --- 0.25155 0.25655 0.25933 0.26573 0.27842 Eigenvalues --- 0.28925 0.29787 0.30668 0.31672 0.32530 Eigenvalues --- 0.33157 0.34099 0.34365 0.35000 0.35062 Eigenvalues --- 0.35292 0.35334 0.35403 0.35430 0.35476 Eigenvalues --- 0.35483 0.35574 0.35630 0.35720 0.35879 Eigenvalues --- 0.36014 0.36216 0.36642 0.40527 0.41476 Eigenvalues --- 0.42425 0.42772 0.44410 0.46037 0.46243 Eigenvalues --- 0.46878 0.47945 0.48447 0.49151 0.49590 Eigenvalues --- 0.49985 0.51311 0.51816 0.52595 0.53322 Eigenvalues --- 0.54491 0.56382 0.56864 0.58891 0.60340 Eigenvalues --- 0.64960 0.67262 1.32328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.60359432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.23860072D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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0.00000 -0.00083 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D100 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.548103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683779 5.295343 7.292392 2 9 0 -1.137272 7.903233 3.757348 3 9 0 3.818416 9.714443 3.897095 4 8 0 3.133884 5.686788 4.876769 5 1 0 3.390467 5.429207 3.965281 6 7 0 5.357712 7.367979 0.980741 7 7 0 4.538685 5.974611 2.543789 8 7 0 5.011180 7.105364 3.122089 9 7 0 2.005102 7.550190 8.468286 10 7 0 -0.404165 9.354717 15.459124 11 6 0 4.766622 6.183706 1.261117 12 6 0 5.489161 7.921442 2.171403 13 6 0 4.924871 7.275121 4.562737 14 6 0 3.516374 7.001188 5.052424 15 6 0 2.372890 8.051379 4.906467 16 6 0 1.033182 7.531584 4.539909 17 6 0 0.076960 8.365115 4.097099 18 6 0 0.271820 9.797708 4.214305 19 6 0 1.548533 10.216199 4.189068 20 6 0 2.585746 9.405055 4.366238 21 6 0 3.014534 7.630060 6.283709 22 6 0 2.263969 6.939209 7.351957 23 6 0 1.049648 5.495459 8.874061 24 6 0 1.314170 6.747661 9.348834 25 6 0 0.937962 7.291319 10.666854 26 6 0 0.268567 6.512045 11.616488 27 6 0 -0.078840 7.037750 12.848006 28 6 0 0.241598 8.363923 13.153336 29 6 0 0.910904 9.151710 12.213483 30 6 0 1.253514 8.616084 10.983793 31 6 0 -0.115847 8.912711 14.429324 32 1 0 4.496782 5.456341 0.509062 33 1 0 5.909630 8.892054 2.388617 34 1 0 0.829920 6.474719 4.644887 35 1 0 -0.578285 10.414976 4.498064 36 1 0 3.615472 8.436289 6.690827 37 1 0 0.527510 4.685057 9.359744 38 1 0 0.014597 5.481180 11.398140 39 1 0 -0.597182 6.426436 13.577558 40 1 0 1.158994 10.179834 12.450731 41 1 0 1.771818 9.219583 10.249495 42 1 0 5.255207 8.280388 4.805173 43 1 0 5.586411 6.550837 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220723 0.000000 3 F 5.967676 5.278149 0.000000 4 O 2.844515 4.940496 4.201232 0.000000 5 H 3.741707 5.163764 4.307092 0.981322 0.000000 6 N 7.591478 7.083845 4.047277 4.790704 4.066494 7 N 5.582215 6.116273 4.041852 2.738449 1.906964 8 N 5.633755 6.232464 2.971635 2.935217 2.479352 9 N 2.563262 5.673807 5.372884 4.200644 5.166706 10 N 9.355937 11.814221 12.314223 11.745541 12.724672 11 C 6.831500 6.636558 4.507059 3.998212 3.126592 12 C 6.899409 6.813602 2.997375 4.226111 3.719375 13 C 4.677094 6.147581 2.760003 2.414343 2.473610 14 C 3.359430 4.913993 2.964417 1.380145 1.915426 15 C 3.709885 3.696439 2.423666 2.484207 2.965987 16 C 3.605580 2.336963 3.596611 2.815972 3.210449 17 C 4.713307 1.342805 3.982359 4.138370 4.429025 18 C 5.633785 2.404867 3.561727 5.052715 5.373246 19 C 5.819255 3.570678 2.342941 4.847869 5.134013 20 C 5.125003 4.060428 1.354729 3.792968 4.076237 21 C 2.870411 4.867712 3.269068 2.402090 3.218725 22 C 1.744267 5.041725 4.696200 2.907209 3.875393 23 C 1.715764 6.063064 7.087742 4.512094 5.438745 24 C 2.544561 6.213665 6.692869 4.943296 5.918781 25 C 3.990885 7.240325 7.745849 6.397006 7.375183 26 C 4.709671 8.104188 9.079967 7.369865 8.334252 27 C 6.083392 9.192899 10.122850 8.699846 9.670899 28 C 6.771022 9.507792 10.014766 9.167003 10.146344 29 C 6.299686 8.789763 8.827944 8.412770 9.382862 30 C 4.983863 7.644967 7.616193 7.029389 7.998891 31 C 8.201208 10.768167 11.271603 10.593330 11.572607 32 H 7.345234 6.948467 5.483646 4.581207 3.629066 33 H 7.405482 7.246380 2.706475 4.916238 4.563262 34 H 3.021470 2.588092 4.470583 2.445987 2.848045 35 H 6.255864 2.677682 4.492537 6.023236 6.394743 36 H 3.736156 5.610528 3.078928 3.329037 4.064698 37 H 2.446089 6.671956 8.121904 5.281450 6.152277 38 H 4.435975 8.097829 9.415690 7.231909 8.163736 39 H 6.781259 9.945308 11.136421 9.495876 10.454266 40 H 7.123351 9.275272 8.969604 9.025108 9.977515 41 H 4.914456 7.234884 6.692267 6.572827 7.515206 42 H 5.277486 6.488758 2.223846 3.351403 3.508833 43 H 4.675126 6.978207 3.801617 2.605730 2.691911 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633336 6.149487 0.000000 10 N 15.708913 14.235967 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606474 13 C 3.609248 2.432410 1.453181 4.884058 12.306689 14 C 4.483711 2.896934 2.443663 3.775375 11.367020 15 C 4.978706 3.819146 3.322577 3.615663 10.989509 16 C 5.603214 4.324027 4.244567 4.046865 11.163289 17 C 6.212271 5.294740 5.184992 4.846556 11.415183 18 C 6.498139 5.967648 5.559063 5.113898 11.273826 19 C 5.737208 5.444172 4.775527 5.062387 11.470368 20 C 4.826496 4.347785 3.566401 4.539215 11.488874 21 C 5.803503 4.364694 3.775943 2.407843 9.942343 22 C 7.095596 5.405854 5.046440 1.298653 8.870162 23 C 9.185328 7.243985 7.167337 2.302057 7.769845 24 C 9.314505 7.569923 7.250392 1.377245 6.861856 25 C 10.647106 8.982378 8.576081 2.457541 5.387464 26 C 11.821639 10.041743 9.746754 3.742256 4.826925 27 C 13.057455 11.341459 10.977537 4.877228 3.506011 28 C 13.241549 11.693428 11.178497 5.071667 2.591397 29 C 12.211892 10.805449 10.181023 4.217658 3.507820 30 C 10.884082 9.434161 8.843569 2.833512 4.829293 31 C 14.601727 13.098207 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349035 14.522955 34 H 5.892773 4.291813 4.494392 4.141988 11.259000 35 H 7.542666 7.051199 6.639951 5.535661 11.013596 36 H 6.064797 4.910203 4.056507 2.556917 9.689377 37 H 10.036763 8.013097 8.054162 3.344692 7.737970 38 H 11.858798 9.955419 9.802899 4.102067 5.627721 39 H 13.965210 12.178889 11.884086 5.842891 3.486026 40 H 12.533812 11.280679 10.550605 4.846731 3.489228 41 H 10.109247 8.807003 8.109458 2.452347 5.647424 42 H 3.933101 3.308152 2.067124 4.951239 12.111538 43 H 4.152063 2.772487 2.082460 5.053928 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744126 4.148325 2.689485 1.559410 0.000000 16 C 5.148381 5.061379 3.900197 2.590412 1.483027 17 C 5.898667 5.761690 4.990706 3.821324 2.454547 18 C 6.479628 5.908847 5.304313 4.364642 2.818377 19 C 5.932115 4.986524 4.493242 3.867050 2.425009 20 C 4.977458 3.930423 3.169659 2.667489 1.472954 21 C 5.512548 4.808299 2.595595 1.470846 1.576710 22 C 6.628151 6.181001 3.869493 2.619200 2.688719 23 C 8.499794 8.397636 6.063997 4.791333 4.901582 24 C 8.811846 8.385930 6.018479 4.834575 4.749231 25 C 10.215348 9.658320 7.290813 6.184999 5.984879 26 C 11.294867 10.883502 8.486392 7.339922 7.198758 27 C 12.588244 12.073665 9.681898 8.584754 8.372961 28 C 12.909457 12.179309 9.844640 8.843415 8.523553 29 C 11.984571 11.104835 8.841235 7.917954 7.532637 30 C 10.620208 9.802114 7.517113 6.550539 6.205303 31 C 14.306909 13.515004 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463575 4.897947 5.530126 33 H 3.148471 1.079844 2.882885 4.049558 4.422084 34 H 5.199251 5.469886 4.173250 2.767723 2.221494 35 H 7.546489 6.960241 6.336213 5.359804 3.803001 36 H 5.990077 4.919447 2.755286 2.180298 2.208191 37 H 9.263033 9.314742 7.004034 5.731560 5.879561 38 H 11.217599 11.002654 8.605332 7.405469 7.369484 39 H 13.435924 13.014568 10.605675 9.483122 9.308577 40 H 12.417387 11.380477 9.210844 8.390232 7.932200 41 H 9.948686 8.986622 6.786891 5.913908 5.502176 42 H 4.146701 2.668393 1.085569 2.172793 2.893174 43 H 3.889205 3.185367 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351917 1.328591 0.000000 21 C 2.641267 3.735092 4.062463 3.636591 2.647860 22 C 3.126237 4.172567 4.688766 4.610247 3.885673 23 C 4.788627 5.656890 6.389654 6.669590 6.161575 24 C 4.880496 5.632723 6.062398 6.221645 5.788343 25 C 6.132393 6.712380 6.954216 7.133683 6.846959 26 C 7.190415 7.746728 8.098636 8.397955 8.142786 27 C 8.396721 8.852375 9.070894 9.366327 9.200247 28 C 8.689679 9.057734 9.053338 9.246465 9.153802 29 C 7.843691 8.196943 8.050626 8.119787 8.027985 30 C 6.538220 6.990981 6.941608 6.986823 6.796275 31 C 10.051283 10.348522 10.260610 10.456199 10.431046 32 H 5.705338 6.392949 7.101168 6.700063 5.841421 33 H 5.500789 6.100542 5.994852 4.900423 3.901584 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189075 1.088218 2.158321 3.323915 36 H 3.480396 4.387887 4.377971 3.701231 2.720764 37 H 5.620429 6.437488 7.258107 7.640151 7.172853 38 H 7.230283 7.850233 8.384870 8.760370 8.453120 39 H 9.249786 9.700106 9.989552 10.349404 10.190762 40 H 8.343271 8.616680 8.292877 8.270922 8.245905 41 H 5.999525 6.438527 6.245617 6.145883 5.942188 42 H 4.296111 5.227121 5.242665 4.226864 2.929772 43 H 4.684981 5.877457 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101543 4.727613 3.027283 2.508198 1.398986 27 C 7.280782 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473244 5.510026 4.953702 3.761422 2.419473 30 C 5.115097 4.125913 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349119 9.047512 9.483569 10.918474 33 H 5.014574 6.460587 8.787336 8.611695 9.788210 34 H 2.965314 3.098463 4.346624 4.736677 6.078042 35 H 4.883915 5.320156 6.782415 6.368717 7.078856 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944420 38 H 6.306719 4.853568 2.728096 2.737246 2.159626 39 H 8.227602 6.870753 5.069680 4.651727 3.402483 40 H 6.926510 6.141671 5.894735 4.628786 3.402145 41 H 4.449538 3.719953 4.035152 2.670399 2.141893 42 H 2.762175 4.151189 6.480618 6.206922 7.346848 43 H 3.051762 4.063337 6.029630 6.067313 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782372 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074278 12.194221 12.177220 11.026454 9.779193 34 H 6.994264 8.272485 8.735498 8.028480 6.704223 35 H 8.162229 9.020899 8.932679 7.958719 6.975398 36 H 6.258325 7.315375 7.290562 6.190820 4.903135 37 H 2.915103 4.250975 5.292177 5.314302 4.314810 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385143 3.864917 3.392053 2.145467 1.082609 42 H 8.624826 9.730538 9.738331 8.632220 7.368960 43 H 8.453589 9.654862 9.879101 8.944808 7.635866 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127857 5.620321 6.061164 0.000000 35 H 10.054878 8.139809 6.990143 4.186910 0.000000 36 H 8.604305 6.918887 4.896927 3.974031 5.129425 37 H 6.632315 9.730599 9.760259 5.052150 7.595438 38 H 4.580447 11.775509 11.294112 6.874467 8.503228 39 H 2.671845 14.059699 13.176126 9.046080 9.916956 40 H 2.673134 13.268597 11.201476 8.646813 8.143608 41 H 4.596566 10.791823 8.889442 6.311345 6.326998 42 H 11.039580 5.196827 2.577237 4.782185 6.219358 43 H 11.231941 4.791816 3.555707 4.773911 7.296188 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622520 2.247654 0.000000 39 H 8.319438 4.699711 2.453089 0.000000 40 H 6.500057 6.336051 4.949236 4.294403 0.000000 41 H 4.083716 4.785591 4.287524 4.948721 2.478523 42 H 2.503742 7.484761 8.875064 10.707117 8.879269 43 H 3.185547 6.905733 8.517598 10.538212 9.360232 41 42 43 41 H 0.000000 42 H 6.531212 0.000000 43 H 6.982715 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987136750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000069 -0.000054 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3309 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2500 846. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000815 0.000000133 -0.000000245 2 9 0.000000520 0.000001567 -0.000000224 3 9 0.000001214 -0.000000198 0.000000336 4 8 -0.000000449 -0.000000116 -0.000000137 5 1 -0.000000513 -0.000000263 -0.000000159 6 7 0.000000401 -0.000000448 0.000000337 7 7 -0.000000105 -0.000000326 -0.000000023 8 7 0.000000209 -0.000000412 0.000000451 9 7 0.000000006 -0.000000095 -0.000000045 10 7 -0.000000195 0.000000128 0.000000222 11 6 -0.000000049 -0.000000472 0.000000005 12 6 0.000000540 -0.000000730 0.000000199 13 6 0.000000170 -0.000000708 0.000000082 14 6 -0.000000214 -0.000000331 0.000000170 15 6 0.000000397 0.000000343 -0.000000090 16 6 0.000000240 0.000000705 -0.000000069 17 6 0.000000394 0.000000897 -0.000000115 18 6 0.000001049 0.000000901 0.000000102 19 6 0.000001332 0.000000602 0.000000207 20 6 0.000000414 -0.000000118 0.000000317 21 6 0.000000108 -0.000000266 0.000000062 22 6 -0.000000339 -0.000000012 -0.000000080 23 6 -0.000000934 0.000000105 -0.000000398 24 6 -0.000000587 0.000000003 -0.000000177 25 6 -0.000000437 -0.000000009 -0.000000158 26 6 -0.000000860 0.000000163 -0.000000197 27 6 -0.000000674 0.000000311 -0.000000179 28 6 -0.000000266 0.000000039 -0.000000098 29 6 -0.000000002 -0.000000197 0.000000139 30 6 0.000000029 0.000000019 0.000000133 31 6 -0.000000089 -0.000000199 -0.000000493 32 1 -0.000000193 -0.000000165 -0.000000023 33 1 0.000000844 -0.000000850 0.000000504 34 1 -0.000000204 0.000000742 -0.000000226 35 1 0.000001173 0.000001198 0.000000032 36 1 0.000000303 -0.000000473 0.000000241 37 1 -0.000001235 0.000000342 -0.000000416 38 1 -0.000001104 0.000000255 -0.000000405 39 1 -0.000000952 0.000000273 -0.000000388 40 1 0.000000404 -0.000000247 0.000000159 41 1 0.000000267 -0.000000200 0.000000100 42 1 0.000000448 -0.000000880 0.000000357 43 1 -0.000000245 -0.000001014 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001567 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000055 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 1.86D-11 DEPred=-1.55D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00277 0.00317 0.00697 0.01088 Eigenvalues --- 0.01322 0.01482 0.01581 0.01652 0.01814 Eigenvalues --- 0.01898 0.01913 0.01991 0.02101 0.02107 Eigenvalues --- 0.02121 0.02169 0.02173 0.02208 0.02213 Eigenvalues --- 0.02233 0.02235 0.02248 0.02298 0.02396 Eigenvalues --- 0.02499 0.02543 0.02570 0.02605 0.02674 Eigenvalues --- 0.02838 0.03805 0.04408 0.05220 0.05702 Eigenvalues --- 0.05836 0.05892 0.06567 0.06714 0.07473 Eigenvalues --- 0.08257 0.08481 0.09241 0.10428 0.12072 Eigenvalues --- 0.13116 0.13883 0.15732 0.15849 0.15989 Eigenvalues --- 0.15995 0.16001 0.16008 0.16025 0.16107 Eigenvalues --- 0.16689 0.17880 0.18794 0.19563 0.21052 Eigenvalues --- 0.21924 0.22480 0.22708 0.22891 0.23829 Eigenvalues --- 0.23895 0.24287 0.24324 0.24510 0.24993 Eigenvalues --- 0.25168 0.25725 0.25960 0.26619 0.27905 Eigenvalues --- 0.28994 0.29748 0.30773 0.31695 0.32524 Eigenvalues --- 0.33142 0.34143 0.34368 0.34996 0.35060 Eigenvalues --- 0.35281 0.35340 0.35415 0.35455 0.35477 Eigenvalues --- 0.35492 0.35589 0.35651 0.35715 0.35884 Eigenvalues --- 0.36015 0.36218 0.36726 0.40742 0.41678 Eigenvalues --- 0.42466 0.42770 0.44609 0.46039 0.46259 Eigenvalues --- 0.46859 0.48008 0.48457 0.49169 0.49583 Eigenvalues --- 0.49933 0.51300 0.51813 0.52604 0.53506 Eigenvalues --- 0.54536 0.56366 0.56977 0.58925 0.60309 Eigenvalues --- 0.64952 0.67314 1.32167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.41131137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40155 0.59845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 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0.00131 D92 -3.13820 0.00000 0.00001 0.00000 0.00001 -3.13819 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D97 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D100 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D103 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.818070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683765 5.295345 7.292387 2 9 0 -1.137265 7.903264 3.757341 3 9 0 3.818436 9.714442 3.897111 4 8 0 3.133872 5.686787 4.876765 5 1 0 3.390458 5.429204 3.965279 6 7 0 5.357704 7.367973 0.980742 7 7 0 4.538683 5.974602 2.543789 8 7 0 5.011179 7.105355 3.122091 9 7 0 2.005102 7.550187 8.468286 10 7 0 -0.404169 9.354715 15.459123 11 6 0 4.766617 6.183699 1.261117 12 6 0 5.489157 7.921434 2.171405 13 6 0 4.924871 7.275108 4.562739 14 6 0 3.516372 7.001183 5.052424 15 6 0 2.372895 8.051384 4.906468 16 6 0 1.033184 7.531599 4.539908 17 6 0 0.076969 8.365137 4.097096 18 6 0 0.271839 9.797728 4.214303 19 6 0 1.548555 10.216212 4.189071 20 6 0 2.585761 9.405060 4.366244 21 6 0 3.014535 7.630057 6.283710 22 6 0 2.263965 6.939208 7.351956 23 6 0 1.049636 5.495461 8.874057 24 6 0 1.314166 6.747660 9.348833 25 6 0 0.937960 7.291317 10.666854 26 6 0 0.268616 6.512025 11.616510 27 6 0 -0.078792 7.037731 12.848027 28 6 0 0.241595 8.363920 13.153336 29 6 0 0.910853 9.151725 12.213462 30 6 0 1.253464 8.616098 10.983772 31 6 0 -0.115850 8.912709 14.429323 32 1 0 4.496775 5.456336 0.509062 33 1 0 5.909625 8.892046 2.388619 34 1 0 0.829914 6.474736 4.644886 35 1 0 -0.578263 10.415001 4.498058 36 1 0 3.615478 8.436280 6.690830 37 1 0 0.527490 4.685063 9.359737 38 1 0 0.014689 5.481146 11.398179 39 1 0 -0.597094 6.426402 13.577596 40 1 0 1.158904 10.179862 12.450694 41 1 0 1.771730 9.219610 10.249459 42 1 0 5.255215 8.280371 4.805178 43 1 0 5.586405 6.550817 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083832 4.047279 4.790701 4.066491 7 N 5.582215 6.116276 4.041860 2.738450 1.906964 8 N 5.633754 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673811 5.372879 4.200644 5.166707 10 N 9.355936 11.814222 12.314217 11.745541 12.724672 11 C 6.831498 6.636554 4.507067 3.998211 3.126590 12 C 6.899406 6.813588 2.997373 4.226108 3.719373 13 C 4.677093 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605583 2.336963 3.596613 2.815971 3.210452 17 C 4.713311 1.342805 3.982360 4.138369 4.429027 18 C 5.633790 2.404866 3.561727 5.052715 5.373248 19 C 5.819260 3.570679 2.342941 4.847870 5.134017 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063071 7.087740 4.512093 5.438744 24 C 2.544561 6.213671 6.692865 4.943295 5.918781 25 C 3.990885 7.240332 7.745845 6.397005 7.375183 26 C 4.709671 8.104231 9.079968 7.369862 8.334250 27 C 6.083392 9.192936 10.122849 8.699843 9.670898 28 C 6.771022 9.507795 10.014760 9.167003 10.146344 29 C 6.299686 8.789734 8.827933 8.412772 9.382864 30 C 4.983863 7.644934 7.616181 7.029391 7.998893 31 C 8.201207 10.768169 11.271597 10.593330 11.572607 32 H 7.345232 6.948466 5.483656 4.581205 3.629064 33 H 7.405477 7.246361 2.706465 4.916235 4.563259 34 H 3.021471 2.588092 4.470585 2.445987 2.848049 35 H 6.255872 2.677680 4.492537 6.023237 6.394746 36 H 3.736156 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671961 8.121901 5.281450 6.152277 38 H 4.435974 8.097904 9.415695 7.231904 8.163732 39 H 6.781259 9.945366 11.136423 9.495873 10.454263 40 H 7.123351 9.275218 8.969589 9.025111 9.977518 41 H 4.914456 7.234819 6.692249 6.572831 7.515210 42 H 5.277485 6.488758 2.223843 3.351403 3.508833 43 H 4.675124 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306690 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819151 3.322577 3.615663 10.989508 16 C 5.603206 4.324032 4.244565 4.046866 11.163288 17 C 6.212259 5.294743 5.184989 4.846560 11.415184 18 C 6.498127 5.967651 5.559060 5.113904 11.273829 19 C 5.737199 5.444177 4.775525 5.062392 11.470370 20 C 4.826491 4.347790 3.566401 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167336 2.302057 7.769845 24 C 9.314502 7.569924 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576080 2.457541 5.387464 26 C 11.821634 10.041740 9.746748 3.742255 4.826925 27 C 13.057451 11.341456 10.977532 4.877228 3.506011 28 C 13.241546 11.693429 11.178497 5.071667 2.591397 29 C 12.211891 10.805454 10.181029 4.217659 3.507820 30 C 10.884081 9.434166 8.843574 2.833513 4.829293 31 C 14.601725 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522952 34 H 5.892768 4.291818 4.494392 4.141987 11.258995 35 H 7.542652 7.051202 6.639948 5.535671 11.013604 36 H 6.064795 4.910205 4.056506 2.556917 9.689378 37 H 10.036760 8.013097 8.054162 3.344691 7.737968 38 H 11.858791 9.955413 9.802888 4.102066 5.627721 39 H 13.965204 12.178885 11.884078 5.842890 3.486026 40 H 12.533813 11.280686 10.550615 4.846732 3.489227 41 H 10.109248 8.807012 8.109469 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111539 43 H 4.152064 2.772482 2.082459 5.053928 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761678 4.990705 3.821323 2.454547 18 C 6.479624 5.908833 5.304312 4.364642 2.818376 19 C 5.932115 4.986513 4.493242 3.867051 2.425010 20 C 4.977460 3.930416 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063996 4.791332 4.901583 24 C 8.811845 8.385927 6.018478 4.834575 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294865 10.883496 8.486382 7.339919 7.198769 27 C 12.588242 12.073659 9.681890 8.584752 8.372970 28 C 12.909456 12.179307 9.844640 8.843415 8.523553 29 C 11.984572 11.104837 8.841244 7.917956 7.532628 30 C 10.620209 9.802116 7.517124 6.550541 6.205293 31 C 14.306909 13.515003 11.200004 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049553 4.422074 34 H 5.199252 5.469880 4.173250 2.767722 2.221494 35 H 7.546485 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217594 11.002643 8.605314 7.405464 7.369503 39 H 13.435921 13.014560 10.605661 9.483119 9.308591 40 H 12.417389 11.380482 9.210860 8.390236 7.932184 41 H 9.948688 8.986628 6.786912 5.913913 5.502155 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610250 3.885673 23 C 4.788629 5.656896 6.389661 6.669596 6.161576 24 C 4.880499 5.632729 6.062405 6.221651 5.788344 25 C 6.132395 6.712386 6.954224 7.133689 6.846959 26 C 7.190437 7.746763 8.098673 8.397981 8.142798 27 C 8.396739 8.852405 9.070927 9.366351 9.200257 28 C 8.689678 9.057737 9.053343 9.246469 9.153801 29 C 7.843673 8.196920 8.050603 8.119770 8.027972 30 C 6.538199 6.990954 6.941581 6.986803 6.796261 31 C 10.051282 10.348524 10.260614 10.456201 10.431044 32 H 5.705340 6.392949 7.101167 6.700066 5.841425 33 H 5.500776 6.100525 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620431 6.437492 7.258112 7.640156 7.172854 38 H 7.230323 7.850293 8.384932 8.760413 8.453143 39 H 9.249815 9.700152 9.989602 10.349439 10.190779 40 H 8.343239 8.616636 8.292831 8.270887 8.245883 41 H 5.999484 6.438472 6.245559 6.145839 5.942160 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510026 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349119 9.047510 9.483568 10.918473 33 H 5.014569 6.460582 8.787331 8.611690 9.788205 34 H 2.965313 3.098462 4.346625 4.736677 6.078041 35 H 4.883919 5.320163 6.782426 6.368728 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063337 6.029628 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074270 12.194213 12.177217 11.026455 9.779194 34 H 6.994282 8.272499 8.735495 8.028460 6.704201 35 H 8.162278 9.020943 8.932689 7.958693 6.975369 36 H 6.258320 7.315371 7.290563 6.190826 4.903142 37 H 2.915104 4.250975 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624816 9.730530 9.738332 8.632231 7.368972 43 H 8.453571 9.654848 9.879102 8.944825 7.635885 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127853 5.620324 6.061154 0.000000 35 H 10.054886 8.139807 6.990123 4.186910 0.000000 36 H 8.604306 6.918888 4.896923 3.974030 5.129430 37 H 6.632313 9.730598 9.760255 5.052149 7.595447 38 H 4.580447 11.775508 11.294099 6.874503 8.503305 39 H 2.671845 14.059699 13.176115 9.046105 9.917020 40 H 2.673134 13.268597 11.201481 8.646782 8.143554 41 H 4.596565 10.791823 8.889448 6.311307 6.326930 42 H 11.039582 5.196828 2.577238 4.782186 6.219360 43 H 11.231943 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622510 2.247656 0.000000 39 H 8.319431 4.699712 2.453089 0.000000 40 H 6.500067 6.336049 4.949236 4.294403 0.000000 41 H 4.083730 4.785589 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875046 10.707103 8.879288 43 H 3.185547 6.905732 8.517565 10.538188 9.360262 41 42 43 41 H 0.000000 42 H 6.531235 0.000000 43 H 6.982751 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987305771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000041 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000842 0.000000157 -0.000000244 2 9 0.000000347 0.000001465 -0.000000267 3 9 0.000001118 -0.000000234 0.000000333 4 8 -0.000000482 -0.000000092 -0.000000115 5 1 -0.000000505 -0.000000134 -0.000000124 6 7 0.000000483 -0.000000459 0.000000164 7 7 -0.000000156 -0.000000278 0.000000083 8 7 0.000000170 -0.000000599 0.000000127 9 7 -0.000000127 -0.000000062 -0.000000060 10 7 -0.000000083 -0.000000061 -0.000000195 11 6 -0.000000050 -0.000000429 0.000000101 12 6 0.000000501 -0.000000701 0.000000514 13 6 0.000000071 -0.000000735 0.000000169 14 6 -0.000000026 -0.000000242 0.000000070 15 6 0.000000319 0.000000004 0.000000079 16 6 0.000000093 0.000000702 -0.000000154 17 6 0.000000734 0.000001161 -0.000000055 18 6 0.000000960 0.000000845 0.000000093 19 6 0.000000947 0.000000598 0.000000185 20 6 0.000000882 0.000000016 0.000000314 21 6 0.000000063 -0.000000243 0.000000056 22 6 -0.000000257 -0.000000095 -0.000000078 23 6 -0.000000906 0.000000141 -0.000000346 24 6 -0.000000524 -0.000000005 -0.000000175 25 6 -0.000000431 0.000000044 -0.000000153 26 6 -0.000000823 0.000000139 -0.000000257 27 6 -0.000000755 0.000000082 -0.000000280 28 6 -0.000000234 -0.000000038 -0.000000230 29 6 0.000000147 -0.000000065 0.000000001 30 6 0.000000026 -0.000000072 0.000000028 31 6 -0.000000306 0.000000186 0.000000332 32 1 -0.000000186 -0.000000154 -0.000000041 33 1 0.000000858 -0.000000847 0.000000449 34 1 -0.000000182 0.000000733 -0.000000234 35 1 0.000001279 0.000001183 0.000000036 36 1 0.000000315 -0.000000487 0.000000215 37 1 -0.000001233 0.000000323 -0.000000445 38 1 -0.000001164 0.000000289 -0.000000422 39 1 -0.000001033 0.000000280 -0.000000355 40 1 0.000000453 -0.000000220 0.000000211 41 1 0.000000316 -0.000000216 0.000000139 42 1 0.000000425 -0.000000885 0.000000345 43 1 -0.000000203 -0.000000997 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000489 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 0.000000048 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 1.09D-11 DEPred=-1.82D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00285 0.00347 0.00791 0.01095 Eigenvalues --- 0.01301 0.01473 0.01585 0.01702 0.01815 Eigenvalues --- 0.01898 0.01914 0.02000 0.02090 0.02108 Eigenvalues --- 0.02121 0.02170 0.02175 0.02209 0.02216 Eigenvalues --- 0.02233 0.02244 0.02257 0.02327 0.02426 Eigenvalues --- 0.02504 0.02543 0.02571 0.02617 0.02681 Eigenvalues --- 0.02876 0.03871 0.04379 0.05177 0.05707 Eigenvalues --- 0.05837 0.05898 0.06594 0.06718 0.07467 Eigenvalues --- 0.08333 0.08635 0.09224 0.10506 0.12308 Eigenvalues --- 0.13147 0.13501 0.15810 0.15894 0.15991 Eigenvalues --- 0.15995 0.16001 0.16009 0.16028 0.16101 Eigenvalues --- 0.16785 0.17900 0.18745 0.19607 0.21083 Eigenvalues --- 0.22009 0.22490 0.22770 0.22924 0.23860 Eigenvalues --- 0.23921 0.24296 0.24338 0.24554 0.24998 Eigenvalues --- 0.25140 0.25690 0.25917 0.26650 0.28049 Eigenvalues --- 0.29036 0.29752 0.30945 0.31700 0.32533 Eigenvalues --- 0.33214 0.34074 0.34369 0.35030 0.35069 Eigenvalues --- 0.35281 0.35342 0.35412 0.35459 0.35470 Eigenvalues --- 0.35484 0.35584 0.35672 0.35766 0.35883 Eigenvalues --- 0.36017 0.36213 0.36714 0.40775 0.42183 Eigenvalues --- 0.42752 0.43428 0.45171 0.46052 0.46290 Eigenvalues --- 0.46872 0.48073 0.48503 0.49494 0.49539 Eigenvalues --- 0.49952 0.51369 0.51871 0.52748 0.53763 Eigenvalues --- 0.54672 0.56356 0.57294 0.58959 0.60625 Eigenvalues --- 0.64967 0.67410 1.31732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.68650081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45156 0.54844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.744440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683770 5.295344 7.292389 2 9 0 -1.137267 7.903245 3.757339 3 9 0 3.818426 9.714445 3.897107 4 8 0 3.133879 5.686788 4.876767 5 1 0 3.390466 5.429204 3.965282 6 7 0 5.357704 7.367977 0.980742 7 7 0 4.538690 5.974605 2.543792 8 7 0 5.011181 7.105361 3.122091 9 7 0 2.005101 7.550189 8.468286 10 7 0 -0.404161 9.354715 15.459126 11 6 0 4.766623 6.183701 1.261119 12 6 0 5.489154 7.921441 2.171404 13 6 0 4.924871 7.275116 4.562739 14 6 0 3.516373 7.001186 5.052424 15 6 0 2.372892 8.051382 4.906467 16 6 0 1.033183 7.531590 4.539907 17 6 0 0.076965 8.365124 4.097093 18 6 0 0.271828 9.797716 4.214299 19 6 0 1.548543 10.216205 4.189066 20 6 0 2.585752 9.405058 4.366241 21 6 0 3.014533 7.630059 6.283710 22 6 0 2.263965 6.939209 7.351956 23 6 0 1.049640 5.495460 8.874058 24 6 0 1.314167 6.747660 9.348833 25 6 0 0.937960 7.291318 10.666855 26 6 0 0.268586 6.512037 11.616497 27 6 0 -0.078820 7.037742 12.848015 28 6 0 0.241599 8.363921 13.153338 29 6 0 0.910886 9.151715 12.213476 30 6 0 1.253495 8.616089 10.983785 31 6 0 -0.115844 8.912709 14.429326 32 1 0 4.496785 5.456335 0.509066 33 1 0 5.909617 8.892056 2.388617 34 1 0 0.829918 6.474726 4.644885 35 1 0 -0.578277 10.414985 4.498053 36 1 0 3.615473 8.436286 6.690828 37 1 0 0.527498 4.685060 9.359740 38 1 0 0.014632 5.481167 11.398156 39 1 0 -0.597146 6.426422 13.577575 40 1 0 1.158961 10.179844 12.450718 41 1 0 1.771783 9.219594 10.249481 42 1 0 5.255211 8.280382 4.805177 43 1 0 5.586408 6.550829 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844516 4.940495 4.201233 0.000000 5 H 3.741707 5.163767 4.307097 0.981322 0.000000 6 N 7.591475 7.083831 4.047280 4.790701 4.066491 7 N 5.582216 6.116277 4.041861 2.738450 1.906964 8 N 5.633755 6.232461 2.971638 2.935217 2.479352 9 N 2.563262 5.673813 5.372879 4.200644 5.166707 10 N 9.355937 11.814230 12.314217 11.745541 12.724673 11 C 6.831498 6.636555 4.507068 3.998210 3.126590 12 C 6.899407 6.813587 2.997373 4.226108 3.719372 13 C 4.677095 6.147580 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964417 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965991 16 C 3.605581 2.336963 3.596613 2.815971 3.210453 17 C 4.713309 1.342804 3.982360 4.138369 4.429028 18 C 5.633788 2.404866 3.561727 5.052715 5.373249 19 C 5.819258 3.570679 2.342941 4.847870 5.134018 20 C 5.125003 4.060427 1.354730 3.792969 4.076241 21 C 2.870411 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063069 7.087739 4.512094 5.438745 24 C 2.544561 6.213671 6.692865 4.943296 5.918781 25 C 3.990885 7.240334 7.745844 6.397006 7.375184 26 C 4.709671 8.104212 9.079965 7.369864 8.334252 27 C 6.083392 9.192921 10.122846 8.699845 9.670899 28 C 6.771022 9.507801 10.014760 9.167003 10.146344 29 C 6.299686 8.789759 8.827936 8.412771 9.382863 30 C 4.983863 7.644960 7.616184 7.029390 7.998892 31 C 8.201208 10.768176 11.271597 10.593330 11.572607 32 H 7.345232 6.948467 5.483657 4.581205 3.629064 33 H 7.405477 7.246360 2.706464 4.916234 4.563259 34 H 3.021470 2.588092 4.470585 2.445987 2.848050 35 H 6.255869 2.677679 4.492537 6.023237 6.394747 36 H 3.736156 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671961 8.121901 5.281451 6.152278 38 H 4.435975 8.097865 9.415690 7.231908 8.163735 39 H 6.781259 9.945339 11.136419 9.495876 10.454266 40 H 7.123351 9.275258 8.969594 9.025109 9.977516 41 H 4.914456 7.234864 6.692255 6.572829 7.515208 42 H 5.277486 6.488757 2.223843 3.351403 3.508833 43 H 4.675125 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149486 0.000000 10 N 15.708909 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439421 12 C 1.319575 2.198232 1.340989 7.206051 14.606471 13 C 3.609248 2.432409 1.453180 4.884057 12.306688 14 C 4.483708 2.896936 2.443663 3.775375 11.367019 15 C 4.978701 3.819151 3.322577 3.615663 10.989510 16 C 5.603205 4.324033 4.244565 4.046867 11.163292 17 C 6.212259 5.294744 5.184990 4.846561 11.415190 18 C 6.498127 5.967653 5.559060 5.113904 11.273835 19 C 5.737200 5.444179 4.775526 5.062392 11.470373 20 C 4.826491 4.347792 3.566401 4.539215 11.488874 21 C 5.803500 4.364696 3.775942 2.407842 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243985 7.167336 2.302057 7.769846 24 C 9.314502 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387464 26 C 11.821635 10.041743 9.746752 3.742256 4.826925 27 C 13.057451 11.341458 10.977535 4.877228 3.506011 28 C 13.241545 11.693429 11.178496 5.071667 2.591397 29 C 12.211889 10.805451 10.181024 4.217658 3.507820 30 C 10.884080 9.434163 8.843570 2.833512 4.829293 31 C 14.601724 13.098208 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522950 34 H 5.892766 4.291819 4.494392 4.141988 11.259000 35 H 7.542653 7.051203 6.639949 5.535671 11.013611 36 H 6.064795 4.910205 4.056506 2.556916 9.689377 37 H 10.036760 8.013098 8.054162 3.344692 7.737969 38 H 11.858794 9.955418 9.802894 4.102067 5.627721 39 H 13.965206 12.178888 11.884082 5.842891 3.486026 40 H 12.533810 11.280682 10.550608 4.846731 3.489227 41 H 10.109245 8.807007 8.109461 2.452347 5.647424 42 H 3.933102 3.308152 2.067124 4.951238 12.111536 43 H 4.152065 2.772482 2.082459 5.053927 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761677 4.990705 3.821323 2.454547 18 C 6.479625 5.908833 5.304312 4.364642 2.818376 19 C 5.932116 4.986514 4.493243 3.867051 2.425010 20 C 4.977461 3.930416 3.169660 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499793 8.397633 6.063997 4.791333 4.901583 24 C 8.811845 8.385927 6.018479 4.834575 4.749232 25 C 10.215347 9.658317 7.290812 6.184999 5.984880 26 C 11.294866 10.883498 8.486388 7.339921 7.198764 27 C 12.588243 12.073661 9.681894 8.584753 8.372966 28 C 12.909456 12.179305 9.844639 8.843415 8.523554 29 C 11.984571 11.104833 8.841237 7.917954 7.532635 30 C 10.620208 9.802112 7.517116 6.550540 6.205300 31 C 14.306908 13.515001 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049553 4.422073 34 H 5.199251 5.469879 4.173250 2.767722 2.221494 35 H 7.546486 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263032 9.314739 7.004034 5.731560 5.879562 38 H 11.217597 11.002648 8.605325 7.405468 7.369493 39 H 13.435922 13.014563 10.605668 9.483121 9.308584 40 H 12.417387 11.380477 9.210849 8.390233 7.932195 41 H 9.948686 8.986622 6.786898 5.913909 5.502168 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172569 4.688769 4.610250 3.885672 23 C 4.788629 5.656895 6.389659 6.669594 6.161575 24 C 4.880499 5.632729 6.062404 6.221650 5.788343 25 C 6.132396 6.712387 6.954224 7.133689 6.846959 26 C 7.190426 7.746747 8.098656 8.397969 8.142791 27 C 8.396732 8.852392 9.070913 9.366340 9.200251 28 C 8.689682 9.057741 9.053347 9.246470 9.153802 29 C 7.843687 8.196940 8.050624 8.119784 8.027980 30 C 6.538214 6.990976 6.941603 6.986818 6.796269 31 C 10.051286 10.348529 10.260619 10.456204 10.431045 32 H 5.705340 6.392949 7.101169 6.700067 5.841426 33 H 5.500775 6.100523 5.994831 4.900404 3.901570 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620431 6.437492 7.258111 7.640155 7.172853 38 H 7.230302 7.850262 8.384900 8.760390 8.453130 39 H 9.249801 9.700130 9.989578 10.349422 10.190770 40 H 8.343261 8.616669 8.292866 8.270912 8.245896 41 H 5.999510 6.438510 6.245600 6.145869 5.942177 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101543 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214713 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115097 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349119 9.047510 9.483568 10.918474 33 H 5.014569 6.460582 8.787332 8.611690 9.788205 34 H 2.965313 3.098462 4.346624 4.736678 6.078043 35 H 4.883919 5.320162 6.782423 6.368727 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306719 4.853568 2.728097 2.737247 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926510 6.141671 5.894735 4.628786 3.402145 41 H 4.449538 3.719953 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480618 6.206921 7.346847 43 H 3.051762 4.063337 6.029629 6.067312 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074272 12.194215 12.177215 11.026450 9.779190 34 H 6.994273 8.272492 8.735498 8.028474 6.704216 35 H 8.162257 9.020926 8.932694 7.958719 6.975396 36 H 6.258322 7.315372 7.290561 6.190821 4.903136 37 H 2.915104 4.250976 5.292177 5.314301 4.314810 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624822 9.730533 9.738330 8.632223 7.368964 43 H 8.453581 9.654855 9.879099 8.944813 7.635872 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127857 5.620324 6.061153 0.000000 35 H 10.054892 8.139809 6.990122 4.186910 0.000000 36 H 8.604304 6.918888 4.896923 3.974030 5.129430 37 H 6.632315 9.730598 9.760255 5.052150 7.595445 38 H 4.580447 11.775508 11.294105 6.874483 8.503266 39 H 2.671845 14.059699 13.176118 9.046092 9.916991 40 H 2.673134 13.268597 11.201474 8.646802 8.143597 41 H 4.596566 10.791823 8.889440 6.311331 6.326980 42 H 11.039579 5.196828 2.577238 4.782186 6.219360 43 H 11.231939 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622515 2.247655 0.000000 39 H 8.319434 4.699712 2.453089 0.000000 40 H 6.500060 6.336050 4.949236 4.294403 0.000000 41 H 4.083720 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875057 10.707110 8.879275 43 H 3.185547 6.905733 8.517584 10.538201 9.360242 41 42 43 41 H 0.000000 42 H 6.531220 0.000000 43 H 6.982727 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986604753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000021 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3064 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2330 1465. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000871 0.000000122 -0.000000321 2 9 0.000000324 0.000001470 -0.000000276 3 9 0.000000815 -0.000000319 0.000000436 4 8 -0.000000497 -0.000000195 -0.000000147 5 1 -0.000000510 -0.000000059 -0.000000044 6 7 0.000000454 -0.000000518 0.000000217 7 7 -0.000000193 -0.000000388 0.000000035 8 7 0.000000136 -0.000000653 0.000000161 9 7 -0.000000181 -0.000000094 0.000000033 10 7 -0.000000121 -0.000000010 -0.000000071 11 6 0.000000011 -0.000000287 0.000000126 12 6 0.000000522 -0.000000673 0.000000350 13 6 0.000000133 -0.000000716 0.000000211 14 6 -0.000000022 -0.000000303 -0.000000015 15 6 0.000000313 0.000000305 0.000000018 16 6 0.000000270 0.000000630 -0.000000057 17 6 0.000000462 0.000000899 -0.000000092 18 6 0.000001022 0.000001010 0.000000006 19 6 0.000001478 0.000000402 0.000000238 20 6 0.000000898 0.000000200 0.000000152 21 6 0.000000032 -0.000000208 0.000000127 22 6 -0.000000228 -0.000000142 -0.000000047 23 6 -0.000000879 0.000000242 -0.000000308 24 6 -0.000000510 0.000000038 -0.000000140 25 6 -0.000000433 0.000000050 -0.000000133 26 6 -0.000000749 0.000000189 -0.000000308 27 6 -0.000000689 0.000000211 -0.000000229 28 6 -0.000000285 0.000000004 -0.000000071 29 6 0.000000050 -0.000000112 0.000000085 30 6 -0.000000033 -0.000000155 0.000000003 31 6 -0.000000188 0.000000013 -0.000000087 32 1 -0.000000185 -0.000000137 -0.000000014 33 1 0.000000855 -0.000000835 0.000000463 34 1 -0.000000205 0.000000681 -0.000000242 35 1 0.000001118 0.000001280 0.000000100 36 1 0.000000321 -0.000000485 0.000000218 37 1 -0.000001242 0.000000314 -0.000000456 38 1 -0.000001111 0.000000275 -0.000000401 39 1 -0.000000969 0.000000262 -0.000000360 40 1 0.000000403 -0.000000223 0.000000168 41 1 0.000000259 -0.000000202 0.000000128 42 1 0.000000418 -0.000000867 0.000000349 43 1 -0.000000193 -0.000001016 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000045 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= 9.09D-13 DEPred=-1.74D-11 R=-5.21D-02 Trust test=-5.21D-02 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00273 0.00319 0.00698 0.01092 Eigenvalues --- 0.01302 0.01486 0.01578 0.01633 0.01814 Eigenvalues --- 0.01898 0.01913 0.01982 0.02097 0.02108 Eigenvalues --- 0.02121 0.02169 0.02173 0.02208 0.02212 Eigenvalues --- 0.02231 0.02234 0.02247 0.02286 0.02395 Eigenvalues --- 0.02496 0.02543 0.02568 0.02603 0.02684 Eigenvalues --- 0.02853 0.03801 0.04369 0.05177 0.05699 Eigenvalues --- 0.05833 0.05885 0.06554 0.06708 0.07474 Eigenvalues --- 0.08243 0.08454 0.09244 0.10395 0.11978 Eigenvalues --- 0.13050 0.13839 0.15652 0.15837 0.15989 Eigenvalues --- 0.15995 0.16001 0.16008 0.16029 0.16111 Eigenvalues --- 0.16655 0.17864 0.18784 0.19628 0.21034 Eigenvalues --- 0.21856 0.22427 0.22788 0.22858 0.23777 Eigenvalues --- 0.23878 0.24236 0.24324 0.24506 0.24994 Eigenvalues --- 0.25174 0.25768 0.26010 0.26610 0.27841 Eigenvalues --- 0.28972 0.29747 0.30620 0.31702 0.32557 Eigenvalues --- 0.33118 0.34140 0.34362 0.34990 0.35054 Eigenvalues --- 0.35308 0.35340 0.35411 0.35452 0.35478 Eigenvalues --- 0.35537 0.35594 0.35648 0.35738 0.35883 Eigenvalues --- 0.36016 0.36213 0.36688 0.40379 0.41291 Eigenvalues --- 0.42487 0.42765 0.44627 0.46043 0.46278 Eigenvalues --- 0.46864 0.48007 0.48493 0.49029 0.49588 Eigenvalues --- 0.49984 0.51294 0.51766 0.52587 0.53438 Eigenvalues --- 0.54545 0.56349 0.56984 0.58996 0.60294 Eigenvalues --- 0.64962 0.67310 1.32382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.50995878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51007 0.48993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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-0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000009 0.000004 NO Predicted change in Energy=-8.649674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683768 5.295345 7.292388 2 9 0 -1.137266 7.903254 3.757340 3 9 0 3.818431 9.714443 3.897109 4 8 0 3.133875 5.686788 4.876767 5 1 0 3.390462 5.429204 3.965281 6 7 0 5.357705 7.367975 0.980742 7 7 0 4.538686 5.974604 2.543791 8 7 0 5.011180 7.105358 3.122091 9 7 0 2.005101 7.550188 8.468286 10 7 0 -0.404165 9.354715 15.459125 11 6 0 4.766619 6.183700 1.261118 12 6 0 5.489156 7.921438 2.171405 13 6 0 4.924871 7.275112 4.562739 14 6 0 3.516372 7.001185 5.052424 15 6 0 2.372893 8.051383 4.906467 16 6 0 1.033183 7.531594 4.539908 17 6 0 0.076967 8.365130 4.097094 18 6 0 0.271834 9.797721 4.214300 19 6 0 1.548549 10.216208 4.189068 20 6 0 2.585756 9.405058 4.366242 21 6 0 3.014534 7.630058 6.283710 22 6 0 2.263965 6.939209 7.351956 23 6 0 1.049638 5.495461 8.874058 24 6 0 1.314167 6.747660 9.348833 25 6 0 0.937960 7.291318 10.666855 26 6 0 0.268601 6.512031 11.616503 27 6 0 -0.078806 7.037736 12.848021 28 6 0 0.241597 8.363921 13.153337 29 6 0 0.910870 9.151720 12.213470 30 6 0 1.253480 8.616094 10.983779 31 6 0 -0.115847 8.912709 14.429325 32 1 0 4.496779 5.456336 0.509064 33 1 0 5.909622 8.892050 2.388618 34 1 0 0.829916 6.474731 4.644886 35 1 0 -0.578270 10.414993 4.498054 36 1 0 3.615475 8.436283 6.690829 37 1 0 0.527494 4.685062 9.359739 38 1 0 0.014660 5.481157 11.398167 39 1 0 -0.597120 6.426412 13.577585 40 1 0 1.158933 10.179853 12.450707 41 1 0 1.771757 9.219602 10.249471 42 1 0 5.255213 8.280377 4.805178 43 1 0 5.586406 6.550823 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083831 4.047279 4.790701 4.066491 7 N 5.582215 6.116275 4.041860 2.738450 1.906964 8 N 5.633755 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673812 5.372879 4.200644 5.166706 10 N 9.355937 11.814227 12.314217 11.745541 12.724672 11 C 6.831498 6.636554 4.507067 3.998211 3.126590 12 C 6.899406 6.813588 2.997373 4.226108 3.719373 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709886 3.696438 2.423665 2.484208 2.965990 16 C 3.605582 2.336963 3.596613 2.815971 3.210452 17 C 4.713310 1.342805 3.982360 4.138369 4.429027 18 C 5.633789 2.404867 3.561727 5.052714 5.373248 19 C 5.819259 3.570679 2.342941 4.847870 5.134017 20 C 5.125003 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063070 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918781 25 C 3.990885 7.240333 7.745845 6.397005 7.375183 26 C 4.709671 8.104222 9.079967 7.369863 8.334251 27 C 6.083392 9.192929 10.122848 8.699844 9.670898 28 C 6.771022 9.507799 10.014760 9.167002 10.146344 29 C 6.299686 8.789747 8.827935 8.412771 9.382863 30 C 4.983863 7.644948 7.616183 7.029390 7.998892 31 C 8.201208 10.768174 11.271597 10.593330 11.572607 32 H 7.345232 6.948466 5.483656 4.581205 3.629065 33 H 7.405477 7.246361 2.706465 4.916235 4.563259 34 H 3.021470 2.588092 4.470585 2.445987 2.848049 35 H 6.255870 2.677680 4.492537 6.023236 6.394746 36 H 3.736156 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671961 8.121901 5.281450 6.152277 38 H 4.435975 8.097884 9.415693 7.231905 8.163733 39 H 6.781259 9.945353 11.136421 9.495874 10.454264 40 H 7.123351 9.275239 8.969592 9.025110 9.977517 41 H 4.914456 7.234843 6.692253 6.572830 7.515209 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675124 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149486 0.000000 10 N 15.708910 14.235968 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606472 13 C 3.609248 2.432409 1.453180 4.884057 12.306689 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819150 3.322577 3.615663 10.989509 16 C 5.603206 4.324032 4.244565 4.046867 11.163290 17 C 6.212259 5.294743 5.184989 4.846561 11.415188 18 C 6.498127 5.967651 5.559060 5.113905 11.273833 19 C 5.737199 5.444177 4.775525 5.062392 11.470373 20 C 4.826491 4.347790 3.566401 4.539215 11.488874 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167336 2.302057 7.769845 24 C 9.314502 7.569924 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576080 2.457541 5.387464 26 C 11.821635 10.041741 9.746750 3.742256 4.826925 27 C 13.057451 11.341457 10.977534 4.877228 3.506011 28 C 13.241546 11.693429 11.178497 5.071667 2.591397 29 C 12.211890 10.805453 10.181027 4.217659 3.507820 30 C 10.884081 9.434164 8.843572 2.833513 4.829293 31 C 14.601725 13.098208 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522951 34 H 5.892767 4.291818 4.494392 4.141988 11.258998 35 H 7.542653 7.051202 6.639948 5.535671 11.013609 36 H 6.064795 4.910205 4.056506 2.556917 9.689378 37 H 10.036760 8.013097 8.054161 3.344692 7.737969 38 H 11.858793 9.955415 9.802891 4.102067 5.627721 39 H 13.965205 12.178886 11.884080 5.842891 3.486026 40 H 12.533812 11.280684 10.550611 4.846732 3.489228 41 H 10.109247 8.807009 8.109465 2.452348 5.647424 42 H 3.933102 3.308152 2.067124 4.951238 12.111538 43 H 4.152064 2.772482 2.082459 5.053927 12.336902 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148380 5.061371 3.900197 2.590412 1.483027 17 C 5.898664 5.761678 4.990705 3.821323 2.454547 18 C 6.479624 5.908833 5.304312 4.364642 2.818376 19 C 5.932115 4.986514 4.493242 3.867051 2.425010 20 C 4.977460 3.930416 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063997 4.791332 4.901583 24 C 8.811845 8.385927 6.018478 4.834575 4.749233 25 C 10.215347 9.658317 7.290812 6.184999 5.984880 26 C 11.294865 10.883497 8.486385 7.339920 7.198766 27 C 12.588242 12.073660 9.681892 8.584752 8.372968 28 C 12.909456 12.179306 9.844639 8.843415 8.523554 29 C 11.984571 11.104835 8.841241 7.917955 7.532632 30 C 10.620208 9.802114 7.517120 6.550541 6.205297 31 C 14.306909 13.515002 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049553 4.422074 34 H 5.199251 5.469880 4.173250 2.767722 2.221494 35 H 7.546485 6.960228 6.336213 5.359805 3.803001 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217595 11.002646 8.605319 7.405466 7.369498 39 H 13.435921 13.014562 10.605665 9.483120 9.308588 40 H 12.417388 11.380480 9.210854 8.390234 7.932190 41 H 9.948687 8.986625 6.786905 5.913911 5.502162 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610250 3.885673 23 C 4.788629 5.656896 6.389661 6.669595 6.161576 24 C 4.880499 5.632729 6.062406 6.221651 5.788344 25 C 6.132396 6.712387 6.954225 7.133690 6.846959 26 C 7.190431 7.746755 8.098666 8.397976 8.142795 27 C 8.396736 8.852399 9.070921 9.366346 9.200255 28 C 8.689680 9.057739 9.053346 9.246471 9.153802 29 C 7.843680 8.196931 8.050615 8.119778 8.027977 30 C 6.538207 6.990966 6.941594 6.986812 6.796266 31 C 10.051285 10.348527 10.260618 10.456204 10.431046 32 H 5.705339 6.392948 7.101167 6.700065 5.841425 33 H 5.500776 6.100525 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620431 6.437492 7.258112 7.640155 7.172853 38 H 7.230312 7.850277 8.384916 8.760402 8.453136 39 H 9.249808 9.700141 9.989591 10.349431 10.190775 40 H 8.343251 8.616654 8.292850 8.270901 8.245890 41 H 5.999498 6.438492 6.245581 6.145855 5.942169 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349119 9.047510 9.483568 10.918474 33 H 5.014569 6.460582 8.787331 8.611690 9.788205 34 H 2.965313 3.098462 4.346624 4.736677 6.078042 35 H 4.883919 5.320163 6.782425 6.368728 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063337 6.029628 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074271 12.194214 12.177216 11.026453 9.779192 34 H 6.994278 8.272495 8.735497 8.028467 6.704209 35 H 8.162268 9.020935 8.932693 7.958708 6.975383 36 H 6.258321 7.315372 7.290562 6.190824 4.903139 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624819 9.730532 9.738331 8.632227 7.368968 43 H 8.453576 9.654852 9.879101 8.944819 7.635878 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127855 5.620324 6.061154 0.000000 35 H 10.054891 8.139807 6.990123 4.186910 0.000000 36 H 8.604305 6.918888 4.896923 3.974030 5.129430 37 H 6.632314 9.730598 9.760255 5.052150 7.595446 38 H 4.580447 11.775508 11.294102 6.874492 8.503285 39 H 2.671845 14.059699 13.176117 9.046098 9.917006 40 H 2.673134 13.268597 11.201478 8.646793 8.143577 41 H 4.596566 10.791823 8.889444 6.311320 6.326957 42 H 11.039580 5.196828 2.577238 4.782186 6.219360 43 H 11.231941 4.791813 3.555713 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622513 2.247656 0.000000 39 H 8.319433 4.699712 2.453089 0.000000 40 H 6.500064 6.336050 4.949237 4.294403 0.000000 41 H 4.083725 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875051 10.707106 8.879281 43 H 3.185547 6.905732 8.517575 10.538195 9.360251 41 42 43 41 H 0.000000 42 H 6.531227 0.000000 43 H 6.982739 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987003048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000010 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2380 1823. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000836 0.000000150 -0.000000273 2 9 0.000000406 0.000001499 -0.000000252 3 9 0.000001027 -0.000000259 0.000000368 4 8 -0.000000488 -0.000000131 -0.000000105 5 1 -0.000000499 -0.000000129 -0.000000129 6 7 0.000000430 -0.000000498 0.000000252 7 7 -0.000000158 -0.000000382 0.000000041 8 7 0.000000147 -0.000000610 0.000000198 9 7 -0.000000123 -0.000000092 -0.000000046 10 7 -0.000000151 0.000000047 0.000000051 11 6 0.000000002 -0.000000330 0.000000087 12 6 0.000000531 -0.000000667 0.000000331 13 6 0.000000114 -0.000000737 0.000000191 14 6 -0.000000041 -0.000000293 0.000000057 15 6 0.000000328 0.000000143 0.000000065 16 6 0.000000175 0.000000652 -0.000000111 17 6 0.000000519 0.000001034 -0.000000106 18 6 0.000000997 0.000000917 0.000000081 19 6 0.000001157 0.000000526 0.000000212 20 6 0.000000861 0.000000103 0.000000235 21 6 0.000000054 -0.000000234 0.000000094 22 6 -0.000000271 -0.000000093 -0.000000071 23 6 -0.000000910 0.000000163 -0.000000331 24 6 -0.000000528 0.000000025 -0.000000161 25 6 -0.000000433 0.000000043 -0.000000138 26 6 -0.000000843 0.000000174 -0.000000225 27 6 -0.000000702 0.000000334 -0.000000215 28 6 -0.000000290 0.000000050 -0.000000023 29 6 0.000000026 -0.000000212 0.000000185 30 6 0.000000023 -0.000000059 0.000000082 31 6 -0.000000106 -0.000000128 -0.000000385 32 1 -0.000000183 -0.000000150 -0.000000017 33 1 0.000000850 -0.000000835 0.000000463 34 1 -0.000000193 0.000000709 -0.000000233 35 1 0.000001211 0.000001218 0.000000047 36 1 0.000000318 -0.000000483 0.000000218 37 1 -0.000001239 0.000000317 -0.000000440 38 1 -0.000001155 0.000000284 -0.000000431 39 1 -0.000001000 0.000000284 -0.000000408 40 1 0.000000449 -0.000000264 0.000000169 41 1 0.000000306 -0.000000221 0.000000132 42 1 0.000000428 -0.000000859 0.000000346 43 1 -0.000000205 -0.000001006 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000039 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= -2.73D-12 DEPred=-8.65D-12 R= 3.15D-01 Trust test= 3.15D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00283 0.00350 0.00792 0.01093 Eigenvalues --- 0.01290 0.01472 0.01584 0.01708 0.01815 Eigenvalues --- 0.01897 0.01914 0.02005 0.02088 0.02108 Eigenvalues --- 0.02121 0.02170 0.02174 0.02209 0.02216 Eigenvalues --- 0.02233 0.02244 0.02256 0.02320 0.02420 Eigenvalues --- 0.02507 0.02543 0.02571 0.02616 0.02682 Eigenvalues --- 0.02864 0.03897 0.04335 0.05152 0.05706 Eigenvalues --- 0.05836 0.05901 0.06601 0.06707 0.07468 Eigenvalues --- 0.08336 0.08642 0.09225 0.10546 0.12416 Eigenvalues --- 0.13174 0.13416 0.15807 0.15921 0.15991 Eigenvalues --- 0.16001 0.16001 0.16006 0.16024 0.16102 Eigenvalues --- 0.16760 0.17889 0.18709 0.19621 0.21063 Eigenvalues --- 0.22012 0.22468 0.22766 0.22931 0.23875 Eigenvalues --- 0.23917 0.24294 0.24378 0.24575 0.24993 Eigenvalues --- 0.25128 0.25652 0.25911 0.26667 0.28010 Eigenvalues --- 0.29020 0.29743 0.30946 0.31700 0.32515 Eigenvalues --- 0.33212 0.34110 0.34365 0.35013 0.35077 Eigenvalues --- 0.35286 0.35348 0.35407 0.35456 0.35476 Eigenvalues --- 0.35521 0.35578 0.35687 0.35759 0.35888 Eigenvalues --- 0.36019 0.36228 0.36673 0.40900 0.42038 Eigenvalues --- 0.42753 0.43554 0.45543 0.46098 0.46420 Eigenvalues --- 0.46883 0.48125 0.48492 0.49520 0.49860 Eigenvalues --- 0.50019 0.51380 0.51836 0.52701 0.53832 Eigenvalues --- 0.54578 0.56344 0.57466 0.58994 0.60617 Eigenvalues --- 0.64989 0.67429 1.30932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.34821304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51072 0.48928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 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-0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.444101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683767 5.295346 7.292387 2 9 0 -1.137267 7.903249 3.757337 3 9 0 3.818428 9.714444 3.897107 4 8 0 3.133877 5.686788 4.876768 5 1 0 3.390465 5.429204 3.965282 6 7 0 5.357704 7.367975 0.980742 7 7 0 4.538691 5.974603 2.543793 8 7 0 5.011181 7.105359 3.122092 9 7 0 2.005101 7.550189 8.468286 10 7 0 -0.404161 9.354712 15.459127 11 6 0 4.766623 6.183698 1.261120 12 6 0 5.489153 7.921440 2.171404 13 6 0 4.924871 7.275115 4.562740 14 6 0 3.516372 7.001187 5.052425 15 6 0 2.372892 8.051383 4.906466 16 6 0 1.033183 7.531593 4.539907 17 6 0 0.076966 8.365126 4.097092 18 6 0 0.271831 9.797718 4.214297 19 6 0 1.548545 10.216206 4.189065 20 6 0 2.585753 9.405058 4.366240 21 6 0 3.014532 7.630060 6.283710 22 6 0 2.263964 6.939210 7.351956 23 6 0 1.049637 5.495462 8.874057 24 6 0 1.314166 6.747661 9.348833 25 6 0 0.937960 7.291318 10.666855 26 6 0 0.268592 6.512034 11.616500 27 6 0 -0.078813 7.037739 12.848018 28 6 0 0.241599 8.363920 13.153338 29 6 0 0.910880 9.151717 12.213474 30 6 0 1.253489 8.616091 10.983783 31 6 0 -0.115844 8.912707 14.429327 32 1 0 4.496786 5.456332 0.509067 33 1 0 5.909616 8.892055 2.388617 34 1 0 0.829917 6.474729 4.644885 35 1 0 -0.578274 10.414989 4.498050 36 1 0 3.615473 8.436286 6.690829 37 1 0 0.527494 4.685062 9.359738 38 1 0 0.014644 5.481162 11.398160 39 1 0 -0.597134 6.426417 13.577580 40 1 0 1.158950 10.179847 12.450715 41 1 0 1.771772 9.219597 10.249478 42 1 0 5.255211 8.280380 4.805178 43 1 0 5.586407 6.550828 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220724 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163767 4.307097 0.981322 0.000000 6 N 7.591473 7.083830 4.047279 4.790700 4.066490 7 N 5.582215 6.116279 4.041862 2.738450 1.906965 8 N 5.633755 6.232461 2.971638 2.935217 2.479351 9 N 2.563262 5.673814 5.372880 4.200643 5.166707 10 N 9.355936 11.814232 12.314219 11.745540 12.724672 11 C 6.831497 6.636555 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997371 4.226107 3.719372 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965991 16 C 3.605580 2.336963 3.596613 2.815971 3.210453 17 C 4.713308 1.342805 3.982360 4.138369 4.429028 18 C 5.633787 2.404867 3.561727 5.052714 5.373249 19 C 5.819258 3.570679 2.342941 4.847870 5.134018 20 C 5.125003 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063069 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918781 25 C 3.990885 7.240335 7.745845 6.397005 7.375183 26 C 4.709671 8.104218 9.079966 7.369863 8.334251 27 C 6.083392 9.192927 10.122848 8.699844 9.670898 28 C 6.771022 9.507803 10.014761 9.167002 10.146343 29 C 6.299686 8.789757 8.827937 8.412771 9.382863 30 C 4.983863 7.644958 7.616185 7.029390 7.998892 31 C 8.201207 10.768178 11.271598 10.593329 11.572606 32 H 7.345231 6.948468 5.483658 4.581205 3.629064 33 H 7.405476 7.246357 2.706461 4.916233 4.563258 34 H 3.021468 2.588092 4.470585 2.445987 2.848050 35 H 6.255869 2.677680 4.492537 6.023237 6.394747 36 H 3.736156 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671960 8.121901 5.281450 6.152277 38 H 4.435975 8.097875 9.415692 7.231906 8.163733 39 H 6.781259 9.945347 11.136421 9.495874 10.454264 40 H 7.123351 9.275253 8.969595 9.025109 9.977516 41 H 4.914456 7.234858 6.692256 6.572829 7.515209 42 H 5.277486 6.488757 2.223843 3.351403 3.508832 43 H 4.675125 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606471 13 C 3.609248 2.432409 1.453180 4.884057 12.306688 14 C 4.483708 2.896937 2.443663 3.775375 11.367019 15 C 4.978700 3.819153 3.322577 3.615664 10.989511 16 C 5.603204 4.324034 4.244566 4.046868 11.163293 17 C 6.212257 5.294746 5.184990 4.846563 11.415192 18 C 6.498125 5.967654 5.559060 5.113906 11.273839 19 C 5.737198 5.444180 4.775526 5.062394 11.470377 20 C 4.826490 4.347793 3.566401 4.539216 11.488876 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167336 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821634 10.041742 9.746750 3.742256 4.826925 27 C 13.057450 11.341458 10.977534 4.877228 3.506010 28 C 13.241545 11.693429 11.178496 5.071667 2.591397 29 C 12.211890 10.805453 10.181026 4.217659 3.507820 30 C 10.884080 9.434164 8.843571 2.833513 4.829293 31 C 14.601724 13.098208 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522950 34 H 5.892766 4.291820 4.494392 4.141988 11.259000 35 H 7.542651 7.051205 6.639949 5.535674 11.013615 36 H 6.064795 4.910205 4.056507 2.556916 9.689377 37 H 10.036759 8.013097 8.054161 3.344692 7.737969 38 H 11.858792 9.955416 9.802892 4.102067 5.627721 39 H 13.965204 12.178887 11.884081 5.842891 3.486026 40 H 12.533811 11.280684 10.550610 4.846732 3.489227 41 H 10.109246 8.807009 8.109463 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111537 43 H 4.152065 2.772481 2.082459 5.053926 12.336899 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148382 5.061368 3.900197 2.590412 1.483027 17 C 5.898665 5.761675 4.990705 3.821323 2.454547 18 C 6.479626 5.908831 5.304312 4.364642 2.818376 19 C 5.932116 4.986511 4.493242 3.867051 2.425010 20 C 4.977461 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063997 4.791332 4.901583 24 C 8.811845 8.385926 6.018478 4.834575 4.749233 25 C 10.215347 9.658317 7.290812 6.184999 5.984881 26 C 11.294865 10.883497 8.486386 7.339920 7.198765 27 C 12.588242 12.073660 9.681892 8.584752 8.372967 28 C 12.909456 12.179305 9.844639 8.843415 8.523555 29 C 11.984571 11.104834 8.841238 7.917955 7.532634 30 C 10.620208 9.802113 7.517118 6.550540 6.205300 31 C 14.306908 13.515001 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199252 5.469878 4.173250 2.767722 2.221494 35 H 7.546487 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004034 5.731560 5.879561 38 H 11.217595 11.002646 8.605321 7.405466 7.369495 39 H 13.435921 13.014562 10.605666 9.483120 9.308586 40 H 12.417388 11.380478 9.210851 8.390234 7.932194 41 H 9.948687 8.986623 6.786901 5.913910 5.502167 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610250 3.885673 23 C 4.788628 5.656895 6.389660 6.669595 6.161576 24 C 4.880499 5.632730 6.062407 6.221652 5.788344 25 C 6.132397 6.712389 6.954227 7.133691 6.846960 26 C 7.190429 7.746752 8.098663 8.397974 8.142794 27 C 8.396734 8.852397 9.070920 9.366346 9.200254 28 C 8.689682 9.057743 9.053351 9.246474 9.153804 29 C 7.843686 8.196939 8.050624 8.119785 8.027981 30 C 6.538212 6.990974 6.941603 6.986819 6.796270 31 C 10.051287 10.348531 10.260622 10.456207 10.431048 32 H 5.705341 6.392951 7.101170 6.700068 5.841427 33 H 5.500773 6.100520 5.994827 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620430 6.437491 7.258112 7.640155 7.172853 38 H 7.230306 7.850270 8.384909 8.760397 8.453134 39 H 9.249805 9.700137 9.989587 10.349428 10.190773 40 H 8.343258 8.616665 8.292864 8.270911 8.245896 41 H 5.999506 6.438505 6.245595 6.145866 5.942175 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918474 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098462 4.346623 4.736677 6.078043 35 H 4.883920 5.320163 6.782425 6.368730 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480618 6.206921 7.346847 43 H 3.051762 4.063336 6.029628 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787015 11.411518 33 H 11.074271 12.194214 12.177215 11.026451 9.779190 34 H 6.994275 8.272494 8.735498 8.028472 6.704213 35 H 8.162265 9.020934 8.932698 7.958719 6.975395 36 H 6.258322 7.315372 7.290562 6.190823 4.903138 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624820 9.730532 9.738330 8.632225 7.368966 43 H 8.453577 9.654852 9.879099 8.944814 7.635874 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127857 5.620325 6.061151 0.000000 35 H 10.054897 8.139810 6.990118 4.186910 0.000000 36 H 8.604304 6.918888 4.896922 3.974030 5.129431 37 H 6.632314 9.730597 9.760254 5.052148 7.595446 38 H 4.580447 11.775507 11.294102 6.874487 8.503277 39 H 2.671844 14.059698 13.176117 9.046095 9.917002 40 H 2.673134 13.268598 11.201476 8.646799 8.143594 41 H 4.596565 10.791824 8.889441 6.311327 6.326974 42 H 11.039579 5.196828 2.577238 4.782186 6.219360 43 H 11.231939 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622514 2.247655 0.000000 39 H 8.319433 4.699711 2.453089 0.000000 40 H 6.500062 6.336050 4.949236 4.294402 0.000000 41 H 4.083723 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875054 10.707108 8.879278 43 H 3.185547 6.905732 8.517579 10.538197 9.360245 41 42 43 41 H 0.000000 42 H 6.531224 0.000000 43 H 6.982732 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986800860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2083 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1892 14. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000840 0.000000180 -0.000000253 2 9 0.000000399 0.000001490 -0.000000247 3 9 0.000001054 -0.000000250 0.000000358 4 8 -0.000000475 -0.000000125 -0.000000138 5 1 -0.000000516 -0.000000125 -0.000000103 6 7 0.000000482 -0.000000519 0.000000178 7 7 -0.000000227 -0.000000291 0.000000033 8 7 0.000000155 -0.000000652 0.000000171 9 7 -0.000000102 -0.000000070 -0.000000093 10 7 -0.000000160 0.000000041 0.000000027 11 6 -0.000000047 -0.000000357 0.000000111 12 6 0.000000565 -0.000000683 0.000000439 13 6 0.000000099 -0.000000729 0.000000198 14 6 -0.000000020 -0.000000272 0.000000076 15 6 0.000000313 0.000000048 0.000000071 16 6 0.000000120 0.000000677 -0.000000145 17 6 0.000000606 0.000001125 -0.000000100 18 6 0.000000954 0.000000838 0.000000114 19 6 0.000000994 0.000000645 0.000000196 20 6 0.000000955 0.000000043 0.000000257 21 6 0.000000063 -0.000000259 0.000000113 22 6 -0.000000259 -0.000000100 -0.000000099 23 6 -0.000000906 0.000000129 -0.000000349 24 6 -0.000000526 0.000000006 -0.000000157 25 6 -0.000000418 0.000000056 -0.000000140 26 6 -0.000000803 0.000000111 -0.000000155 27 6 -0.000000619 0.000000411 -0.000000143 28 6 -0.000000313 0.000000065 0.000000022 29 6 -0.000000098 -0.000000218 0.000000236 30 6 -0.000000030 0.000000001 0.000000068 31 6 -0.000000073 -0.000000160 -0.000000473 32 1 -0.000000199 -0.000000142 -0.000000030 33 1 0.000000875 -0.000000836 0.000000464 34 1 -0.000000187 0.000000724 -0.000000235 35 1 0.000001268 0.000001192 0.000000035 36 1 0.000000317 -0.000000482 0.000000210 37 1 -0.000001245 0.000000308 -0.000000437 38 1 -0.000001088 0.000000251 -0.000000413 39 1 -0.000000931 0.000000258 -0.000000403 40 1 0.000000386 -0.000000258 0.000000121 41 1 0.000000255 -0.000000198 0.000000088 42 1 0.000000427 -0.000000868 0.000000345 43 1 -0.000000203 -0.000001005 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000074 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= 2.59D-11 DEPred=-5.44D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00205 0.00321 0.00687 0.01100 Eigenvalues --- 0.01294 0.01492 0.01577 0.01603 0.01815 Eigenvalues --- 0.01898 0.01912 0.01989 0.02098 0.02107 Eigenvalues --- 0.02121 0.02169 0.02173 0.02207 0.02211 Eigenvalues --- 0.02231 0.02235 0.02248 0.02293 0.02395 Eigenvalues --- 0.02497 0.02544 0.02566 0.02602 0.02683 Eigenvalues --- 0.02861 0.03790 0.04417 0.05183 0.05695 Eigenvalues --- 0.05826 0.05886 0.06541 0.06721 0.07468 Eigenvalues --- 0.08177 0.08340 0.09245 0.10289 0.11847 Eigenvalues --- 0.13006 0.14049 0.15628 0.15849 0.15989 Eigenvalues --- 0.16000 0.16001 0.16007 0.16029 0.16118 Eigenvalues --- 0.16635 0.17860 0.18774 0.19658 0.21025 Eigenvalues --- 0.21789 0.22312 0.22806 0.22870 0.23808 Eigenvalues --- 0.23882 0.24235 0.24333 0.24501 0.24995 Eigenvalues --- 0.25200 0.25812 0.26110 0.26652 0.27732 Eigenvalues --- 0.29152 0.29719 0.30670 0.31701 0.32555 Eigenvalues --- 0.33115 0.34216 0.34377 0.34991 0.35070 Eigenvalues --- 0.35309 0.35322 0.35416 0.35431 0.35473 Eigenvalues --- 0.35481 0.35586 0.35641 0.35726 0.35883 Eigenvalues --- 0.36016 0.36228 0.36664 0.40684 0.40964 Eigenvalues --- 0.42720 0.42835 0.44385 0.46059 0.46310 Eigenvalues --- 0.46891 0.48076 0.48503 0.48953 0.49718 Eigenvalues --- 0.50156 0.51288 0.51733 0.52611 0.53382 Eigenvalues --- 0.54518 0.56339 0.56883 0.58910 0.60263 Eigenvalues --- 0.64948 0.67270 1.33447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.40049147D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32311 0.67689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.406890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683770 5.295343 7.292389 2 9 0 -1.137266 7.903251 3.757341 3 9 0 3.818430 9.714443 3.897110 4 8 0 3.133877 5.686787 4.876767 5 1 0 3.390462 5.429204 3.965280 6 7 0 5.357703 7.367978 0.980741 7 7 0 4.538685 5.974606 2.543789 8 7 0 5.011179 7.105359 3.122090 9 7 0 2.005102 7.550187 8.468287 10 7 0 -0.404167 9.354717 15.459123 11 6 0 4.766617 6.183703 1.261117 12 6 0 5.489155 7.921439 2.171404 13 6 0 4.924871 7.275112 4.562739 14 6 0 3.516373 7.001185 5.052424 15 6 0 2.372894 8.051382 4.906468 16 6 0 1.033184 7.531593 4.539908 17 6 0 0.076967 8.365128 4.097095 18 6 0 0.271833 9.797719 4.214301 19 6 0 1.548548 10.216207 4.189069 20 6 0 2.585756 9.405058 4.366243 21 6 0 3.014535 7.630057 6.283710 22 6 0 2.263967 6.939208 7.351956 23 6 0 1.049640 5.495460 8.874059 24 6 0 1.314168 6.747659 9.348834 25 6 0 0.937961 7.291318 10.666855 26 6 0 0.268597 6.512033 11.616502 27 6 0 -0.078811 7.037739 12.848019 28 6 0 0.241596 8.363922 13.153336 29 6 0 0.910873 9.151719 12.213470 30 6 0 1.253484 8.616093 10.983780 31 6 0 -0.115849 8.912710 14.429323 32 1 0 4.496776 5.456339 0.509062 33 1 0 5.909622 8.892052 2.388618 34 1 0 0.829917 6.474729 4.644887 35 1 0 -0.578271 10.414991 4.498055 36 1 0 3.615476 8.436283 6.690829 37 1 0 0.527497 4.685060 9.359740 38 1 0 0.014653 5.481159 11.398165 39 1 0 -0.597128 6.426416 13.577582 40 1 0 1.158939 10.179851 12.450708 41 1 0 1.771764 9.219600 10.249473 42 1 0 5.255213 8.280377 4.805178 43 1 0 5.586407 6.550823 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844516 4.940495 4.201233 0.000000 5 H 3.741707 5.163765 4.307096 0.981322 0.000000 6 N 7.591475 7.083830 4.047280 4.790702 4.066492 7 N 5.582216 6.116273 4.041860 2.738450 1.906965 8 N 5.633755 6.232459 2.971637 2.935217 2.479352 9 N 2.563262 5.673812 5.372878 4.200644 5.166707 10 N 9.355936 11.814224 12.314214 11.745541 12.724672 11 C 6.831498 6.636551 4.507066 3.998211 3.126591 12 C 6.899407 6.813588 2.997373 4.226108 3.719373 13 C 4.677094 6.147579 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965990 16 C 3.605582 2.336963 3.596613 2.815971 3.210451 17 C 4.713311 1.342805 3.982360 4.138369 4.429026 18 C 5.633789 2.404866 3.561727 5.052714 5.373247 19 C 5.819260 3.570679 2.342941 4.847870 5.134016 20 C 5.125004 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063070 7.087739 4.512094 5.438745 24 C 2.544561 6.213671 6.692864 4.943296 5.918781 25 C 3.990885 7.240332 7.745843 6.397006 7.375183 26 C 4.709671 8.104218 9.079965 7.369864 8.334252 27 C 6.083392 9.192925 10.122846 8.699845 9.670899 28 C 6.771022 9.507797 10.014758 9.167003 10.146344 29 C 6.299686 8.789748 8.827933 8.412772 9.382863 30 C 4.983863 7.644950 7.616181 7.029390 7.998892 31 C 8.201207 10.768171 11.271594 10.593330 11.572607 32 H 7.345233 6.948462 5.483656 4.581206 3.629065 33 H 7.405478 7.246362 2.706466 4.916235 4.563260 34 H 3.021471 2.588092 4.470585 2.445987 2.848048 35 H 6.255871 2.677679 4.492537 6.023236 6.394745 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281451 6.152278 38 H 4.435975 8.097879 9.415691 7.231907 8.163734 39 H 6.781259 9.945347 11.136419 9.495875 10.454265 40 H 7.123351 9.275241 8.969590 9.025109 9.977516 41 H 4.914456 7.234847 6.692251 6.572830 7.515209 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675125 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149486 0.000000 10 N 15.708909 14.235968 13.659720 7.611353 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206051 14.606471 13 C 3.609248 2.432409 1.453180 4.884058 12.306689 14 C 4.483708 2.896935 2.443663 3.775375 11.367019 15 C 4.978701 3.819149 3.322577 3.615663 10.989508 16 C 5.603205 4.324030 4.244565 4.046866 11.163288 17 C 6.212258 5.294741 5.184988 4.846561 11.415185 18 C 6.498125 5.967649 5.559059 5.113904 11.273830 19 C 5.737198 5.444175 4.775525 5.062391 11.470370 20 C 4.826491 4.347789 3.566400 4.539214 11.488871 21 C 5.803500 4.364695 3.775942 2.407842 9.942342 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243985 7.167336 2.302057 7.769845 24 C 9.314502 7.569924 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821635 10.041742 9.746751 3.742256 4.826924 27 C 13.057451 11.341458 10.977534 4.877228 3.506010 28 C 13.241545 11.693429 11.178497 5.071667 2.591397 29 C 12.211889 10.805452 10.181026 4.217659 3.507820 30 C 10.884080 9.434164 8.843572 2.833513 4.829292 31 C 14.601723 13.098208 12.546173 6.472160 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522951 34 H 5.892767 4.291817 4.494392 4.141987 11.258996 35 H 7.542651 7.051199 6.639947 5.535671 11.013605 36 H 6.064795 4.910204 4.056506 2.556916 9.689377 37 H 10.036761 8.013098 8.054162 3.344692 7.737969 38 H 11.858794 9.955416 9.802893 4.102067 5.627721 39 H 13.965205 12.178887 11.884081 5.842890 3.486026 40 H 12.533810 11.280683 10.550610 4.846732 3.489227 41 H 10.109246 8.807008 8.109464 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111538 43 H 4.152064 2.772483 2.082459 5.053928 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148318 2.689486 1.559411 0.000000 16 C 5.148379 5.061370 3.900197 2.590412 1.483027 17 C 5.898661 5.761677 4.990705 3.821323 2.454547 18 C 6.479622 5.908833 5.304312 4.364642 2.818376 19 C 5.932113 4.986513 4.493243 3.867051 2.425010 20 C 4.977458 3.930416 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499793 8.397633 6.063997 4.791333 4.901583 24 C 8.811845 8.385927 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984880 26 C 11.294866 10.883498 8.486387 7.339920 7.198765 27 C 12.588243 12.073660 9.681893 8.584753 8.372966 28 C 12.909456 12.179306 9.844640 8.843415 8.523552 29 C 11.984571 11.104835 8.841241 7.917955 7.532631 30 C 10.620208 9.802113 7.517120 6.550540 6.205296 31 C 14.306908 13.515001 11.200003 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882885 4.049554 4.422074 34 H 5.199250 5.469880 4.173249 2.767722 2.221494 35 H 7.546483 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004034 5.731560 5.879562 38 H 11.217596 11.002647 8.605321 7.405467 7.369496 39 H 13.435922 13.014562 10.605667 9.483120 9.308586 40 H 12.417387 11.380479 9.210854 8.390234 7.932190 41 H 9.948686 8.986624 6.786904 5.913911 5.502163 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610250 3.885672 23 C 4.788629 5.656896 6.389661 6.669595 6.161576 24 C 4.880499 5.632729 6.062405 6.221650 5.788343 25 C 6.132395 6.712386 6.954223 7.133688 6.846958 26 C 7.190429 7.746752 8.098662 8.397973 8.142793 27 C 8.396733 8.852396 9.070917 9.366343 9.200252 28 C 8.689679 9.057738 9.053344 9.246468 9.153800 29 C 7.843680 8.196931 8.050615 8.119777 8.027976 30 C 6.538208 6.990967 6.941594 6.986812 6.796265 31 C 10.051283 10.348525 10.260614 10.456201 10.431043 32 H 5.705337 6.392945 7.101164 6.700063 5.841423 33 H 5.500777 6.100525 5.994833 4.900406 3.901572 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620431 6.437493 7.258112 7.640155 7.172853 38 H 7.230309 7.850273 8.384911 8.760398 8.453134 39 H 9.249805 9.700137 9.989585 10.349427 10.190772 40 H 8.343251 8.616655 8.292851 8.270901 8.245890 41 H 5.999500 6.438495 6.245584 6.145857 5.942169 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704714 4.230319 32 H 6.345759 7.349118 9.047511 9.483568 10.918474 33 H 5.014569 6.460583 8.787332 8.611691 9.788205 34 H 2.965313 3.098462 4.346624 4.736677 6.078042 35 H 4.883920 5.320163 6.782425 6.368728 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944420 38 H 6.306718 4.853568 2.728097 2.737247 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926510 6.141671 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480618 6.206921 7.346847 43 H 3.051762 4.063337 6.029629 6.067313 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397105 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719518 32 H 11.931773 13.254685 13.654240 12.787013 11.411517 33 H 11.074272 12.194215 12.177216 11.026452 9.779192 34 H 6.994276 8.272494 8.735496 8.028467 6.704209 35 H 8.162264 9.020931 8.932690 7.958708 6.975385 36 H 6.258322 7.315372 7.290562 6.190823 4.903139 37 H 2.915104 4.250976 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624820 9.730532 9.738331 8.632227 7.368967 43 H 8.453579 9.654854 9.879102 8.944819 7.635878 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127854 5.620322 6.061155 0.000000 35 H 10.054888 8.139804 6.990124 4.186910 0.000000 36 H 8.604304 6.918887 4.896923 3.974030 5.129431 37 H 6.632314 9.730599 9.760256 5.052150 7.595446 38 H 4.580447 11.775509 11.294104 6.874489 8.503280 39 H 2.671844 14.059699 13.176118 9.046096 9.917000 40 H 2.673134 13.268596 11.201477 8.646793 8.143579 41 H 4.596565 10.791822 8.889443 6.311321 6.326961 42 H 11.039580 5.196828 2.577238 4.782186 6.219360 43 H 11.231943 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622514 2.247656 0.000000 39 H 8.319433 4.699712 2.453089 0.000000 40 H 6.500063 6.336050 4.949236 4.294402 0.000000 41 H 4.083724 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875053 10.707108 8.879280 43 H 3.185548 6.905733 8.517579 10.538198 9.360251 41 42 43 41 H 0.000000 42 H 6.531226 0.000000 43 H 6.982737 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987703131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2419 1970. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000850 0.000000114 -0.000000301 2 9 0.000000382 0.000001487 -0.000000261 3 9 0.000001013 -0.000000267 0.000000362 4 8 -0.000000486 -0.000000135 -0.000000128 5 1 -0.000000507 -0.000000124 -0.000000104 6 7 0.000000435 -0.000000484 0.000000257 7 7 -0.000000138 -0.000000396 0.000000038 8 7 0.000000160 -0.000000584 0.000000210 9 7 -0.000000153 -0.000000106 0.000000020 10 7 -0.000000102 -0.000000030 -0.000000091 11 6 0.000000015 -0.000000346 0.000000091 12 6 0.000000493 -0.000000669 0.000000315 13 6 0.000000090 -0.000000720 0.000000201 14 6 -0.000000051 -0.000000278 0.000000068 15 6 0.000000353 0.000000141 0.000000079 16 6 0.000000183 0.000000656 -0.000000097 17 6 0.000000510 0.000001002 -0.000000095 18 6 0.000001030 0.000000984 0.000000044 19 6 0.000001180 0.000000484 0.000000216 20 6 0.000000843 0.000000127 0.000000237 21 6 0.000000072 -0.000000232 0.000000053 22 6 -0.000000278 -0.000000095 -0.000000042 23 6 -0.000000907 0.000000222 -0.000000326 24 6 -0.000000508 0.000000047 -0.000000157 25 6 -0.000000436 0.000000038 -0.000000154 26 6 -0.000000781 0.000000168 -0.000000340 27 6 -0.000000743 0.000000068 -0.000000275 28 6 -0.000000267 -0.000000001 -0.000000105 29 6 0.000000148 -0.000000051 -0.000000023 30 6 0.000000012 -0.000000147 -0.000000016 31 6 -0.000000263 0.000000123 0.000000153 32 1 -0.000000178 -0.000000158 -0.000000020 33 1 0.000000842 -0.000000842 0.000000470 34 1 -0.000000193 0.000000695 -0.000000233 35 1 0.000001201 0.000001217 0.000000059 36 1 0.000000317 -0.000000484 0.000000220 37 1 -0.000001235 0.000000322 -0.000000449 38 1 -0.000001134 0.000000291 -0.000000408 39 1 -0.000001003 0.000000262 -0.000000343 40 1 0.000000432 -0.000000206 0.000000196 41 1 0.000000276 -0.000000216 0.000000141 42 1 0.000000423 -0.000000864 0.000000348 43 1 -0.000000197 -0.000001012 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000028 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= -9.09D-13 DEPred=-8.41D-12 R= 1.08D-01 Trust test= 1.08D-01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00260 0.00350 0.00708 0.01095 Eigenvalues --- 0.01293 0.01470 0.01585 0.01682 0.01816 Eigenvalues --- 0.01897 0.01912 0.01992 0.02093 0.02108 Eigenvalues --- 0.02121 0.02170 0.02173 0.02208 0.02216 Eigenvalues --- 0.02233 0.02236 0.02247 0.02302 0.02403 Eigenvalues --- 0.02508 0.02542 0.02582 0.02607 0.02668 Eigenvalues --- 0.02829 0.03851 0.04359 0.05151 0.05703 Eigenvalues --- 0.05844 0.05896 0.06597 0.06707 0.07463 Eigenvalues --- 0.08332 0.08522 0.09218 0.10466 0.12276 Eigenvalues --- 0.13126 0.13431 0.15783 0.15830 0.15990 Eigenvalues --- 0.15998 0.16001 0.16005 0.16021 0.16106 Eigenvalues --- 0.16692 0.17877 0.18684 0.19581 0.21055 Eigenvalues --- 0.21951 0.22456 0.22740 0.22875 0.23810 Eigenvalues --- 0.23882 0.24296 0.24314 0.24528 0.24993 Eigenvalues --- 0.25095 0.25519 0.25916 0.26679 0.28032 Eigenvalues --- 0.28769 0.29720 0.30775 0.31680 0.32532 Eigenvalues --- 0.33159 0.34106 0.34357 0.34998 0.35057 Eigenvalues --- 0.35295 0.35346 0.35409 0.35461 0.35480 Eigenvalues --- 0.35525 0.35571 0.35686 0.35742 0.35888 Eigenvalues --- 0.36018 0.36217 0.36721 0.40823 0.41551 Eigenvalues --- 0.42746 0.42895 0.45068 0.46051 0.46301 Eigenvalues --- 0.46845 0.47991 0.48492 0.49292 0.49594 Eigenvalues --- 0.49934 0.51333 0.51748 0.52630 0.53743 Eigenvalues --- 0.54634 0.56333 0.57264 0.58930 0.60469 Eigenvalues --- 0.64967 0.67524 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.20807230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94950 0.05050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.690164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295350 7.292383 2 9 0 -1.137266 7.903250 3.757326 3 9 0 3.818429 9.714446 3.897109 4 8 0 3.133875 5.686790 4.876767 5 1 0 3.390469 5.429204 3.965284 6 7 0 5.357704 7.367972 0.980746 7 7 0 4.538703 5.974596 2.543800 8 7 0 5.011183 7.105358 3.122096 9 7 0 2.005097 7.550191 8.468285 10 7 0 -0.404146 9.354706 15.459135 11 6 0 4.766634 6.183691 1.261126 12 6 0 5.489148 7.921440 2.171406 13 6 0 4.924869 7.275116 4.562743 14 6 0 3.516369 7.001188 5.052425 15 6 0 2.372890 8.051385 4.906464 16 6 0 1.033182 7.531595 4.539901 17 6 0 0.076965 8.365128 4.097083 18 6 0 0.271830 9.797720 4.214288 19 6 0 1.548545 10.216208 4.189059 20 6 0 2.585752 9.405060 4.366238 21 6 0 3.014527 7.630062 6.283709 22 6 0 2.263958 6.939213 7.351954 23 6 0 1.049627 5.495465 8.874054 24 6 0 1.314160 6.747663 9.348831 25 6 0 0.937958 7.291319 10.666855 26 6 0 0.268595 6.512033 11.616502 27 6 0 -0.078807 7.037736 12.848022 28 6 0 0.241605 8.363917 13.153342 29 6 0 0.910881 9.151715 12.213477 30 6 0 1.253487 8.616092 10.983784 31 6 0 -0.115833 8.912702 14.429333 32 1 0 4.496803 5.456319 0.509075 33 1 0 5.909602 8.892059 2.388616 34 1 0 0.829915 6.474731 4.644880 35 1 0 -0.578276 10.414991 4.498038 36 1 0 3.615467 8.436288 6.690828 37 1 0 0.527483 4.685067 9.359734 38 1 0 0.014648 5.481161 11.398162 39 1 0 -0.597123 6.426412 13.577585 40 1 0 1.158952 10.179846 12.450717 41 1 0 1.771767 9.219599 10.249477 42 1 0 5.255209 8.280382 4.805180 43 1 0 5.586404 6.550830 5.045180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220722 0.000000 3 F 5.967673 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741707 5.163771 4.307099 0.981322 0.000000 6 N 7.591470 7.083823 4.047281 4.790697 4.066486 7 N 5.582217 6.116288 4.041871 2.738451 1.906965 8 N 5.633755 6.232461 2.971641 2.935216 2.479350 9 N 2.563262 5.673820 5.372879 4.200643 5.166707 10 N 9.355936 11.814252 12.314220 11.745540 12.724672 11 C 6.831496 6.636559 4.507076 3.998208 3.126588 12 C 6.899403 6.813577 2.997369 4.226104 3.719368 13 C 4.677095 6.147579 2.760002 2.414343 2.473608 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709885 3.696438 2.423665 2.484208 2.965994 16 C 3.605578 2.336963 3.596613 2.815971 3.210457 17 C 4.713306 1.342804 3.982361 4.138369 4.429032 18 C 5.633786 2.404866 3.561727 5.052714 5.373253 19 C 5.819256 3.570679 2.342941 4.847870 5.134021 20 C 5.125001 4.060427 1.354730 3.792969 4.076244 21 C 2.870410 4.867713 3.269063 2.402089 3.218727 22 C 1.744267 5.041730 4.696196 2.907209 3.875395 23 C 1.715764 6.063071 7.087739 4.512094 5.438745 24 C 2.544561 6.213679 6.692865 4.943295 5.918781 25 C 3.990885 7.240346 7.745845 6.397005 7.375183 26 C 4.709671 8.104232 9.079967 7.369863 8.334251 27 C 6.083392 9.192943 10.122849 8.699843 9.670898 28 C 6.771022 9.507819 10.014762 9.167002 10.146344 29 C 6.299686 8.789770 8.827937 8.412770 9.382863 30 C 4.983863 7.644968 7.616185 7.029389 7.998893 31 C 8.201207 10.768196 11.271599 10.593328 11.572606 32 H 7.345231 6.948477 5.483668 4.581204 3.629063 33 H 7.405473 7.246341 2.706451 4.916229 4.563254 34 H 3.021466 2.588092 4.470585 2.445987 2.848054 35 H 6.255867 2.677679 4.492537 6.023237 6.394751 36 H 3.736157 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281451 6.152277 38 H 4.435975 8.097889 9.415692 7.231905 8.163733 39 H 6.781259 9.945366 11.136422 9.495873 10.454264 40 H 7.123351 9.275266 8.969595 9.025108 9.977517 41 H 4.914456 7.234865 6.692255 6.572829 7.515209 42 H 5.277487 6.488757 2.223842 3.351403 3.508832 43 H 4.675127 6.978205 3.801615 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708908 14.235968 13.659718 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606468 13 C 3.609248 2.432408 1.453180 4.884056 12.306683 14 C 4.483705 2.896939 2.443663 3.775375 11.367018 15 C 4.978698 3.819160 3.322579 3.615666 10.989515 16 C 5.603200 4.324043 4.244566 4.046871 11.163303 17 C 6.212252 5.294756 5.184990 4.846568 11.415208 18 C 6.498122 5.967664 5.559061 5.113912 11.273855 19 C 5.737196 5.444190 4.775528 5.062397 11.470388 20 C 4.826490 4.347802 3.566404 4.539217 11.488882 21 C 5.803498 4.364699 3.775943 2.407842 9.942343 22 C 7.095590 5.405858 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250390 1.377245 6.861856 25 C 10.647100 8.982380 8.576079 2.457541 5.387464 26 C 11.821632 10.041742 9.746749 3.742256 4.826925 27 C 13.057448 11.341458 10.977532 4.877228 3.506010 28 C 13.241544 11.693430 11.178495 5.071667 2.591397 29 C 12.211888 10.805454 10.181024 4.217659 3.507820 30 C 10.884079 9.434166 8.843570 2.833513 4.829293 31 C 14.601722 13.098208 12.546170 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208671 33 H 2.146982 3.227234 2.130130 7.349024 14.522945 34 H 5.892761 4.291827 4.494392 4.141992 11.259009 35 H 7.542647 7.051215 6.639950 5.535680 11.013636 36 H 6.064795 4.910208 4.056507 2.556915 9.689375 37 H 10.036756 8.013098 8.054161 3.344692 7.737969 38 H 11.858789 9.955415 9.802890 4.102067 5.627721 39 H 13.965202 12.178886 11.884078 5.842890 3.486026 40 H 12.533810 11.280685 10.550608 4.846732 3.489227 41 H 10.109245 8.807011 8.109463 2.452348 5.647423 42 H 3.933103 3.308152 2.067124 4.951237 12.111533 43 H 4.152066 2.772477 2.082459 5.053923 12.336890 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744131 4.148312 2.689486 1.559411 0.000000 16 C 5.148385 5.061362 3.900197 2.590412 1.483027 17 C 5.898670 5.761667 4.990705 3.821323 2.454547 18 C 6.479632 5.908824 5.304312 4.364642 2.818376 19 C 5.932123 4.986505 4.493243 3.867051 2.425010 20 C 4.977468 3.930410 3.169660 2.667490 1.472953 21 C 5.512549 4.808293 2.595595 1.470846 1.576710 22 C 6.628150 6.180995 3.869493 2.619200 2.688720 23 C 8.499791 8.397629 6.063997 4.791332 4.901583 24 C 8.811845 8.385923 6.018477 4.834574 4.749234 25 C 10.215347 9.658314 7.290809 6.184998 5.984884 26 C 11.294864 10.883494 8.486383 7.339920 7.198769 27 C 12.588242 12.073656 9.681889 8.584752 8.372971 28 C 12.909456 12.179302 9.844635 8.843414 8.523558 29 C 11.984572 11.104831 8.841236 7.917954 7.532638 30 C 10.620209 9.802110 7.517116 6.550540 6.205302 31 C 14.306909 13.514998 11.199998 10.235877 9.880316 32 H 1.080490 3.134472 4.463574 4.897948 5.530136 33 H 3.148471 1.079844 2.882886 4.049547 4.422061 34 H 5.199254 5.469871 4.173250 2.767722 2.221494 35 H 7.546493 6.960219 6.336214 5.359805 3.803002 36 H 5.990079 4.919444 2.755286 2.180298 2.208191 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217594 11.002643 8.605318 7.405466 7.369498 39 H 13.435920 13.014558 10.605662 9.483119 9.308590 40 H 12.417390 11.380476 9.210848 8.390233 7.932197 41 H 9.948689 8.986621 6.786900 5.913910 5.502168 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185374 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172572 4.688772 4.610251 3.885673 23 C 4.788629 5.656897 6.389662 6.669596 6.161576 24 C 4.880503 5.632735 6.062412 6.221655 5.788345 25 C 6.132403 6.712397 6.954236 7.133697 6.846963 26 C 7.190437 7.746763 8.098674 8.397981 8.142798 27 C 8.396743 8.852410 9.070933 9.366354 9.200259 28 C 8.689691 9.057756 9.053364 9.246483 9.153808 29 C 7.843693 8.196949 8.050635 8.119793 8.027984 30 C 6.538218 6.990982 6.941611 6.986824 6.796272 31 C 10.051296 10.348545 10.260637 10.456217 10.431052 32 H 5.705348 6.392960 7.101180 6.700079 5.841436 33 H 5.500761 6.100506 5.994812 4.900387 3.901556 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230314 7.850281 8.384919 8.760404 8.453137 39 H 9.249814 9.700151 9.989601 10.349438 10.190778 40 H 8.343265 8.616676 8.292875 8.270919 8.245900 41 H 5.999510 6.438511 6.245601 6.145870 5.942177 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345762 7.349120 9.047509 9.483569 10.918475 33 H 5.014563 6.460577 8.787327 8.611685 9.788200 34 H 2.965313 3.098463 4.346624 4.736681 6.078048 35 H 4.883921 5.320165 6.782427 6.368736 7.078884 36 H 1.084839 2.122475 4.471962 3.900314 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206920 7.346845 43 H 3.051761 4.063335 6.029628 6.067308 7.332094 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654242 12.787017 11.411520 33 H 11.074266 12.194209 12.177210 11.026446 9.779186 34 H 6.994282 8.272502 8.735506 8.028478 6.704218 35 H 8.162279 9.020950 8.932715 7.958734 6.975406 36 H 6.258320 7.315370 7.290560 6.190821 4.903137 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624818 9.730529 9.738327 8.632222 7.368964 43 H 8.453571 9.654845 9.879091 8.944808 7.635869 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464217 4.163290 0.000000 34 H 10.127865 5.620330 6.061141 0.000000 35 H 10.054916 8.139820 6.990103 4.186910 0.000000 36 H 8.604302 6.918890 4.896919 3.974030 5.129432 37 H 6.632314 9.730596 9.760251 5.052149 7.595447 38 H 4.580447 11.775507 11.294098 6.874494 8.503290 39 H 2.671844 14.059698 13.176112 9.046104 9.917020 40 H 2.673134 13.268601 11.201471 8.646805 8.143608 41 H 4.596565 10.791827 8.889437 6.311330 6.326982 42 H 11.039576 5.196829 2.577239 4.782186 6.219360 43 H 11.231930 4.791810 3.555720 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622512 2.247655 0.000000 39 H 8.319431 4.699711 2.453089 0.000000 40 H 6.500060 6.336050 4.949236 4.294402 0.000000 41 H 4.083722 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484762 8.875051 10.707105 8.879275 43 H 3.185546 6.905732 8.517573 10.538189 9.360239 41 42 43 41 H 0.000000 42 H 6.531222 0.000000 43 H 6.982728 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984365964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000013 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000904 0.000000086 -0.000000274 2 9 0.000000271 0.000001429 -0.000000281 3 9 0.000000899 -0.000000286 0.000000406 4 8 -0.000000454 -0.000000179 -0.000000201 5 1 -0.000000535 -0.000000067 0.000000002 6 7 0.000000525 -0.000000482 0.000000188 7 7 -0.000000286 -0.000000329 0.000000080 8 7 0.000000149 -0.000000618 0.000000024 9 7 -0.000000214 -0.000000115 0.000000062 10 7 -0.000000110 -0.000000048 -0.000000191 11 6 -0.000000039 -0.000000317 0.000000108 12 6 0.000000582 -0.000000731 0.000000490 13 6 0.000000099 -0.000000725 0.000000279 14 6 -0.000000004 -0.000000292 -0.000000009 15 6 0.000000335 0.000000191 0.000000022 16 6 0.000000229 0.000000631 -0.000000091 17 6 0.000000591 0.000001065 -0.000000079 18 6 0.000001050 0.000000962 0.000000066 19 6 0.000001270 0.000000460 0.000000221 20 6 0.000000861 0.000000168 0.000000173 21 6 0.000000070 -0.000000222 0.000000094 22 6 -0.000000203 -0.000000111 -0.000000064 23 6 -0.000000835 0.000000235 -0.000000272 24 6 -0.000000517 0.000000052 -0.000000201 25 6 -0.000000409 0.000000071 -0.000000122 26 6 -0.000000748 0.000000187 -0.000000323 27 6 -0.000000708 0.000000223 -0.000000205 28 6 -0.000000306 0.000000001 -0.000000046 29 6 0.000000055 -0.000000082 0.000000113 30 6 -0.000000021 -0.000000216 -0.000000014 31 6 -0.000000197 0.000000050 -0.000000001 32 1 -0.000000213 -0.000000139 -0.000000039 33 1 0.000000856 -0.000000869 0.000000455 34 1 -0.000000201 0.000000689 -0.000000249 35 1 0.000001180 0.000001245 0.000000080 36 1 0.000000314 -0.000000472 0.000000215 37 1 -0.000001233 0.000000310 -0.000000473 38 1 -0.000001129 0.000000280 -0.000000401 39 1 -0.000000985 0.000000277 -0.000000371 40 1 0.000000404 -0.000000233 0.000000172 41 1 0.000000273 -0.000000198 0.000000133 42 1 0.000000417 -0.000000867 0.000000338 43 1 -0.000000175 -0.000001012 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000485 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 0.000000047 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -3.18D-11 DEPred=-3.69D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00244 0.00312 0.00716 0.01087 Eigenvalues --- 0.01283 0.01471 0.01590 0.01640 0.01816 Eigenvalues --- 0.01903 0.01911 0.01991 0.02096 0.02109 Eigenvalues --- 0.02122 0.02169 0.02174 0.02208 0.02212 Eigenvalues --- 0.02233 0.02239 0.02251 0.02301 0.02397 Eigenvalues --- 0.02503 0.02544 0.02569 0.02605 0.02682 Eigenvalues --- 0.02843 0.03815 0.04433 0.05175 0.05699 Eigenvalues --- 0.05838 0.05896 0.06556 0.06713 0.07461 Eigenvalues --- 0.08181 0.08460 0.09242 0.10410 0.12019 Eigenvalues --- 0.12959 0.14160 0.15669 0.15847 0.15989 Eigenvalues --- 0.15999 0.16001 0.16005 0.16026 0.16117 Eigenvalues --- 0.16687 0.17882 0.18722 0.19667 0.21001 Eigenvalues --- 0.21839 0.22388 0.22832 0.22871 0.23806 Eigenvalues --- 0.23907 0.24265 0.24323 0.24514 0.24994 Eigenvalues --- 0.25194 0.25755 0.26005 0.26664 0.27821 Eigenvalues --- 0.29097 0.29762 0.30610 0.31715 0.32562 Eigenvalues --- 0.33133 0.34146 0.34369 0.34991 0.35062 Eigenvalues --- 0.35313 0.35340 0.35414 0.35444 0.35479 Eigenvalues --- 0.35498 0.35565 0.35637 0.35732 0.35883 Eigenvalues --- 0.36016 0.36230 0.36630 0.40762 0.41078 Eigenvalues --- 0.42597 0.42783 0.44357 0.46051 0.46304 Eigenvalues --- 0.46897 0.48041 0.48498 0.49032 0.49721 Eigenvalues --- 0.50161 0.51318 0.51721 0.52596 0.53358 Eigenvalues --- 0.54518 0.56349 0.56889 0.58925 0.60268 Eigenvalues --- 0.64937 0.67248 1.32503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.72408113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17115611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.715663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683781 5.295336 7.292394 2 9 0 -1.137262 7.903287 3.757365 3 9 0 3.818451 9.714433 3.897110 4 8 0 3.133865 5.686782 4.876761 5 1 0 3.390435 5.429207 3.965267 6 7 0 5.357709 7.367974 0.980736 7 7 0 4.538643 5.974615 2.543772 8 7 0 5.011173 7.105348 3.122083 9 7 0 2.005109 7.550182 8.468289 10 7 0 -0.404207 9.354728 15.459105 11 6 0 4.766585 6.183716 1.261101 12 6 0 5.489177 7.921421 2.171404 13 6 0 4.924873 7.275092 4.562733 14 6 0 3.516373 7.001175 5.052423 15 6 0 2.372903 8.051386 4.906478 16 6 0 1.033187 7.531609 4.539924 17 6 0 0.076976 8.365152 4.097113 18 6 0 0.271856 9.797743 4.214317 19 6 0 1.548575 10.216217 4.189080 20 6 0 2.585776 9.405059 4.366250 21 6 0 3.014547 7.630049 6.283714 22 6 0 2.263976 6.939201 7.351960 23 6 0 1.049650 5.495453 8.874063 24 6 0 1.314175 6.747654 9.348836 25 6 0 0.937963 7.291314 10.666855 26 6 0 0.268655 6.512010 11.616526 27 6 0 -0.078763 7.037718 12.848039 28 6 0 0.241577 8.363924 13.153328 29 6 0 0.910799 9.151741 12.213439 30 6 0 1.253421 8.616111 10.983753 31 6 0 -0.115879 8.912716 14.429310 32 1 0 4.496721 5.456367 0.509040 33 1 0 5.909676 8.892018 2.388626 34 1 0 0.829910 6.474748 4.644906 35 1 0 -0.578242 10.415022 4.498073 36 1 0 3.615499 8.436265 6.690834 37 1 0 0.527503 4.685056 9.359743 38 1 0 0.014768 5.481118 11.398212 39 1 0 -0.597035 6.426380 13.577620 40 1 0 1.158813 10.179890 12.450655 41 1 0 1.771659 9.219633 10.249428 42 1 0 5.255226 8.280352 4.805177 43 1 0 5.586402 6.550794 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220740 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844513 4.940493 4.201231 0.000000 5 H 3.741705 5.163753 4.307088 0.981322 0.000000 6 N 7.591481 7.083847 4.047273 4.790709 4.066498 7 N 5.582210 6.116248 4.041836 2.738446 1.906962 8 N 5.633753 6.232459 2.971628 2.935219 2.479355 9 N 2.563262 5.673798 5.372882 4.200645 5.166707 10 N 9.355936 11.814177 12.314218 11.745543 12.724674 11 C 6.831499 6.636541 4.507046 3.998214 3.126594 12 C 6.899412 6.813611 2.997379 4.226116 3.719381 13 C 4.677088 6.147579 2.760001 2.414342 2.473612 14 C 3.359427 4.913991 2.964416 1.380145 1.915425 15 C 3.709891 3.696438 2.423666 2.484209 2.965986 16 C 3.605590 2.336963 3.596613 2.815971 3.210443 17 C 4.713323 1.342804 3.982360 4.138368 4.429015 18 C 5.633805 2.404866 3.561727 5.052714 5.373236 19 C 5.819270 3.570678 2.342941 4.847868 5.134005 20 C 5.125010 4.060428 1.354729 3.792968 4.076232 21 C 2.870410 4.867712 3.269066 2.402091 3.218725 22 C 1.744267 5.041725 4.696199 2.907210 3.875394 23 C 1.715764 6.063073 7.087743 4.512093 5.438744 24 C 2.544561 6.213661 6.692868 4.943296 5.918781 25 C 3.990885 7.240312 7.745847 6.397007 7.375184 26 C 4.709670 8.104238 9.079974 7.369861 8.334250 27 C 6.083391 9.192931 10.122855 8.699843 9.670898 28 C 6.771021 9.507760 10.014762 9.167004 10.146345 29 C 6.299686 8.789674 8.827932 8.412776 9.382866 30 C 4.983863 7.644879 7.616180 7.029395 7.998896 31 C 8.201207 10.768128 11.271598 10.593332 11.572608 32 H 7.345233 6.948439 5.483630 4.581206 3.629065 33 H 7.405487 7.246404 2.706494 4.916246 4.563270 34 H 3.021473 2.588092 4.470586 2.445988 2.848044 35 H 6.255890 2.677679 4.492537 6.023238 6.394735 36 H 3.736153 5.610530 3.078928 3.329037 4.064698 37 H 2.446090 6.671964 8.121904 5.281450 6.152277 38 H 4.435974 8.097939 9.415704 7.231900 8.163730 39 H 6.781258 9.945377 11.136430 9.495872 10.454263 40 H 7.123350 9.275138 8.969585 9.025116 9.977521 41 H 4.914456 7.234741 6.692244 6.572837 7.515214 42 H 5.277479 6.488759 2.223847 3.351403 3.508835 43 H 4.675114 6.978203 3.801615 2.605727 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205886 6.633333 6.149489 0.000000 10 N 15.708916 14.235968 13.659728 7.611354 0.000000 11 C 1.352959 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206060 14.606483 13 C 3.609248 2.432410 1.453181 4.884061 12.306702 14 C 4.483714 2.896928 2.443664 3.775376 11.367022 15 C 4.978711 3.819134 3.322577 3.615657 10.989494 16 C 5.603221 4.324012 4.244566 4.046854 11.163260 17 C 6.212271 5.294716 5.184987 4.846550 11.415150 18 C 6.498132 5.967621 5.559055 5.113900 11.273801 19 C 5.737200 5.444147 4.775518 5.062390 11.470353 20 C 4.826493 4.347766 3.566395 4.539213 11.488863 21 C 5.803504 4.364688 3.775942 2.407843 9.942344 22 C 7.095598 5.405850 5.046440 1.298653 8.870162 23 C 9.185331 7.243981 7.167336 2.302057 7.769844 24 C 9.314508 7.569920 7.250393 1.377246 6.861855 25 C 10.647109 8.982376 8.576083 2.457541 5.387463 26 C 11.821639 10.041736 9.746747 3.742255 4.826925 27 C 13.057456 11.341452 10.977533 4.877228 3.506011 28 C 13.241552 11.693428 11.178503 5.071667 2.591397 29 C 12.211897 10.805454 10.181038 4.217660 3.507819 30 C 10.884088 9.434165 8.843583 2.833514 4.829292 31 C 14.601730 13.098207 12.546180 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598943 16.208663 33 H 2.146982 3.227234 2.130130 7.349044 14.522969 34 H 5.892789 4.291807 4.494398 4.141969 11.258962 35 H 7.542657 7.051172 6.639943 5.535668 11.013571 36 H 6.064797 4.910198 4.056505 2.556920 9.689385 37 H 10.036767 8.013094 8.054162 3.344692 7.737967 38 H 11.858796 9.955405 9.802882 4.102065 5.627722 39 H 13.965209 12.178879 11.884076 5.842890 3.486027 40 H 12.533820 11.280688 10.550628 4.846733 3.489226 41 H 10.109255 8.807013 8.109482 2.452350 5.647423 42 H 3.933101 3.308151 2.067124 4.951242 12.111551 43 H 4.152061 2.772493 2.082460 5.053934 12.336925 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074971 3.610966 1.516145 0.000000 15 C 4.744120 4.148335 2.689487 1.559412 0.000000 16 C 5.148374 5.061392 3.900197 2.590411 1.483027 17 C 5.898649 5.761699 4.990705 3.821322 2.454547 18 C 6.479603 5.908851 5.304312 4.364643 2.818377 19 C 5.932092 4.986527 4.493241 3.867051 2.425009 20 C 4.977442 3.930429 3.169659 2.667490 1.472953 21 C 5.512545 4.808304 2.595595 1.470846 1.576709 22 C 6.628150 6.181006 3.869493 2.619200 2.688717 23 C 8.499794 8.397640 6.063995 4.791331 4.901584 24 C 8.811845 8.385934 6.018480 4.834575 4.749228 25 C 10.215347 9.658326 7.290817 6.185000 5.984873 26 C 11.294864 10.883502 8.486380 7.339918 7.198769 27 C 12.588242 12.073666 9.681890 8.584751 8.372967 28 C 12.909456 12.179317 9.844649 8.843417 8.523541 29 C 11.984571 11.104850 8.841261 7.917960 7.532609 30 C 10.620209 9.802128 7.517140 6.550545 6.205274 31 C 14.306908 13.515013 11.200015 10.235881 9.880297 32 H 1.080490 3.134472 4.463575 4.897943 5.530116 33 H 3.148471 1.079844 2.882885 4.049567 4.422103 34 H 5.199255 5.469904 4.173251 2.767722 2.221494 35 H 7.546463 6.960245 6.336214 5.359807 3.803003 36 H 5.990073 4.919449 2.755285 2.180298 2.208190 37 H 9.263034 9.314746 7.004032 5.731559 5.879562 38 H 11.217594 11.002646 8.605303 7.405460 7.369511 39 H 13.435920 13.014565 10.605658 9.483117 9.308592 40 H 12.417389 11.380498 9.210883 8.390241 7.932159 41 H 9.948688 8.986644 6.786935 5.913919 5.502128 42 H 4.146701 2.668393 1.085569 2.172794 2.893177 43 H 3.889208 3.185363 1.093144 2.118470 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328590 0.000000 21 C 2.641265 3.735093 4.062469 3.636596 2.647862 22 C 3.126233 4.172569 4.688774 4.610253 3.885675 23 C 4.788628 5.656900 6.389671 6.669603 6.161581 24 C 4.880489 5.632722 6.062405 6.221652 5.788344 25 C 6.132380 6.712371 6.954217 7.133685 6.846957 26 C 7.190437 7.746770 8.098688 8.397993 8.142805 27 C 8.396733 8.852403 9.070933 9.366357 9.200261 28 C 8.689655 9.057710 9.053324 9.246457 9.153795 29 C 7.843636 8.196873 8.050560 8.119741 8.027956 30 C 6.538163 6.990909 6.941541 6.986776 6.796245 31 C 10.051257 10.348493 10.260590 10.456186 10.431036 32 H 5.705324 6.392922 7.101134 6.700032 5.841400 33 H 5.500812 6.100565 5.994872 4.900443 3.901604 34 H 1.081341 2.107277 3.396929 3.837036 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387892 4.377980 3.701240 2.720769 37 H 5.620431 6.437497 7.258122 7.640163 7.172858 38 H 7.230339 7.850323 8.384968 8.760440 8.453158 39 H 9.249817 9.700162 9.989620 10.349454 10.190788 40 H 8.343191 8.616572 8.292768 8.270844 8.245859 41 H 5.999433 6.438406 6.245494 6.145792 5.942133 42 H 4.296113 5.227123 5.242668 4.226868 2.929776 43 H 4.684979 5.877454 6.283103 5.520167 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861982 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409578 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419472 30 C 5.115100 4.125915 3.772376 2.483501 1.398223 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345754 7.349115 9.047510 9.483565 10.918470 33 H 5.014583 6.460596 8.787343 8.611704 9.788220 34 H 2.965308 3.098451 4.346616 4.736660 6.078019 35 H 4.883925 5.320169 6.782439 6.368731 7.078863 36 H 1.084839 2.122475 4.471962 3.900317 4.928372 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035151 2.670400 2.141894 42 H 2.762175 4.151188 6.480615 6.206922 7.346851 43 H 3.051762 4.063337 6.029624 6.067315 7.332109 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781516 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384346 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254682 13.654235 12.787008 11.411511 33 H 11.074280 12.194225 12.177233 11.026475 9.779215 34 H 6.994274 8.272484 8.735465 8.028419 6.704161 35 H 8.162298 9.020953 8.932667 7.958643 6.975322 36 H 6.258319 7.315372 7.290569 6.190837 4.903153 37 H 2.915103 4.250974 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624813 9.730529 9.738341 8.632248 7.368988 43 H 8.453567 9.654850 9.879119 8.944855 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066398 0.000000 33 H 13.464242 4.163290 0.000000 34 H 10.127821 5.620320 6.061189 0.000000 35 H 10.054858 8.139772 6.990163 4.186909 0.000000 36 H 8.604313 6.918882 4.896933 3.974026 5.129439 37 H 6.632312 9.730599 9.760266 5.052142 7.595461 38 H 4.580447 11.775507 11.294105 6.874510 8.503352 39 H 2.671844 14.059697 13.176124 9.046098 9.917046 40 H 2.673134 13.268589 11.201506 8.646732 8.143477 41 H 4.596565 10.791816 8.889472 6.311256 6.326854 42 H 11.039592 5.196827 2.577238 4.782188 6.219363 43 H 11.231963 4.791821 3.555700 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247657 0.000000 39 H 8.319430 4.699711 2.453089 0.000000 40 H 6.500082 6.336047 4.949236 4.294403 0.000000 41 H 4.083748 4.785588 4.287525 4.948721 2.478523 42 H 2.503741 7.484758 8.875033 10.707098 8.879312 43 H 3.185547 6.905728 8.517546 10.538182 9.360302 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982792 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186521 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991154234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000007 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2577 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3123 2940. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000886 -0.000000025 -0.000000214 2 9 0.000000234 0.000001375 -0.000000300 3 9 0.000001004 -0.000000316 0.000000398 4 8 -0.000000477 -0.000000350 -0.000000573 5 1 -0.000000620 -0.000000043 0.000000301 6 7 0.000000462 -0.000000422 -0.000000161 7 7 -0.000000001 -0.000000287 -0.000000107 8 7 0.000000246 -0.000000512 0.000000260 9 7 -0.000000161 -0.000000114 0.000000015 10 7 -0.000000055 -0.000000162 -0.000000200 11 6 -0.000000189 -0.000000668 0.000000340 12 6 0.000000385 -0.000000726 0.000000688 13 6 -0.000000050 -0.000000778 0.000000135 14 6 0.000000074 0.000000383 0.000000036 15 6 0.000000323 -0.000000373 -0.000000285 16 6 -0.000000037 0.000000897 -0.000000093 17 6 0.000000771 0.000001050 -0.000000031 18 6 0.000000962 0.000000812 0.000000151 19 6 0.000001059 0.000000936 0.000000047 20 6 0.000001059 -0.000000057 0.000000429 21 6 0.000000110 -0.000000460 0.000000416 22 6 -0.000000240 0.000000005 -0.000000159 23 6 -0.000000882 0.000000314 -0.000000533 24 6 -0.000000465 0.000000088 -0.000000070 25 6 -0.000000428 0.000000166 -0.000000121 26 6 -0.000000706 0.000000152 -0.000000494 27 6 -0.000000778 0.000000328 -0.000000011 28 6 -0.000000333 -0.000000154 0.000000005 29 6 0.000000087 0.000000109 0.000000226 30 6 -0.000000067 -0.000000394 -0.000000070 31 6 -0.000000230 0.000000228 -0.000000037 32 1 -0.000000138 -0.000000135 -0.000000055 33 1 0.000000861 -0.000000750 0.000000539 34 1 -0.000000145 0.000000679 -0.000000294 35 1 0.000001280 0.000001201 0.000000067 36 1 0.000000321 -0.000000420 0.000000163 37 1 -0.000001237 0.000000262 -0.000000449 38 1 -0.000001152 0.000000271 -0.000000399 39 1 -0.000000980 0.000000283 -0.000000389 40 1 0.000000435 -0.000000298 0.000000183 41 1 0.000000327 -0.000000188 0.000000107 42 1 0.000000394 -0.000000853 0.000000382 43 1 -0.000000135 -0.000001053 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000090 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= -3.64D-12 DEPred=-2.72D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00272 0.00337 0.00706 0.01101 Eigenvalues --- 0.01322 0.01473 0.01587 0.01655 0.01817 Eigenvalues --- 0.01903 0.01915 0.01988 0.02100 0.02109 Eigenvalues --- 0.02122 0.02170 0.02174 0.02209 0.02214 Eigenvalues --- 0.02233 0.02241 0.02250 0.02315 0.02402 Eigenvalues --- 0.02511 0.02544 0.02582 0.02610 0.02681 Eigenvalues --- 0.02841 0.03838 0.04415 0.05205 0.05697 Eigenvalues --- 0.05841 0.05891 0.06583 0.06707 0.07470 Eigenvalues --- 0.08285 0.08511 0.09233 0.10479 0.12112 Eigenvalues --- 0.13144 0.13620 0.15753 0.15839 0.15991 Eigenvalues --- 0.15998 0.16001 0.16005 0.16023 0.16107 Eigenvalues --- 0.16688 0.17878 0.18725 0.19645 0.21046 Eigenvalues --- 0.21935 0.22486 0.22684 0.22890 0.23824 Eigenvalues --- 0.23889 0.24302 0.24314 0.24529 0.24995 Eigenvalues --- 0.25160 0.25610 0.25937 0.26742 0.28006 Eigenvalues --- 0.28849 0.29724 0.30746 0.31701 0.32527 Eigenvalues --- 0.33143 0.34124 0.34363 0.34997 0.35062 Eigenvalues --- 0.35295 0.35348 0.35408 0.35462 0.35478 Eigenvalues --- 0.35523 0.35568 0.35677 0.35735 0.35891 Eigenvalues --- 0.36018 0.36231 0.36707 0.40877 0.41509 Eigenvalues --- 0.42730 0.42873 0.44801 0.46052 0.46308 Eigenvalues --- 0.46843 0.47999 0.48483 0.49250 0.49612 Eigenvalues --- 0.49990 0.51358 0.51740 0.52657 0.53678 Eigenvalues --- 0.54595 0.56346 0.57219 0.58987 0.60400 Eigenvalues --- 0.64933 0.67445 1.31289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.46347123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54477 0.45523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 -0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000021 0.000004 NO Predicted change in Energy=-2.181113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683769 5.295341 7.292389 2 9 0 -1.137263 7.903272 3.757349 3 9 0 3.818442 9.714439 3.897114 4 8 0 3.133871 5.686785 4.876764 5 1 0 3.390451 5.429204 3.965275 6 7 0 5.357702 7.367975 0.980739 7 7 0 4.538672 5.974606 2.543783 8 7 0 5.011177 7.105353 3.122088 9 7 0 2.005106 7.550184 8.468287 10 7 0 -0.404183 9.354720 15.459116 11 6 0 4.766606 6.183705 1.261111 12 6 0 5.489160 7.921432 2.171404 13 6 0 4.924872 7.275102 4.562737 14 6 0 3.516373 7.001180 5.052424 15 6 0 2.372899 8.051384 4.906471 16 6 0 1.033186 7.531602 4.539913 17 6 0 0.076972 8.365142 4.097102 18 6 0 0.271846 9.797732 4.214310 19 6 0 1.548563 10.216214 4.189076 20 6 0 2.585767 9.405059 4.366248 21 6 0 3.014540 7.630053 6.283712 22 6 0 2.263969 6.939205 7.351957 23 6 0 1.049639 5.495458 8.874058 24 6 0 1.314170 6.747657 9.348834 25 6 0 0.937961 7.291316 10.666854 26 6 0 0.268629 6.512020 11.616515 27 6 0 -0.078782 7.037727 12.848031 28 6 0 0.241589 8.363923 13.153332 29 6 0 0.910834 9.151731 12.213453 30 6 0 1.253450 8.616103 10.983765 31 6 0 -0.115861 8.912713 14.429318 32 1 0 4.496758 5.456346 0.509055 33 1 0 5.909635 8.892040 2.388621 34 1 0 0.829914 6.474739 4.644890 35 1 0 -0.578255 10.415007 4.498066 36 1 0 3.615485 8.436274 6.690832 37 1 0 0.527491 4.685061 9.359738 38 1 0 0.014716 5.481137 11.398191 39 1 0 -0.597075 6.426396 13.577604 40 1 0 1.158873 10.179872 12.450680 41 1 0 1.771707 9.219618 10.249448 42 1 0 5.255220 8.280364 4.805178 43 1 0 5.586405 6.550808 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201232 0.000000 5 H 3.741706 5.163763 4.307095 0.981322 0.000000 6 N 7.591476 7.083832 4.047278 4.790703 4.066493 7 N 5.582215 6.116268 4.041855 2.738449 1.906964 8 N 5.633755 6.232459 2.971635 2.935217 2.479353 9 N 2.563262 5.673807 5.372878 4.200644 5.166707 10 N 9.355936 11.814205 12.314213 11.745542 12.724673 11 C 6.831499 6.636549 4.507062 3.998211 3.126592 12 C 6.899408 6.813592 2.997374 4.226110 3.719375 13 C 4.677093 6.147579 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965989 16 C 3.605585 2.336963 3.596613 2.815971 3.210449 17 C 4.713314 1.342805 3.982361 4.138369 4.429024 18 C 5.633793 2.404866 3.561727 5.052714 5.373245 19 C 5.819262 3.570679 2.342941 4.847870 5.134014 20 C 5.125005 4.060428 1.354729 3.792968 4.076239 21 C 2.870411 4.867712 3.269063 2.402090 3.218725 22 C 1.744267 5.041727 4.696196 2.907209 3.875394 23 C 1.715764 6.063070 7.087739 4.512094 5.438744 24 C 2.544561 6.213668 6.692864 4.943296 5.918781 25 C 3.990885 7.240325 7.745843 6.397006 7.375183 26 C 4.709671 8.104234 9.079968 7.369862 8.334251 27 C 6.083392 9.192934 10.122848 8.699844 9.670898 28 C 6.771022 9.507783 10.014757 9.167003 10.146344 29 C 6.299686 8.789713 8.827929 8.412773 9.382865 30 C 4.983863 7.644915 7.616177 7.029392 7.998894 31 C 8.201207 10.768154 11.271593 10.593330 11.572607 32 H 7.345233 6.948458 5.483651 4.581206 3.629065 33 H 7.405479 7.246368 2.706470 4.916237 4.563262 34 H 3.021472 2.588092 4.470585 2.445987 2.848047 35 H 6.255875 2.677679 4.492537 6.023237 6.394743 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671960 8.121900 5.281451 6.152277 38 H 4.435975 8.097917 9.415696 7.231903 8.163732 39 H 6.781259 9.945370 11.136423 9.495873 10.454264 40 H 7.123350 9.275190 8.969583 9.025112 9.977518 41 H 4.914456 7.234792 6.692243 6.572833 7.515211 42 H 5.277484 6.488758 2.223844 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605728 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708910 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206053 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483709 2.896934 2.443663 3.775375 11.367020 15 C 4.978702 3.819146 3.322576 3.615661 10.989503 16 C 5.603207 4.324026 4.244565 4.046863 11.163278 17 C 6.212259 5.294736 5.184988 4.846557 11.415171 18 C 6.498125 5.967643 5.559057 5.113901 11.273816 19 C 5.737197 5.444170 4.775523 5.062390 11.470361 20 C 4.826490 4.347784 3.566399 4.539213 11.488866 21 C 5.803500 4.364694 3.775942 2.407843 9.942343 22 C 7.095593 5.405854 5.046439 1.298653 8.870162 23 C 9.185326 7.243985 7.167336 2.302057 7.769845 24 C 9.314503 7.569923 7.250392 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821635 10.041740 9.746748 3.742255 4.826925 27 C 13.057451 11.341456 10.977533 4.877228 3.506010 28 C 13.241547 11.693429 11.178499 5.071667 2.591397 29 C 12.211891 10.805455 10.181032 4.217659 3.507820 30 C 10.884082 9.434166 8.843577 2.833513 4.829292 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349032 14.522955 34 H 5.892770 4.291815 4.494392 4.141983 11.258986 35 H 7.542651 7.051194 6.639946 5.535668 11.013588 36 H 6.064795 4.910203 4.056506 2.556917 9.689380 37 H 10.036762 8.013098 8.054162 3.344692 7.737968 38 H 11.858792 9.955412 9.802886 4.102066 5.627721 39 H 13.965205 12.178884 11.884077 5.842890 3.486026 40 H 12.533813 11.280687 10.550618 4.846732 3.489227 41 H 10.109248 8.807012 8.109473 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152064 2.772484 2.082459 5.053931 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610959 1.516145 0.000000 15 C 4.744123 4.148320 2.689486 1.559411 0.000000 16 C 5.148377 5.061373 3.900197 2.590412 1.483027 17 C 5.898658 5.761680 4.990705 3.821323 2.454547 18 C 6.479618 5.908835 5.304312 4.364642 2.818376 19 C 5.932108 4.986515 4.493242 3.867051 2.425010 20 C 4.977455 3.930417 3.169659 2.667489 1.472953 21 C 5.512547 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180999 3.869494 2.619200 2.688719 23 C 8.499793 8.397634 6.063997 4.791332 4.901583 24 C 8.811845 8.385928 6.018480 4.834575 4.749231 25 C 10.215347 9.658319 7.290814 6.184999 5.984878 26 C 11.294865 10.883497 8.486382 7.339919 7.198769 27 C 12.588242 12.073660 9.681890 8.584752 8.372969 28 C 12.909456 12.179308 9.844644 8.843416 8.523549 29 C 11.984571 11.104839 8.841250 7.917957 7.532621 30 C 10.620208 9.802118 7.517129 6.550543 6.205286 31 C 14.306908 13.515004 11.200008 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897946 5.530124 33 H 3.148471 1.079844 2.882885 4.049556 4.422078 34 H 5.199250 5.469883 4.173250 2.767722 2.221494 35 H 7.546478 6.960230 6.336213 5.359805 3.803002 36 H 5.990076 4.919445 2.755286 2.180298 2.208190 37 H 9.263033 9.314741 7.004034 5.731560 5.879562 38 H 11.217595 11.002643 8.605311 7.405464 7.369506 39 H 13.435921 13.014561 10.605661 9.483118 9.308592 40 H 12.417388 11.380485 9.210868 8.390237 7.932175 41 H 9.948687 8.986631 6.786920 5.913915 5.502145 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185369 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172569 4.688770 4.610251 3.885673 23 C 4.788629 5.656897 6.389662 6.669596 6.161576 24 C 4.880496 5.632726 6.062403 6.221650 5.788342 25 C 6.132391 6.712380 6.954219 7.133686 6.846957 26 C 7.190438 7.746765 8.098676 8.397984 8.142799 27 C 8.396738 8.852403 9.070926 9.366350 9.200257 28 C 8.689671 9.057727 9.053334 9.246462 9.153797 29 C 7.843661 8.196902 8.050585 8.119757 8.027964 30 C 6.538187 6.990938 6.941565 6.986791 6.796253 31 C 10.051274 10.348512 10.260602 10.456193 10.431039 32 H 5.705334 6.392940 7.101158 6.700057 5.841418 33 H 5.500782 6.100531 5.994838 4.900411 3.901577 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437492 7.258113 7.640156 7.172853 38 H 7.230330 7.850303 8.384943 8.760421 8.453147 39 H 9.249816 9.700155 9.989605 10.349442 10.190780 40 H 8.343223 8.616613 8.292806 8.270869 8.245872 41 H 5.999467 6.438448 6.245534 6.145820 5.942148 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918473 33 H 5.014571 6.460584 8.787333 8.611692 9.788208 34 H 2.965312 3.098460 4.346623 4.736673 6.078036 35 H 4.883920 5.320163 6.782427 6.368727 7.078864 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206922 7.346849 43 H 3.051763 4.063338 6.029629 6.067314 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074271 12.194215 12.177220 11.026458 9.779198 34 H 6.994282 8.272497 8.735487 8.028448 6.704190 35 H 8.162282 9.020942 8.932678 7.958672 6.975349 36 H 6.258319 7.315371 7.290564 6.190829 4.903145 37 H 2.915104 4.250976 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624815 9.730529 9.738335 8.632237 7.368977 43 H 8.453571 9.654850 9.879109 8.944836 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127844 5.620321 6.061160 0.000000 35 H 10.054872 8.139797 6.990129 4.186910 0.000000 36 H 8.604307 6.918886 4.896924 3.974029 5.129431 37 H 6.632313 9.730599 9.760257 5.052148 7.595447 38 H 4.580447 11.775509 11.294099 6.874508 8.503318 39 H 2.671844 14.059699 13.176116 9.046105 9.917025 40 H 2.673134 13.268594 11.201486 8.646767 8.143523 41 H 4.596565 10.791820 8.889452 6.311292 6.326901 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231951 4.791815 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622508 2.247658 0.000000 39 H 8.319430 4.699712 2.453089 0.000000 40 H 6.500071 6.336049 4.949236 4.294402 0.000000 41 H 4.083736 4.785589 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875042 10.707101 8.879295 43 H 3.185549 6.905733 8.517560 10.538188 9.360276 41 42 43 41 H 0.000000 42 H 6.531243 0.000000 43 H 6.982765 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989536399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2479 2422. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000815 0.000000137 -0.000000270 2 9 0.000000422 0.000001511 -0.000000247 3 9 0.000000954 -0.000000290 0.000000384 4 8 -0.000000498 -0.000000156 -0.000000128 5 1 -0.000000505 -0.000000127 -0.000000114 6 7 0.000000471 -0.000000443 0.000000337 7 7 -0.000000199 -0.000000388 0.000000034 8 7 0.000000216 -0.000000574 0.000000141 9 7 -0.000000142 -0.000000112 -0.000000045 10 7 -0.000000137 0.000000019 -0.000000015 11 6 0.000000004 -0.000000365 0.000000117 12 6 0.000000495 -0.000000667 0.000000269 13 6 0.000000105 -0.000000720 0.000000190 14 6 -0.000000092 -0.000000289 0.000000128 15 6 0.000000395 0.000000241 0.000000067 16 6 0.000000156 0.000000644 -0.000000113 17 6 0.000000449 0.000000942 -0.000000106 18 6 0.000001038 0.000001006 0.000000040 19 6 0.000001264 0.000000433 0.000000246 20 6 0.000000834 0.000000153 0.000000193 21 6 0.000000090 -0.000000236 0.000000123 22 6 -0.000000287 -0.000000057 -0.000000087 23 6 -0.000000922 0.000000207 -0.000000332 24 6 -0.000000514 0.000000017 -0.000000159 25 6 -0.000000438 0.000000030 -0.000000139 26 6 -0.000000797 0.000000178 -0.000000277 27 6 -0.000000709 0.000000139 -0.000000263 28 6 -0.000000273 0.000000010 -0.000000089 29 6 0.000000089 -0.000000097 0.000000028 30 6 0.000000005 -0.000000100 0.000000031 31 6 -0.000000193 0.000000014 -0.000000063 32 1 -0.000000200 -0.000000168 -0.000000039 33 1 0.000000859 -0.000000876 0.000000471 34 1 -0.000000191 0.000000689 -0.000000234 35 1 0.000001178 0.000001227 0.000000058 36 1 0.000000309 -0.000000510 0.000000205 37 1 -0.000001231 0.000000321 -0.000000442 38 1 -0.000001112 0.000000281 -0.000000401 39 1 -0.000000973 0.000000267 -0.000000355 40 1 0.000000407 -0.000000219 0.000000178 41 1 0.000000263 -0.000000208 0.000000129 42 1 0.000000433 -0.000000854 0.000000353 43 1 -0.000000211 -0.000001010 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000482 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 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= -1.27D-11 DEPred=-2.18D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00128 0.00244 0.00300 0.00693 0.01098 Eigenvalues --- 0.01296 0.01483 0.01596 0.01635 0.01816 Eigenvalues --- 0.01901 0.01913 0.02001 0.02098 0.02108 Eigenvalues --- 0.02122 0.02170 0.02174 0.02207 0.02213 Eigenvalues --- 0.02232 0.02235 0.02247 0.02300 0.02397 Eigenvalues --- 0.02509 0.02545 0.02572 0.02607 0.02695 Eigenvalues --- 0.02844 0.03810 0.04462 0.05221 0.05704 Eigenvalues --- 0.05839 0.05890 0.06570 0.06711 0.07468 Eigenvalues --- 0.08264 0.08472 0.09247 0.10397 0.12004 Eigenvalues --- 0.13069 0.14126 0.15696 0.15852 0.15990 Eigenvalues --- 0.15999 0.16001 0.16005 0.16025 0.16116 Eigenvalues --- 0.16669 0.17871 0.18761 0.19699 0.21028 Eigenvalues --- 0.21897 0.22460 0.22758 0.22887 0.23822 Eigenvalues --- 0.23903 0.24293 0.24322 0.24521 0.24995 Eigenvalues --- 0.25187 0.25787 0.25973 0.26710 0.27937 Eigenvalues --- 0.29045 0.29730 0.30731 0.31682 0.32569 Eigenvalues --- 0.33130 0.34140 0.34372 0.34999 0.35070 Eigenvalues --- 0.35310 0.35344 0.35413 0.35461 0.35480 Eigenvalues --- 0.35548 0.35569 0.35658 0.35729 0.35886 Eigenvalues --- 0.36019 0.36235 0.36700 0.40896 0.41258 Eigenvalues --- 0.42720 0.42842 0.44554 0.46054 0.46306 Eigenvalues --- 0.46898 0.48164 0.48524 0.49132 0.49738 Eigenvalues --- 0.50060 0.51346 0.51730 0.52609 0.53489 Eigenvalues --- 0.54561 0.56351 0.56994 0.58952 0.60292 Eigenvalues --- 0.64935 0.67343 1.32081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.68771567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60426 0.39574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 -0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 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-0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.009707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295345 7.292384 2 9 0 -1.137261 7.903285 3.757341 3 9 0 3.818450 9.714440 3.897119 4 8 0 3.133864 5.686786 4.876762 5 1 0 3.390449 5.429203 3.965276 6 7 0 5.357702 7.367970 0.980742 7 7 0 4.538678 5.974598 2.543787 8 7 0 5.011178 7.105348 3.122091 9 7 0 2.005102 7.550185 8.468287 10 7 0 -0.404176 9.354715 15.459120 11 6 0 4.766611 6.183697 1.261115 12 6 0 5.489157 7.921428 2.171406 13 6 0 4.924871 7.275098 4.562739 14 6 0 3.516370 7.001180 5.052424 15 6 0 2.372899 8.051387 4.906470 16 6 0 1.033186 7.531609 4.539909 17 6 0 0.076975 8.365152 4.097096 18 6 0 0.271853 9.797742 4.214306 19 6 0 1.548571 10.216220 4.189075 20 6 0 2.585772 9.405062 4.366248 21 6 0 3.014537 7.630053 6.283711 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049629 5.495461 8.874054 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268650 6.512012 11.616525 27 6 0 -0.078759 7.037718 12.848041 28 6 0 0.241591 8.363920 13.153335 29 6 0 0.910815 9.151736 12.213446 30 6 0 1.253428 8.616109 10.983757 31 6 0 -0.115856 8.912709 14.429321 32 1 0 4.496766 5.456336 0.509059 33 1 0 5.909628 8.892038 2.388622 34 1 0 0.829910 6.474746 4.644884 35 1 0 -0.578247 10.415019 4.498060 36 1 0 3.615484 8.436273 6.690832 37 1 0 0.527478 4.685065 9.359733 38 1 0 0.014756 5.481122 11.398208 39 1 0 -0.597033 6.426380 13.577623 40 1 0 1.158838 10.179882 12.450666 41 1 0 1.771668 9.219630 10.249433 42 1 0 5.255221 8.280359 4.805181 43 1 0 5.586401 6.550803 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083827 4.047279 4.790701 4.066491 7 N 5.582215 6.116276 4.041862 2.738450 1.906965 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673812 5.372877 4.200644 5.166706 10 N 9.355936 11.814217 12.314214 11.745541 12.724672 11 C 6.831497 6.636552 4.507068 3.998210 3.126590 12 C 6.899405 6.813584 2.997371 4.226107 3.719372 13 C 4.677093 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713314 1.342805 3.982361 4.138369 4.429027 18 C 5.633793 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570680 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213674 6.692863 4.943295 5.918780 25 C 3.990885 7.240333 7.745843 6.397005 7.375183 26 C 4.709671 8.104258 9.079970 7.369860 8.334249 27 C 6.083392 9.192958 10.122850 8.699842 9.670897 28 C 6.771022 9.507793 10.014757 9.167003 10.146344 29 C 6.299686 8.789708 8.827926 8.412774 9.382865 30 C 4.983863 7.644907 7.616174 7.029393 7.998894 31 C 8.201207 10.768165 11.271593 10.593330 11.572607 32 H 7.345232 6.948464 5.483658 4.581205 3.629065 33 H 7.405475 7.246356 2.706461 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255875 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.097954 9.415700 7.231900 8.163729 39 H 6.781259 9.945403 11.136426 9.495871 10.454261 40 H 7.123350 9.275175 8.969579 9.025113 9.977519 41 H 4.914456 7.234770 6.692238 6.572835 7.515212 42 H 5.277484 6.488758 2.223842 3.351403 3.508833 43 H 4.675122 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606472 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483707 2.896936 2.443663 3.775375 11.367020 15 C 4.978699 3.819151 3.322577 3.615663 10.989506 16 C 5.603203 4.324033 4.244565 4.046866 11.163284 17 C 6.212255 5.294743 5.184988 4.846561 11.415180 18 C 6.498122 5.967651 5.559058 5.113905 11.273826 19 C 5.737195 5.444177 4.775524 5.062392 11.470368 20 C 4.826489 4.347791 3.566400 4.539214 11.488870 21 C 5.803499 4.364696 3.775942 2.407842 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041738 9.746744 3.742255 4.826925 27 C 13.057449 11.341455 10.977529 4.877228 3.506010 28 C 13.241545 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805457 10.181033 4.217660 3.507820 30 C 10.884082 9.434169 8.843579 2.833514 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349028 14.522951 34 H 5.892766 4.291820 4.494392 4.141986 11.258991 35 H 7.542647 7.051202 6.639947 5.535672 11.013600 36 H 6.064794 4.910205 4.056506 2.556917 9.689379 37 H 10.036759 8.013098 8.054161 3.344692 7.737967 38 H 11.858788 9.955408 9.802880 4.102065 5.627721 39 H 13.965202 12.178882 11.884072 5.842890 3.486026 40 H 12.533813 11.280691 10.550621 4.846733 3.489227 41 H 10.109249 8.807017 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772481 2.082459 5.053928 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744126 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483027 17 C 5.898662 5.761674 4.990705 3.821323 2.454547 18 C 6.479622 5.908829 5.304312 4.364642 2.818376 19 C 5.932113 4.986509 4.493242 3.867052 2.425010 20 C 4.977459 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290812 6.184999 5.984880 26 C 11.294863 10.883492 8.486376 7.339918 7.198776 27 C 12.588241 12.073656 9.681885 8.584751 8.372975 28 C 12.909456 12.179306 9.844642 8.843415 8.523552 29 C 11.984572 11.104839 8.841252 7.917958 7.532620 30 C 10.620209 9.802118 7.517132 6.550543 6.205284 31 C 14.306908 13.515002 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422070 34 H 5.199251 5.469878 4.173250 2.767723 2.221494 35 H 7.546483 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217592 11.002637 8.605301 7.405461 7.369516 39 H 13.435919 13.014555 10.605653 9.483116 9.308600 40 H 12.417390 11.380486 9.210872 8.390238 7.932171 41 H 9.948689 8.986633 6.786927 5.913916 5.502138 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172571 4.688771 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669598 6.161577 24 C 4.880500 5.632731 6.062408 6.221653 5.788344 25 C 6.132395 6.712387 6.954226 7.133690 6.846959 26 C 7.190451 7.746785 8.098696 8.397998 8.142807 27 C 8.396750 8.852422 9.070946 9.366364 9.200264 28 C 8.689676 9.057734 9.053342 9.246468 9.153799 29 C 7.843658 8.196898 8.050581 8.119754 8.027962 30 C 6.538183 6.990931 6.941558 6.986786 6.796250 31 C 10.051279 10.348520 10.260611 10.456199 10.431042 32 H 5.705339 6.392947 7.101165 6.700065 5.841425 33 H 5.500772 6.100519 5.994826 4.900399 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640157 7.172854 38 H 7.230350 7.850333 8.384972 8.760442 8.453158 39 H 9.249834 9.700181 9.989632 10.349461 10.190790 40 H 8.343215 8.616601 8.292793 8.270859 8.245866 41 H 5.999453 6.438429 6.245512 6.145804 5.942138 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098461 4.346626 4.736677 6.078041 35 H 4.883921 5.320165 6.782430 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346847 43 H 3.051762 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411517 33 H 11.074265 12.194209 12.177216 11.026457 9.779197 34 H 6.994295 8.272509 8.735492 8.028446 6.704186 35 H 8.162306 9.020967 8.932688 7.958667 6.975341 36 H 6.258316 7.315368 7.290564 6.190831 4.903147 37 H 2.915105 4.250976 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624809 9.730524 9.738333 8.632239 7.368981 43 H 8.453560 9.654840 9.879105 8.944839 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127849 5.620324 6.061151 0.000000 35 H 10.054884 8.139805 6.990117 4.186910 0.000000 36 H 8.604306 6.918888 4.896921 3.974029 5.129431 37 H 6.632313 9.730598 9.760254 5.052150 7.595450 38 H 4.580447 11.775508 11.294092 6.874528 8.503354 39 H 2.671844 14.059699 13.176109 9.046122 9.917059 40 H 2.673134 13.268596 11.201486 8.646760 8.143507 41 H 4.596565 10.791822 8.889453 6.311280 6.326875 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231946 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500075 6.336048 4.949236 4.294402 0.000000 41 H 4.083741 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875033 10.707093 8.879301 43 H 3.185548 6.905732 8.517543 10.538173 9.360284 41 42 43 41 H 0.000000 42 H 6.531251 0.000000 43 H 6.982777 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988172562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000024 0.000017 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2577 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2269 211. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000128 -0.000000287 2 9 0.000000410 0.000001506 -0.000000245 3 9 0.000001042 -0.000000247 0.000000339 4 8 -0.000000499 -0.000000094 -0.000000049 5 1 -0.000000471 -0.000000114 -0.000000173 6 7 0.000000447 -0.000000540 0.000000293 7 7 -0.000000238 -0.000000366 0.000000050 8 7 0.000000151 -0.000000649 0.000000213 9 7 -0.000000191 -0.000000117 -0.000000010 10 7 -0.000000117 -0.000000007 -0.000000119 11 6 0.000000027 -0.000000273 0.000000047 12 6 0.000000564 -0.000000660 0.000000291 13 6 0.000000097 -0.000000731 0.000000212 14 6 -0.000000060 -0.000000322 0.000000045 15 6 0.000000342 0.000000103 0.000000115 16 6 0.000000175 0.000000629 -0.000000137 17 6 0.000000541 0.000001054 -0.000000098 18 6 0.000001017 0.000000949 0.000000071 19 6 0.000001070 0.000000474 0.000000237 20 6 0.000000878 0.000000137 0.000000214 21 6 0.000000065 -0.000000210 0.000000036 22 6 -0.000000267 -0.000000092 -0.000000024 23 6 -0.000000899 0.000000182 -0.000000274 24 6 -0.000000510 0.000000058 -0.000000170 25 6 -0.000000428 0.000000017 -0.000000142 26 6 -0.000000809 0.000000196 -0.000000319 27 6 -0.000000778 -0.000000001 -0.000000356 28 6 -0.000000240 0.000000011 -0.000000191 29 6 0.000000204 -0.000000081 -0.000000075 30 6 0.000000046 -0.000000127 0.000000017 31 6 -0.000000281 0.000000130 0.000000284 32 1 -0.000000203 -0.000000145 -0.000000014 33 1 0.000000869 -0.000000852 0.000000455 34 1 -0.000000191 0.000000712 -0.000000224 35 1 0.000001220 0.000001206 0.000000048 36 1 0.000000326 -0.000000492 0.000000226 37 1 -0.000001236 0.000000328 -0.000000452 38 1 -0.000001179 0.000000311 -0.000000419 39 1 -0.000001056 0.000000282 -0.000000343 40 1 0.000000459 -0.000000201 0.000000224 41 1 0.000000307 -0.000000229 0.000000170 42 1 0.000000436 -0.000000863 0.000000341 43 1 -0.000000215 -0.000000998 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000488 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 0.000000058 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 3.23D-11 DEPred=-6.01D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00040 0.00264 0.00339 0.00826 0.01088 Eigenvalues --- 0.01320 0.01479 0.01591 0.01702 0.01816 Eigenvalues --- 0.01905 0.01912 0.01993 0.02094 0.02110 Eigenvalues --- 0.02122 0.02170 0.02176 0.02209 0.02217 Eigenvalues --- 0.02233 0.02245 0.02266 0.02344 0.02438 Eigenvalues --- 0.02506 0.02544 0.02572 0.02619 0.02726 Eigenvalues --- 0.02891 0.03915 0.04394 0.05168 0.05707 Eigenvalues --- 0.05842 0.05904 0.06602 0.06708 0.07478 Eigenvalues --- 0.08328 0.08778 0.09222 0.10531 0.12286 Eigenvalues --- 0.13149 0.13511 0.15809 0.15944 0.15992 Eigenvalues --- 0.15998 0.16001 0.16011 0.16036 0.16105 Eigenvalues --- 0.16800 0.17892 0.18824 0.19758 0.21054 Eigenvalues --- 0.22032 0.22455 0.22736 0.22960 0.23876 Eigenvalues --- 0.23956 0.24302 0.24430 0.24587 0.24994 Eigenvalues --- 0.25159 0.25707 0.25924 0.26746 0.28018 Eigenvalues --- 0.29146 0.29766 0.31014 0.31710 0.32528 Eigenvalues --- 0.33231 0.34147 0.34370 0.35022 0.35087 Eigenvalues --- 0.35300 0.35353 0.35409 0.35459 0.35476 Eigenvalues --- 0.35506 0.35573 0.35674 0.35771 0.35889 Eigenvalues --- 0.36018 0.36246 0.36684 0.40891 0.42348 Eigenvalues --- 0.42752 0.43936 0.45540 0.46061 0.46318 Eigenvalues --- 0.46855 0.48163 0.48488 0.49598 0.49882 Eigenvalues --- 0.50256 0.51456 0.51828 0.52748 0.53851 Eigenvalues --- 0.54643 0.56344 0.57633 0.58975 0.60810 Eigenvalues --- 0.64939 0.67422 1.32053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.61913575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24689 0.75311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.638567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683767 5.295343 7.292387 2 9 0 -1.137263 7.903277 3.757347 3 9 0 3.818444 9.714439 3.897112 4 8 0 3.133868 5.686785 4.876764 5 1 0 3.390449 5.429204 3.965276 6 7 0 5.357706 7.367972 0.980741 7 7 0 4.538671 5.974605 2.543785 8 7 0 5.011177 7.105351 3.122089 9 7 0 2.005103 7.550186 8.468287 10 7 0 -0.404181 9.354717 15.459118 11 6 0 4.766607 6.183703 1.261113 12 6 0 5.489163 7.921428 2.171406 13 6 0 4.924871 7.275101 4.562738 14 6 0 3.516371 7.001181 5.052424 15 6 0 2.372898 8.051385 4.906470 16 6 0 1.033185 7.531604 4.539912 17 6 0 0.076973 8.365146 4.097100 18 6 0 0.271848 9.797736 4.214307 19 6 0 1.548565 10.216216 4.189074 20 6 0 2.585768 9.405060 4.366246 21 6 0 3.014538 7.630054 6.283711 22 6 0 2.263967 6.939206 7.351956 23 6 0 1.049637 5.495459 8.874057 24 6 0 1.314168 6.747658 9.348833 25 6 0 0.937960 7.291316 10.666854 26 6 0 0.268637 6.512017 11.616519 27 6 0 -0.078774 7.037723 12.848035 28 6 0 0.241590 8.363921 13.153334 29 6 0 0.910827 9.151732 12.213451 30 6 0 1.253442 8.616105 10.983763 31 6 0 -0.115859 8.912710 14.429320 32 1 0 4.496759 5.456344 0.509056 33 1 0 5.909640 8.892036 2.388623 34 1 0 0.829912 6.474742 4.644889 35 1 0 -0.578253 10.415012 4.498063 36 1 0 3.615484 8.436275 6.690831 37 1 0 0.527490 4.685062 9.359737 38 1 0 0.014731 5.481131 11.398197 39 1 0 -0.597059 6.426389 13.577611 40 1 0 1.158860 10.179875 12.450676 41 1 0 1.771692 9.219623 10.249443 42 1 0 5.255219 8.280363 4.805179 43 1 0 5.586403 6.550807 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163763 4.307094 0.981322 0.000000 6 N 7.591476 7.083835 4.047278 4.790704 4.066494 7 N 5.582213 6.116269 4.041854 2.738449 1.906964 8 N 5.633753 6.232460 2.971635 2.935218 2.479353 9 N 2.563262 5.673808 5.372879 4.200644 5.166706 10 N 9.355936 11.814209 12.314217 11.745541 12.724672 11 C 6.831498 6.636551 4.507061 3.998212 3.126592 12 C 6.899407 6.813594 2.997374 4.226110 3.719375 13 C 4.677092 6.147580 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965989 16 C 3.605585 2.336963 3.596613 2.815971 3.210449 17 C 4.713315 1.342805 3.982360 4.138369 4.429024 18 C 5.633794 2.404867 3.561727 5.052714 5.373245 19 C 5.819263 3.570679 2.342941 4.847870 5.134014 20 C 5.125006 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269064 2.402090 3.218725 22 C 1.744267 5.041727 4.696196 2.907209 3.875393 23 C 1.715764 6.063072 7.087740 4.512092 5.438743 24 C 2.544561 6.213670 6.692865 4.943295 5.918780 25 C 3.990885 7.240328 7.745845 6.397005 7.375182 26 C 4.709671 8.104242 9.079970 7.369861 8.334249 27 C 6.083392 9.192942 10.122851 8.699842 9.670897 28 C 6.771022 9.507786 10.014760 9.167003 10.146343 29 C 6.299686 8.789711 8.827931 8.412773 9.382864 30 C 4.983863 7.644912 7.616179 7.029392 7.998893 31 C 8.201207 10.768158 11.271597 10.593330 11.572606 32 H 7.345232 6.948459 5.483649 4.581206 3.629065 33 H 7.405479 7.246372 2.706472 4.916237 4.563262 34 H 3.021473 2.588092 4.470585 2.445987 2.848047 35 H 6.255877 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281449 6.152276 38 H 4.435974 8.097930 9.415699 7.231901 8.163729 39 H 6.781259 9.945381 11.136426 9.495871 10.454262 40 H 7.123351 9.275185 8.969586 9.025113 9.977519 41 H 4.914456 7.234784 6.692245 6.572834 7.515211 42 H 5.277483 6.488758 2.223844 3.351403 3.508834 43 H 4.675120 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206053 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483710 2.896934 2.443663 3.775375 11.367020 15 C 4.978703 3.819146 3.322576 3.615662 10.989505 16 C 5.603209 4.324026 4.244565 4.046863 11.163281 17 C 6.212262 5.294736 5.184988 4.846558 11.415175 18 C 6.498128 5.967643 5.559058 5.113903 11.273822 19 C 5.737199 5.444169 4.775523 5.062391 11.470366 20 C 4.826491 4.347784 3.566399 4.539214 11.488870 21 C 5.803501 4.364693 3.775942 2.407843 9.942343 22 C 7.095594 5.405853 5.046439 1.298653 8.870162 23 C 9.185326 7.243983 7.167335 2.302057 7.769845 24 C 9.314503 7.569922 7.250391 1.377245 6.861856 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821635 10.041738 9.746746 3.742255 4.826925 27 C 13.057452 11.341454 10.977531 4.877228 3.506010 28 C 13.241548 11.693429 11.178499 5.071667 2.591397 29 C 12.211893 10.805455 10.181032 4.217659 3.507820 30 C 10.884083 9.434166 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892772 4.291815 4.494393 4.141983 11.258987 35 H 7.542653 7.051194 6.639947 5.535670 11.013595 36 H 6.064796 4.910203 4.056506 2.556918 9.689381 37 H 10.036761 8.013096 8.054161 3.344692 7.737968 38 H 11.858792 9.955409 9.802883 4.102065 5.627721 39 H 13.965205 12.178882 11.884075 5.842890 3.486026 40 H 12.533815 11.280688 10.550620 4.846733 3.489227 41 H 10.109251 8.807013 8.109475 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152063 2.772485 2.082459 5.053930 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610959 1.516145 0.000000 15 C 4.744124 4.148322 2.689486 1.559411 0.000000 16 C 5.148378 5.061375 3.900197 2.590412 1.483027 17 C 5.898660 5.761683 4.990705 3.821323 2.454547 18 C 6.479618 5.908837 5.304312 4.364642 2.818376 19 C 5.932108 4.986516 4.493242 3.867051 2.425010 20 C 4.977455 3.930419 3.169659 2.667489 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499792 8.397634 6.063995 4.791331 4.901584 24 C 8.811845 8.385928 6.018479 4.834574 4.749232 25 C 10.215347 9.658319 7.290813 6.184999 5.984879 26 C 11.294864 10.883496 8.486379 7.339918 7.198772 27 C 12.588241 12.073660 9.681888 8.584751 8.372971 28 C 12.909456 12.179309 9.844643 8.843415 8.523550 29 C 11.984572 11.104841 8.841251 7.917957 7.532622 30 C 10.620209 9.802120 7.517130 6.550543 6.205286 31 C 14.306908 13.515005 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049556 4.422080 34 H 5.199251 5.469885 4.173250 2.767722 2.221494 35 H 7.546479 6.960232 6.336213 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208191 37 H 9.263032 9.314740 7.004032 5.731559 5.879562 38 H 11.217593 11.002642 8.605306 7.405462 7.369509 39 H 13.435920 13.014560 10.605657 9.483117 9.308595 40 H 12.417389 11.380488 9.210870 8.390238 7.932175 41 H 9.948688 8.986634 6.786923 5.913916 5.502144 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389665 6.669598 6.161578 24 C 4.880497 5.632728 6.062406 6.221652 5.788344 25 C 6.132392 6.712383 6.954223 7.133689 6.846959 26 C 7.190442 7.746772 8.098685 8.397990 8.142803 27 C 8.396742 8.852410 9.070935 9.366357 9.200261 28 C 8.689673 9.057730 9.053338 9.246466 9.153800 29 C 7.843660 8.196902 8.050585 8.119758 8.027966 30 C 6.538186 6.990936 6.941564 6.986791 6.796254 31 C 10.051276 10.348516 10.260608 10.456198 10.431042 32 H 5.705335 6.392941 7.101158 6.700057 5.841418 33 H 5.500785 6.100535 5.994842 4.900414 3.901579 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640158 7.172855 38 H 7.230336 7.850314 8.384954 8.760430 8.453152 39 H 9.249822 9.700164 9.989617 10.349450 10.190786 40 H 8.343220 8.616609 8.292803 8.270868 8.245872 41 H 5.999462 6.438442 6.245527 6.145816 5.942147 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349117 9.047509 9.483567 10.918472 33 H 5.014572 6.460585 8.787333 8.611693 9.788208 34 H 2.965312 3.098460 4.346624 4.736674 6.078037 35 H 4.883920 5.320164 6.782430 6.368730 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787012 11.411515 33 H 11.074271 12.194215 12.177221 11.026461 9.779200 34 H 6.994286 8.272500 8.735488 8.028447 6.704188 35 H 8.162292 9.020953 8.932684 7.958672 6.975348 36 H 6.258318 7.315370 7.290565 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624813 9.730527 9.738334 8.632238 7.368978 43 H 8.453566 9.654845 9.879107 8.944837 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127845 5.620322 6.061163 0.000000 35 H 10.054879 8.139798 6.990133 4.186910 0.000000 36 H 8.604308 6.918886 4.896925 3.974029 5.129431 37 H 6.632313 9.730598 9.760257 5.052149 7.595451 38 H 4.580447 11.775507 11.294098 6.874514 8.503332 39 H 2.671845 14.059698 13.176115 9.046110 9.917039 40 H 2.673134 13.268595 11.201489 8.646764 8.143519 41 H 4.596565 10.791821 8.889456 6.311287 6.326893 42 H 11.039584 5.196828 2.577238 4.782186 6.219361 43 H 11.231949 4.791815 3.555709 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622506 2.247658 0.000000 39 H 8.319429 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949236 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875038 10.707098 8.879298 43 H 3.185548 6.905730 8.517553 10.538181 9.360279 41 42 43 41 H 0.000000 42 H 6.531246 0.000000 43 H 6.982769 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988701437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000016 -0.000012 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2624 611. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000838 0.000000133 -0.000000279 2 9 0.000000392 0.000001506 -0.000000259 3 9 0.000001011 -0.000000272 0.000000377 4 8 -0.000000505 -0.000000118 -0.000000074 5 1 -0.000000482 -0.000000128 -0.000000159 6 7 0.000000395 -0.000000527 0.000000256 7 7 -0.000000147 -0.000000398 0.000000029 8 7 0.000000148 -0.000000608 0.000000290 9 7 -0.000000133 -0.000000111 -0.000000021 10 7 -0.000000138 0.000000026 0.000000004 11 6 0.000000010 -0.000000306 0.000000046 12 6 0.000000540 -0.000000665 0.000000294 13 6 0.000000090 -0.000000736 0.000000197 14 6 -0.000000037 -0.000000237 -0.000000007 15 6 0.000000313 0.000000124 0.000000046 16 6 0.000000239 0.000000629 -0.000000076 17 6 0.000000504 0.000001008 -0.000000111 18 6 0.000001004 0.000000963 0.000000066 19 6 0.000001175 0.000000480 0.000000236 20 6 0.000000879 0.000000109 0.000000217 21 6 0.000000047 -0.000000224 0.000000086 22 6 -0.000000264 -0.000000084 -0.000000054 23 6 -0.000000932 0.000000156 -0.000000318 24 6 -0.000000505 0.000000050 -0.000000143 25 6 -0.000000439 0.000000026 -0.000000140 26 6 -0.000000792 0.000000173 -0.000000254 27 6 -0.000000699 0.000000156 -0.000000270 28 6 -0.000000267 0.000000030 -0.000000112 29 6 0.000000073 -0.000000138 0.000000037 30 6 -0.000000003 -0.000000070 0.000000041 31 6 -0.000000186 -0.000000003 -0.000000091 32 1 -0.000000173 -0.000000142 -0.000000001 33 1 0.000000853 -0.000000827 0.000000461 34 1 -0.000000193 0.000000724 -0.000000231 35 1 0.000001193 0.000001223 0.000000055 36 1 0.000000321 -0.000000487 0.000000218 37 1 -0.000001244 0.000000324 -0.000000447 38 1 -0.000001132 0.000000287 -0.000000405 39 1 -0.000000987 0.000000269 -0.000000356 40 1 0.000000419 -0.000000219 0.000000183 41 1 0.000000271 -0.000000209 0.000000135 42 1 0.000000427 -0.000000880 0.000000336 43 1 -0.000000207 -0.000001006 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000016 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= -6.00D-11 DEPred=-1.64D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00083 0.00292 0.00338 0.00713 0.01096 Eigenvalues --- 0.01301 0.01496 0.01566 0.01640 0.01816 Eigenvalues --- 0.01902 0.01910 0.01979 0.02094 0.02113 Eigenvalues --- 0.02122 0.02169 0.02175 0.02210 0.02213 Eigenvalues --- 0.02233 0.02242 0.02249 0.02304 0.02397 Eigenvalues --- 0.02497 0.02543 0.02567 0.02607 0.02707 Eigenvalues --- 0.02822 0.03774 0.04243 0.05039 0.05696 Eigenvalues --- 0.05825 0.05880 0.06565 0.06709 0.07470 Eigenvalues --- 0.08260 0.08494 0.09229 0.10437 0.11957 Eigenvalues --- 0.13032 0.13252 0.15635 0.15826 0.15990 Eigenvalues --- 0.15997 0.16001 0.16008 0.16023 0.16111 Eigenvalues --- 0.16665 0.17879 0.18798 0.19652 0.21033 Eigenvalues --- 0.21844 0.22408 0.22696 0.22852 0.23689 Eigenvalues --- 0.23866 0.24237 0.24309 0.24516 0.24996 Eigenvalues --- 0.25188 0.25609 0.25935 0.26707 0.27917 Eigenvalues --- 0.28684 0.29722 0.30571 0.31700 0.32516 Eigenvalues --- 0.33097 0.34115 0.34350 0.34971 0.35054 Eigenvalues --- 0.35290 0.35345 0.35400 0.35457 0.35474 Eigenvalues --- 0.35502 0.35573 0.35660 0.35729 0.35887 Eigenvalues --- 0.36016 0.36234 0.36667 0.40248 0.40998 Eigenvalues --- 0.42494 0.42760 0.44639 0.46050 0.46302 Eigenvalues --- 0.46832 0.47935 0.48479 0.49086 0.49602 Eigenvalues --- 0.49991 0.51371 0.51685 0.52600 0.53512 Eigenvalues --- 0.54539 0.56279 0.57044 0.58947 0.60318 Eigenvalues --- 0.64919 0.67373 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.48797834D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83045 0.16955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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-0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.007678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295345 7.292385 2 9 0 -1.137263 7.903277 3.757344 3 9 0 3.818444 9.714440 3.897114 4 8 0 3.133868 5.686786 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357703 7.367972 0.980741 7 7 0 4.538678 5.974601 2.543787 8 7 0 5.011179 7.105350 3.122090 9 7 0 2.005103 7.550185 8.468287 10 7 0 -0.404176 9.354716 15.459120 11 6 0 4.766611 6.183699 1.261115 12 6 0 5.489158 7.921430 2.171405 13 6 0 4.924871 7.275101 4.562739 14 6 0 3.516371 7.001181 5.052424 15 6 0 2.372898 8.051385 4.906469 16 6 0 1.033185 7.531605 4.539910 17 6 0 0.076973 8.365146 4.097098 18 6 0 0.271847 9.797736 4.214307 19 6 0 1.548565 10.216216 4.189074 20 6 0 2.585768 9.405061 4.366247 21 6 0 3.014537 7.630054 6.283711 22 6 0 2.263965 6.939206 7.351956 23 6 0 1.049632 5.495461 8.874055 24 6 0 1.314166 6.747658 9.348833 25 6 0 0.937960 7.291316 10.666854 26 6 0 0.268637 6.512017 11.616519 27 6 0 -0.078772 7.037723 12.848035 28 6 0 0.241592 8.363920 13.153334 29 6 0 0.910828 9.151732 12.213452 30 6 0 1.253442 8.616105 10.983763 31 6 0 -0.115855 8.912709 14.429321 32 1 0 4.496767 5.456338 0.509059 33 1 0 5.909630 8.892040 2.388621 34 1 0 0.829912 6.474742 4.644886 35 1 0 -0.578253 10.415012 4.498062 36 1 0 3.615483 8.436275 6.690832 37 1 0 0.527482 4.685064 9.359734 38 1 0 0.014731 5.481131 11.398197 39 1 0 -0.597057 6.426389 13.577612 40 1 0 1.158862 10.179875 12.450676 41 1 0 1.771692 9.219622 10.249443 42 1 0 5.255219 8.280364 4.805179 43 1 0 5.586403 6.550808 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201232 0.000000 5 H 3.741706 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083831 4.047278 4.790701 4.066491 7 N 5.582215 6.116275 4.041859 2.738450 1.906964 8 N 5.633754 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673810 5.372878 4.200644 5.166706 10 N 9.355936 11.814214 12.314216 11.745541 12.724673 11 C 6.831498 6.636553 4.507066 3.998211 3.126590 12 C 6.899406 6.813588 2.997372 4.226108 3.719373 13 C 4.677093 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965990 16 C 3.605583 2.336963 3.596613 2.815971 3.210452 17 C 4.713312 1.342805 3.982361 4.138369 4.429027 18 C 5.633791 2.404866 3.561727 5.052714 5.373248 19 C 5.819261 3.570679 2.342941 4.847870 5.134016 20 C 5.125004 4.060428 1.354730 3.792968 4.076240 21 C 2.870411 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063070 7.087739 4.512093 5.438744 24 C 2.544561 6.213671 6.692865 4.943295 5.918781 25 C 3.990885 7.240330 7.745844 6.397006 7.375183 26 C 4.709671 8.104245 9.079970 7.369861 8.334250 27 C 6.083392 9.192946 10.122851 8.699843 9.670897 28 C 6.771022 9.507790 10.014759 9.167003 10.146344 29 C 6.299686 8.789714 8.827930 8.412773 9.382865 30 C 4.983863 7.644915 7.616178 7.029392 7.998894 31 C 8.201207 10.768162 11.271596 10.593330 11.572607 32 H 7.345232 6.948465 5.483655 4.581205 3.629064 33 H 7.405477 7.246361 2.706465 4.916235 4.563260 34 H 3.021471 2.588092 4.470585 2.445987 2.848049 35 H 6.255873 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671960 8.121901 5.281451 6.152277 38 H 4.435974 8.097933 9.415699 7.231902 8.163730 39 H 6.781259 9.945385 11.136426 9.495872 10.454262 40 H 7.123351 9.275188 8.969584 9.025112 9.977519 41 H 4.914456 7.234786 6.692243 6.572834 7.515212 42 H 5.277484 6.488758 2.223843 3.351403 3.508833 43 H 4.675123 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708910 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819150 3.322577 3.615663 10.989506 16 C 5.603205 4.324031 4.244565 4.046865 11.163284 17 C 6.212258 5.294742 5.184989 4.846559 11.415178 18 C 6.498125 5.967650 5.559059 5.113903 11.273824 19 C 5.737197 5.444176 4.775525 5.062391 11.470367 20 C 4.826490 4.347789 3.566400 4.539214 11.488870 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167336 2.302057 7.769845 24 C 9.314502 7.569924 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821633 10.041739 9.746746 3.742255 4.826925 27 C 13.057450 11.341455 10.977531 4.877228 3.506011 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805456 10.181032 4.217659 3.507820 30 C 10.884082 9.434167 8.843578 2.833514 4.829293 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522953 34 H 5.892768 4.291818 4.494392 4.141986 11.258991 35 H 7.542651 7.051201 6.639948 5.535670 11.013597 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036760 8.013098 8.054162 3.344692 7.737968 38 H 11.858790 9.955410 9.802883 4.102065 5.627721 39 H 13.965204 12.178883 11.884075 5.842890 3.486026 40 H 12.533814 11.280689 10.550619 4.846733 3.489227 41 H 10.109249 8.807015 8.109475 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152065 2.772482 2.082459 5.053928 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744125 4.148318 2.689486 1.559411 0.000000 16 C 5.148380 5.061370 3.900197 2.590412 1.483027 17 C 5.898663 5.761677 4.990705 3.821323 2.454547 18 C 6.479623 5.908832 5.304312 4.364642 2.818376 19 C 5.932113 4.986512 4.493242 3.867051 2.425010 20 C 4.977458 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063996 4.791332 4.901584 24 C 8.811845 8.385927 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984880 26 C 11.294864 10.883495 8.486379 7.339918 7.198773 27 C 12.588242 12.073658 9.681887 8.584751 8.372973 28 C 12.909456 12.179307 9.844642 8.843415 8.523551 29 C 11.984572 11.104839 8.841250 7.917957 7.532623 30 C 10.620209 9.802118 7.517130 6.550543 6.205287 31 C 14.306909 13.515003 11.200006 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199251 5.469880 4.173250 2.767723 2.221494 35 H 7.546484 6.960227 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263032 9.314739 7.004034 5.731560 5.879562 38 H 11.217593 11.002640 8.605306 7.405462 7.369510 39 H 13.435920 13.014558 10.605657 9.483117 9.308596 40 H 12.417390 11.380486 9.210869 8.390238 7.932176 41 H 9.948689 8.986632 6.786922 5.913915 5.502144 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610250 3.885673 23 C 4.788629 5.656897 6.389662 6.669596 6.161576 24 C 4.880498 5.632728 6.062405 6.221651 5.788344 25 C 6.132394 6.712384 6.954223 7.133689 6.846959 26 C 7.190444 7.746774 8.098685 8.397990 8.142803 27 C 8.396745 8.852413 9.070936 9.366357 9.200261 28 C 8.689675 9.057732 9.053340 9.246466 9.153800 29 C 7.843662 8.196904 8.050586 8.119758 8.027965 30 C 6.538188 6.990938 6.941564 6.986791 6.796254 31 C 10.051279 10.348519 10.260609 10.456198 10.431042 32 H 5.705339 6.392947 7.101165 6.700064 5.841424 33 H 5.500776 6.100525 5.994832 4.900404 3.901571 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720763 37 H 5.620430 6.437492 7.258112 7.640155 7.172853 38 H 7.230338 7.850316 8.384955 8.760430 8.453152 39 H 9.249825 9.700167 9.989618 10.349451 10.190786 40 H 8.343222 8.616611 8.292805 8.270868 8.245872 41 H 5.999464 6.438443 6.245527 6.145815 5.942146 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014569 6.460582 8.787331 8.611690 9.788206 34 H 2.965313 3.098461 4.346624 4.736676 6.078040 35 H 4.883920 5.320163 6.782427 6.368729 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074268 12.194212 12.177218 11.026457 9.779197 34 H 6.994289 8.272503 8.735491 8.028450 6.704190 35 H 8.162293 9.020954 8.932685 7.958673 6.975348 36 H 6.258318 7.315369 7.290564 6.190829 4.903145 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624813 9.730527 9.738333 8.632237 7.368978 43 H 8.453565 9.654844 9.879105 8.944835 7.635895 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127849 5.620324 6.061155 0.000000 35 H 10.054881 8.139805 6.990123 4.186910 0.000000 36 H 8.604307 6.918887 4.896923 3.974029 5.129431 37 H 6.632313 9.730598 9.760255 5.052148 7.595446 38 H 4.580447 11.775508 11.294096 6.874517 8.503333 39 H 2.671845 14.059699 13.176113 9.046114 9.917041 40 H 2.673134 13.268596 11.201486 8.646767 8.143521 41 H 4.596565 10.791822 8.889452 6.311289 6.326893 42 H 11.039584 5.196828 2.577238 4.782186 6.219360 43 H 11.231946 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622506 2.247658 0.000000 39 H 8.319428 4.699712 2.453089 0.000000 40 H 6.500072 6.336048 4.949236 4.294403 0.000000 41 H 4.083737 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875038 10.707098 8.879297 43 H 3.185548 6.905733 8.517552 10.538180 9.360276 41 42 43 41 H 0.000000 42 H 6.531246 0.000000 43 H 6.982768 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988291960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1219 339. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000813 0.000000134 -0.000000279 2 9 0.000000326 0.000001476 -0.000000269 3 9 0.000000912 -0.000000287 0.000000390 4 8 -0.000000475 -0.000000132 -0.000000142 5 1 -0.000000517 -0.000000140 -0.000000109 6 7 0.000000476 -0.000000558 0.000000217 7 7 -0.000000253 -0.000000286 0.000000032 8 7 0.000000164 -0.000000642 0.000000218 9 7 -0.000000171 -0.000000075 -0.000000029 10 7 -0.000000133 0.000000003 -0.000000053 11 6 -0.000000013 -0.000000326 0.000000068 12 6 0.000000564 -0.000000682 0.000000391 13 6 0.000000090 -0.000000698 0.000000212 14 6 -0.000000064 -0.000000266 0.000000061 15 6 0.000000315 0.000000213 0.000000061 16 6 0.000000259 0.000000641 -0.000000071 17 6 0.000000561 0.000000953 -0.000000078 18 6 0.000001014 0.000001002 0.000000042 19 6 0.000001244 0.000000495 0.000000215 20 6 0.000000920 0.000000079 0.000000210 21 6 0.000000080 -0.000000225 0.000000052 22 6 -0.000000292 -0.000000107 -0.000000069 23 6 -0.000000884 0.000000175 -0.000000320 24 6 -0.000000527 0.000000043 -0.000000154 25 6 -0.000000431 0.000000044 -0.000000131 26 6 -0.000000788 0.000000177 -0.000000280 27 6 -0.000000712 0.000000166 -0.000000245 28 6 -0.000000276 0.000000016 -0.000000096 29 6 0.000000077 -0.000000103 0.000000061 30 6 0.000000007 -0.000000120 0.000000027 31 6 -0.000000193 0.000000019 -0.000000053 32 1 -0.000000205 -0.000000142 -0.000000021 33 1 0.000000879 -0.000000847 0.000000469 34 1 -0.000000205 0.000000723 -0.000000237 35 1 0.000001176 0.000001232 0.000000062 36 1 0.000000317 -0.000000496 0.000000227 37 1 -0.000001228 0.000000310 -0.000000441 38 1 -0.000001133 0.000000282 -0.000000410 39 1 -0.000000990 0.000000276 -0.000000364 40 1 0.000000418 -0.000000228 0.000000181 41 1 0.000000278 -0.000000208 0.000000132 42 1 0.000000425 -0.000000884 0.000000340 43 1 -0.000000203 -0.000001006 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000484 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 0.000000033 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= 1.36D-11 DEPred=-1.01D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00204 0.00298 0.00699 0.01083 Eigenvalues --- 0.01270 0.01479 0.01587 0.01639 0.01816 Eigenvalues --- 0.01895 0.01911 0.01997 0.02094 0.02111 Eigenvalues --- 0.02122 0.02170 0.02175 0.02209 0.02213 Eigenvalues --- 0.02233 0.02243 0.02252 0.02314 0.02382 Eigenvalues --- 0.02508 0.02545 0.02571 0.02602 0.02689 Eigenvalues --- 0.02822 0.03841 0.04435 0.05154 0.05715 Eigenvalues --- 0.05843 0.05902 0.06580 0.06726 0.07477 Eigenvalues --- 0.08221 0.08601 0.09252 0.10503 0.12065 Eigenvalues --- 0.13092 0.14154 0.15729 0.15874 0.15989 Eigenvalues --- 0.15998 0.16001 0.16006 0.16027 0.16121 Eigenvalues --- 0.16721 0.17803 0.18755 0.19711 0.21033 Eigenvalues --- 0.21914 0.22413 0.22774 0.22918 0.23850 Eigenvalues --- 0.23907 0.24323 0.24353 0.24558 0.24993 Eigenvalues --- 0.25170 0.25823 0.25911 0.26753 0.27903 Eigenvalues --- 0.29123 0.29710 0.30822 0.31690 0.32546 Eigenvalues --- 0.33168 0.34153 0.34370 0.34997 0.35058 Eigenvalues --- 0.35303 0.35346 0.35408 0.35465 0.35481 Eigenvalues --- 0.35515 0.35576 0.35668 0.35732 0.35890 Eigenvalues --- 0.36015 0.36252 0.36669 0.40957 0.41792 Eigenvalues --- 0.42745 0.43248 0.44542 0.46056 0.46328 Eigenvalues --- 0.46920 0.48262 0.48583 0.49228 0.49758 Eigenvalues --- 0.50127 0.51391 0.51747 0.52604 0.53563 Eigenvalues --- 0.54593 0.56343 0.57090 0.58925 0.60314 Eigenvalues --- 0.64942 0.67362 1.31338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.31230182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19987425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 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0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28221 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.373105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683787 5.295335 7.292395 2 9 0 -1.137265 7.903293 3.757370 3 9 0 3.818451 9.714429 3.897102 4 8 0 3.133862 5.686783 4.876760 5 1 0 3.390428 5.429208 3.965266 6 7 0 5.357719 7.367969 0.980738 7 7 0 4.538633 5.974619 2.543770 8 7 0 5.011172 7.105347 3.122083 9 7 0 2.005106 7.550184 8.468287 10 7 0 -0.404211 9.354725 15.459105 11 6 0 4.766581 6.183717 1.261100 12 6 0 5.489189 7.921414 2.171406 13 6 0 4.924871 7.275091 4.562733 14 6 0 3.516371 7.001176 5.052422 15 6 0 2.372903 8.051387 4.906477 16 6 0 1.033185 7.531612 4.539926 17 6 0 0.076975 8.365157 4.097116 18 6 0 0.271857 9.797747 4.214318 19 6 0 1.548577 10.216218 4.189079 20 6 0 2.585777 9.405059 4.366247 21 6 0 3.014546 7.630050 6.283713 22 6 0 2.263975 6.939203 7.351959 23 6 0 1.049655 5.495452 8.874065 24 6 0 1.314176 6.747654 9.348836 25 6 0 0.937962 7.291314 10.666854 26 6 0 0.268663 6.512007 11.616528 27 6 0 -0.078756 7.037715 12.848041 28 6 0 0.241575 8.363924 13.153327 29 6 0 0.910789 9.151744 12.213435 30 6 0 1.253412 8.616114 10.983750 31 6 0 -0.115882 8.912715 14.429310 32 1 0 4.496712 5.456371 0.509038 33 1 0 5.909698 8.892006 2.388630 34 1 0 0.829906 6.474751 4.644908 35 1 0 -0.578239 10.415028 4.498076 36 1 0 3.615499 8.436266 6.690833 37 1 0 0.527512 4.685053 9.359746 38 1 0 0.014783 5.481112 11.398217 39 1 0 -0.597022 6.426374 13.577626 40 1 0 1.158797 10.179895 12.450649 41 1 0 1.771644 9.219638 10.249422 42 1 0 5.255225 8.280351 4.805176 43 1 0 5.586400 6.550792 5.045160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220746 0.000000 3 F 5.967679 5.278149 0.000000 4 O 2.844510 4.940494 4.201229 0.000000 5 H 3.741702 5.163751 4.307083 0.981322 0.000000 6 N 7.591483 7.083861 4.047271 4.790712 4.066502 7 N 5.582205 6.116243 4.041825 2.738444 1.906961 8 N 5.633750 6.232463 2.971624 2.935219 2.479357 9 N 2.563262 5.673792 5.372886 4.200645 5.166706 10 N 9.355936 11.814171 12.314227 11.745543 12.724673 11 C 6.831498 6.636543 4.507037 3.998214 3.126595 12 C 6.899413 6.813627 2.997381 4.226119 3.719384 13 C 4.677084 6.147580 2.760000 2.414343 2.473614 14 C 3.359425 4.913991 2.964416 1.380145 1.915425 15 C 3.709894 3.696439 2.423665 2.484209 2.965983 16 C 3.605594 2.336963 3.596612 2.815972 3.210441 17 C 4.713328 1.342805 3.982359 4.138368 4.429012 18 C 5.633811 2.404867 3.561726 5.052715 5.373234 19 C 5.819274 3.570678 2.342940 4.847868 5.134002 20 C 5.125013 4.060428 1.354729 3.792967 4.076229 21 C 2.870410 4.867711 3.269068 2.402091 3.218725 22 C 1.744267 5.041723 4.696202 2.907209 3.875393 23 C 1.715764 6.063075 7.087747 4.512091 5.438741 24 C 2.544561 6.213658 6.692873 4.943295 5.918779 25 C 3.990885 7.240307 7.745853 6.397006 7.375182 26 C 4.709670 8.104238 9.079980 7.369860 8.334248 27 C 6.083391 9.192930 10.122862 8.699842 9.670896 28 C 6.771022 9.507754 10.014769 9.167004 10.146344 29 C 6.299686 8.789663 8.827939 8.412776 9.382866 30 C 4.983863 7.644868 7.616186 7.029395 7.998895 31 C 8.201207 10.768122 11.271607 10.593331 11.572608 32 H 7.345231 6.948438 5.483618 4.581206 3.629065 33 H 7.405490 7.246426 2.706507 4.916250 4.563274 34 H 3.021477 2.588092 4.470584 2.445989 2.848042 35 H 6.255897 2.677680 4.492537 6.023238 6.394732 36 H 3.736152 5.610529 3.078933 3.329038 4.064698 37 H 2.446090 6.671969 8.121908 5.281447 6.152274 38 H 4.435973 8.097945 9.415709 7.231898 8.163727 39 H 6.781258 9.945379 11.136438 9.495870 10.454260 40 H 7.123351 9.275123 8.969592 9.025117 9.977521 41 H 4.914456 7.234726 6.692250 6.572838 7.515214 42 H 5.277475 6.488759 2.223848 3.351403 3.508836 43 H 4.675107 6.978204 3.801615 2.605727 2.691917 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205889 6.633330 6.149489 0.000000 10 N 15.708920 14.235966 13.659729 7.611355 0.000000 11 C 1.352959 1.319441 2.091048 7.838145 15.439421 12 C 1.319575 2.198232 1.340989 7.206064 14.606488 13 C 3.609248 2.432410 1.453181 4.884061 12.306702 14 C 4.483717 2.896925 2.443664 3.775376 11.367023 15 C 4.978717 3.819128 3.322578 3.615656 10.989496 16 C 5.603231 4.324006 4.244569 4.046850 11.163258 17 C 6.212283 5.294710 5.184990 4.846546 11.415147 18 C 6.498143 5.967614 5.559056 5.113897 11.273801 19 C 5.737207 5.444138 4.775518 5.062389 11.470355 20 C 4.826497 4.347757 3.566394 4.539215 11.488867 21 C 5.803507 4.364684 3.775942 2.407844 9.942345 22 C 7.095601 5.405846 5.046439 1.298653 8.870163 23 C 9.185333 7.243977 7.167334 2.302057 7.769844 24 C 9.314510 7.569916 7.250392 1.377246 6.861856 25 C 10.647111 8.982373 8.576083 2.457541 5.387464 26 C 11.821642 10.041732 9.746746 3.742255 4.826925 27 C 13.057459 11.341449 10.977532 4.877228 3.506011 28 C 13.241555 11.693425 11.178503 5.071668 2.591397 29 C 12.211901 10.805452 10.181040 4.217660 3.507820 30 C 10.884092 9.434163 8.843585 2.833514 4.829293 31 C 14.601734 13.098205 12.546181 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598941 16.208662 33 H 2.146982 3.227233 2.130130 7.349051 14.522977 34 H 5.892798 4.291802 4.494400 4.141965 11.258959 35 H 7.542668 7.051165 6.639945 5.535664 11.013569 36 H 6.064799 4.910195 4.056505 2.556921 9.689387 37 H 10.036769 8.013090 8.054159 3.344692 7.737967 38 H 11.858797 9.955401 9.802879 4.102065 5.627721 39 H 13.965211 12.178876 11.884074 5.842890 3.486026 40 H 12.533824 11.280687 10.550630 4.846734 3.489227 41 H 10.109260 8.807012 8.109485 2.452351 5.647423 42 H 3.933100 3.308151 2.067124 4.951241 12.111552 43 H 4.152060 2.772498 2.082460 5.053934 12.336925 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074971 3.610970 1.516145 0.000000 15 C 4.744118 4.148342 2.689486 1.559412 0.000000 16 C 5.148375 5.061403 3.900198 2.590411 1.483027 17 C 5.898650 5.761712 4.990705 3.821322 2.454547 18 C 6.479603 5.908863 5.304312 4.364642 2.818377 19 C 5.932089 4.986537 4.493240 3.867050 2.425009 20 C 4.977438 3.930436 3.169658 2.667489 1.472953 21 C 5.512545 4.808307 2.595594 1.470846 1.576709 22 C 6.628149 6.181009 3.869492 2.619199 2.688717 23 C 8.499792 8.397641 6.063991 4.791330 4.901585 24 C 8.811844 8.385937 6.018479 4.834574 4.749229 25 C 10.215347 9.658329 7.290816 6.184999 5.984873 26 C 11.294863 10.883504 8.486377 7.339917 7.198771 27 C 12.588241 12.073668 9.681888 8.584751 8.372969 28 C 12.909455 12.179321 9.844649 8.843417 8.523542 29 C 11.984572 11.104855 8.841262 7.917961 7.532609 30 C 10.620208 9.802133 7.517141 6.550546 6.205273 31 C 14.306908 13.515017 11.200015 10.235881 9.880298 32 H 1.080490 3.134472 4.463575 4.897941 5.530112 33 H 3.148471 1.079844 2.882884 4.049573 4.422116 34 H 5.199256 5.469914 4.173252 2.767722 2.221494 35 H 7.546463 6.960257 6.336214 5.359806 3.803003 36 H 5.990073 4.919452 2.755285 2.180298 2.208191 37 H 9.263033 9.314747 7.004028 5.731557 5.879565 38 H 11.217592 11.002646 8.605299 7.405459 7.369514 39 H 13.435919 13.014567 10.605655 9.483116 9.308595 40 H 12.417389 11.380504 9.210886 8.390243 7.932158 41 H 9.948688 8.986650 6.786939 5.913921 5.502126 42 H 4.146700 2.668393 1.085569 2.172793 2.893176 43 H 3.889210 3.185359 1.093144 2.118470 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412677 1.450528 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351917 1.328590 0.000000 21 C 2.641264 3.735092 4.062468 3.636595 2.647862 22 C 3.126232 4.172567 4.688774 4.610253 3.885676 23 C 4.788630 5.656903 6.389675 6.669606 6.161584 24 C 4.880488 5.632721 6.062406 6.221653 5.788347 25 C 6.132378 6.712369 6.954216 7.133687 6.846960 26 C 7.190438 7.746772 8.098692 8.397998 8.142810 27 C 8.396733 8.852403 9.070936 9.366361 9.200265 28 C 8.689653 9.057707 9.053322 9.246459 9.153798 29 C 7.843631 8.196865 8.050554 8.119740 8.027958 30 C 6.538158 6.990901 6.941535 6.986774 6.796247 31 C 10.051255 10.348490 10.260589 10.456188 10.431040 32 H 5.705322 6.392919 7.101130 6.700026 5.841393 33 H 5.500829 6.100586 5.994893 4.900462 3.901620 34 H 1.081341 2.107277 3.396929 3.837036 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480395 4.387891 4.377979 3.701240 2.720770 37 H 5.620434 6.437501 7.258129 7.640168 7.172862 38 H 7.230343 7.850328 8.384976 8.760447 8.453163 39 H 9.249819 9.700165 9.989626 10.349460 10.190793 40 H 8.343185 8.616561 8.292759 8.270840 8.245860 41 H 5.999425 6.438394 6.245483 6.145787 5.942133 42 H 4.296113 5.227123 5.242667 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520166 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861982 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727612 3.027283 2.508198 1.398986 27 C 7.280782 5.975367 4.409578 3.777411 2.419836 28 C 7.444430 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510027 4.953701 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820179 7.723171 6.625475 5.704715 4.230319 32 H 6.345752 7.349114 9.047508 9.483563 10.918468 33 H 5.014589 6.460601 8.787346 8.611709 9.788226 34 H 2.965308 3.098450 4.346617 4.736658 6.078017 35 H 4.883923 5.320168 6.782444 6.368731 7.078861 36 H 1.084839 2.122476 4.471962 3.900317 4.928373 37 H 4.931565 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853565 2.728097 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035151 2.670400 2.141893 42 H 2.762173 4.151187 6.480612 6.206921 7.346851 43 H 3.051761 4.063335 6.029619 6.067313 7.332107 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931769 13.254680 13.654234 12.787006 11.411510 33 H 11.074284 12.194230 12.177240 11.026484 9.779222 34 H 6.994274 8.272484 8.735462 8.028414 6.704156 35 H 8.162303 9.020956 8.932665 7.958634 6.975314 36 H 6.258319 7.315372 7.290571 6.190840 4.903155 37 H 2.915103 4.250974 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730528 9.738341 8.632250 7.368990 43 H 8.453563 9.654846 9.879118 8.944857 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066396 0.000000 33 H 13.464249 4.163290 0.000000 34 H 10.127818 5.620319 6.061204 0.000000 35 H 10.054856 8.139768 6.990184 4.186910 0.000000 36 H 8.604314 6.918880 4.896938 3.974026 5.129437 37 H 6.632312 9.730597 9.760268 5.052144 7.595468 38 H 4.580447 11.775505 11.294108 6.874513 8.503361 39 H 2.671845 14.059695 13.176128 9.046099 9.917053 40 H 2.673134 13.268588 11.201515 8.646725 8.143464 41 H 4.596566 10.791814 8.889482 6.311248 6.326839 42 H 11.039593 5.196827 2.577237 4.782188 6.219361 43 H 11.231962 4.791824 3.555693 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622503 2.247657 0.000000 39 H 8.319429 4.699711 2.453090 0.000000 40 H 6.500085 6.336047 4.949236 4.294403 0.000000 41 H 4.083752 4.785588 4.287524 4.948721 2.478523 42 H 2.503739 7.484754 8.875029 10.707095 8.879316 43 H 3.185546 6.905722 8.517539 10.538177 9.360306 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982797 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186521 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990738735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000009 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2849 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1189 250. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 -0.000000005 -0.000000253 2 9 0.000000507 0.000001452 -0.000000234 3 9 0.000001451 -0.000000181 0.000000298 4 8 -0.000000572 -0.000000275 -0.000000308 5 1 -0.000000504 -0.000000027 0.000000123 6 7 0.000000409 -0.000000284 0.000000045 7 7 0.000000136 -0.000000540 -0.000000030 8 7 0.000000208 -0.000000452 0.000000119 9 7 -0.000000149 -0.000000188 0.000000038 10 7 -0.000000090 -0.000000042 -0.000000025 11 6 -0.000000115 -0.000000610 0.000000347 12 6 0.000000331 -0.000000640 0.000000497 13 6 0.000000023 -0.000000895 0.000000082 14 6 0.000000128 0.000000248 0.000000000 15 6 0.000000316 -0.000000625 -0.000000157 16 6 -0.000000206 0.000000876 -0.000000238 17 6 0.000000642 0.000001475 -0.000000144 18 6 0.000000950 0.000000459 0.000000277 19 6 0.000000621 0.000001034 0.000000029 20 6 0.000000808 0.000000009 0.000000512 21 6 0.000000099 -0.000000472 0.000000381 22 6 -0.000000180 0.000000054 -0.000000033 23 6 -0.000000905 0.000000279 -0.000000441 24 6 -0.000000433 0.000000087 -0.000000163 25 6 -0.000000426 0.000000106 -0.000000149 26 6 -0.000000781 0.000000162 -0.000000388 27 6 -0.000000745 0.000000425 -0.000000068 28 6 -0.000000316 -0.000000041 0.000000049 29 6 0.000000055 -0.000000090 0.000000254 30 6 -0.000000030 -0.000000234 0.000000012 31 6 -0.000000147 -0.000000014 -0.000000376 32 1 -0.000000117 -0.000000162 -0.000000053 33 1 0.000000788 -0.000000770 0.000000488 34 1 -0.000000128 0.000000634 -0.000000244 35 1 0.000001425 0.000001121 0.000000010 36 1 0.000000338 -0.000000388 0.000000159 37 1 -0.000001259 0.000000309 -0.000000464 38 1 -0.000001182 0.000000286 -0.000000418 39 1 -0.000001000 0.000000285 -0.000000421 40 1 0.000000464 -0.000000298 0.000000174 41 1 0.000000324 -0.000000212 0.000000131 42 1 0.000000434 -0.000000817 0.000000386 43 1 -0.000000186 -0.000001039 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000151 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= 3.82D-11 DEPred=-1.37D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00296 0.00477 0.00734 0.01093 Eigenvalues --- 0.01307 0.01478 0.01594 0.01681 0.01817 Eigenvalues --- 0.01900 0.01914 0.01989 0.02095 0.02109 Eigenvalues --- 0.02122 0.02170 0.02175 0.02210 0.02217 Eigenvalues --- 0.02233 0.02244 0.02252 0.02301 0.02418 Eigenvalues --- 0.02511 0.02556 0.02576 0.02621 0.02696 Eigenvalues --- 0.02915 0.03902 0.04584 0.05163 0.05697 Eigenvalues --- 0.05850 0.05891 0.06583 0.06701 0.07481 Eigenvalues --- 0.08195 0.08447 0.09208 0.10348 0.12172 Eigenvalues --- 0.13035 0.13367 0.15707 0.15829 0.15995 Eigenvalues --- 0.15998 0.16001 0.16006 0.16026 0.16105 Eigenvalues --- 0.16639 0.17885 0.18769 0.19682 0.21066 Eigenvalues --- 0.21896 0.22520 0.22739 0.22877 0.23724 Eigenvalues --- 0.23883 0.24263 0.24324 0.24536 0.25001 Eigenvalues --- 0.25147 0.25549 0.25911 0.26880 0.27980 Eigenvalues --- 0.28742 0.29724 0.30792 0.31691 0.32527 Eigenvalues --- 0.33128 0.34127 0.34355 0.34987 0.35059 Eigenvalues --- 0.35297 0.35350 0.35402 0.35461 0.35478 Eigenvalues --- 0.35503 0.35566 0.35655 0.35762 0.35892 Eigenvalues --- 0.36016 0.36247 0.36675 0.40712 0.41070 Eigenvalues --- 0.42625 0.42772 0.44784 0.46059 0.46308 Eigenvalues --- 0.46853 0.47929 0.48493 0.49123 0.49704 Eigenvalues --- 0.50081 0.51415 0.51658 0.52716 0.53562 Eigenvalues --- 0.54596 0.56330 0.57154 0.59023 0.60432 Eigenvalues --- 0.64890 0.67340 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.68436788D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04677 0.95323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.319657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683771 5.295341 7.292389 2 9 0 -1.137264 7.903277 3.757352 3 9 0 3.818445 9.714437 3.897112 4 8 0 3.133868 5.686784 4.876764 5 1 0 3.390445 5.429205 3.965274 6 7 0 5.357709 7.367973 0.980740 7 7 0 4.538662 5.974609 2.543781 8 7 0 5.011176 7.105351 3.122087 9 7 0 2.005104 7.550185 8.468287 10 7 0 -0.404187 9.354720 15.459115 11 6 0 4.766601 6.183707 1.261110 12 6 0 5.489168 7.921427 2.171406 13 6 0 4.924871 7.275099 4.562737 14 6 0 3.516372 7.001180 5.052424 15 6 0 2.372899 8.051384 4.906471 16 6 0 1.033186 7.531604 4.539914 17 6 0 0.076973 8.365146 4.097104 18 6 0 0.271849 9.797736 4.214311 19 6 0 1.548567 10.216215 4.189076 20 6 0 2.585769 9.405059 4.366247 21 6 0 3.014540 7.630053 6.283712 22 6 0 2.263969 6.939205 7.351957 23 6 0 1.049641 5.495457 8.874059 24 6 0 1.314170 6.747657 9.348834 25 6 0 0.937961 7.291316 10.666854 26 6 0 0.268639 6.512016 11.616519 27 6 0 -0.078773 7.037723 12.848035 28 6 0 0.241587 8.363922 13.153332 29 6 0 0.910822 9.151734 12.213449 30 6 0 1.253439 8.616106 10.983761 31 6 0 -0.115864 8.912712 14.429317 32 1 0 4.496748 5.456352 0.509051 33 1 0 5.909652 8.892031 2.388625 34 1 0 0.829912 6.474742 4.644892 35 1 0 -0.578251 10.415013 4.498067 36 1 0 3.615487 8.436274 6.690832 37 1 0 0.527495 4.685060 9.359739 38 1 0 0.014736 5.481129 11.398199 39 1 0 -0.597057 6.426389 13.577612 40 1 0 1.158852 10.179878 12.450672 41 1 0 1.771688 9.219624 10.249441 42 1 0 5.255221 8.280361 4.805178 43 1 0 5.586403 6.550804 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844513 4.940495 4.201231 0.000000 5 H 3.741704 5.163759 4.307092 0.981322 0.000000 6 N 7.591478 7.083840 4.047277 4.790706 4.066496 7 N 5.582212 6.116261 4.041848 2.738448 1.906964 8 N 5.633753 6.232460 2.971633 2.935218 2.479354 9 N 2.563262 5.673804 5.372879 4.200644 5.166706 10 N 9.355936 11.814201 12.314216 11.745541 12.724672 11 C 6.831498 6.636547 4.507057 3.998213 3.126593 12 C 6.899409 6.813601 2.997376 4.226112 3.719378 13 C 4.677091 6.147580 2.760001 2.414343 2.473611 14 C 3.359428 4.913992 2.964415 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965986 16 C 3.605587 2.336963 3.596612 2.815971 3.210446 17 C 4.713317 1.342805 3.982360 4.138369 4.429021 18 C 5.633796 2.404867 3.561727 5.052714 5.373242 19 C 5.819265 3.570680 2.342941 4.847870 5.134011 20 C 5.125007 4.060428 1.354729 3.792968 4.076236 21 C 2.870410 4.867712 3.269064 2.402090 3.218725 22 C 1.744267 5.041726 4.696196 2.907209 3.875393 23 C 1.715764 6.063072 7.087740 4.512092 5.438743 24 C 2.544561 6.213667 6.692865 4.943295 5.918780 25 C 3.990885 7.240323 7.745845 6.397005 7.375182 26 C 4.709671 8.104238 9.079970 7.369861 8.334249 27 C 6.083392 9.192937 10.122851 8.699842 9.670897 28 C 6.771022 9.507779 10.014760 9.167003 10.146343 29 C 6.299686 8.789703 8.827931 8.412773 9.382864 30 C 4.983863 7.644905 7.616179 7.029392 7.998893 31 C 8.201207 10.768150 11.271596 10.593330 11.572606 32 H 7.345233 6.948453 5.483643 4.581207 3.629066 33 H 7.405482 7.246384 2.706480 4.916240 4.563266 34 H 3.021474 2.588092 4.470585 2.445987 2.848044 35 H 6.255879 2.677680 4.492537 6.023237 6.394740 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281449 6.152275 38 H 4.435974 8.097928 9.415699 7.231901 8.163729 39 H 6.781259 9.945377 11.136426 9.495871 10.454262 40 H 7.123351 9.275175 8.969585 9.025113 9.977519 41 H 4.914456 7.234776 6.692244 6.572834 7.515211 42 H 5.277482 6.488759 2.223845 3.351403 3.508834 43 H 4.675119 6.978205 3.801615 2.605728 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633335 6.149487 0.000000 10 N 15.708913 14.235967 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206055 14.606477 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483711 2.896932 2.443663 3.775375 11.367021 15 C 4.978705 3.819140 3.322575 3.615661 10.989504 16 C 5.603213 4.324020 4.244565 4.046861 11.163277 17 C 6.212266 5.294728 5.184988 4.846555 11.415169 18 C 6.498130 5.967635 5.559057 5.113900 11.273816 19 C 5.737200 5.444161 4.775521 5.062390 11.470362 20 C 4.826492 4.347777 3.566397 4.539213 11.488868 21 C 5.803502 4.364691 3.775942 2.407843 9.942343 22 C 7.095595 5.405852 5.046439 1.298653 8.870162 23 C 9.185328 7.243982 7.167335 2.302057 7.769845 24 C 9.314505 7.569921 7.250391 1.377245 6.861856 25 C 10.647106 8.982377 8.576081 2.457541 5.387463 26 C 11.821637 10.041737 9.746747 3.742255 4.826925 27 C 13.057453 11.341454 10.977532 4.877228 3.506010 28 C 13.241549 11.693428 11.178500 5.071668 2.591397 29 C 12.211894 10.805454 10.181033 4.217660 3.507820 30 C 10.884085 9.434165 8.843579 2.833514 4.829293 31 C 14.601727 13.098207 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598945 16.208666 33 H 2.146982 3.227234 2.130130 7.349036 14.522960 34 H 5.892777 4.291810 4.494393 4.141981 11.258983 35 H 7.542656 7.051186 6.639945 5.535667 11.013587 36 H 6.064796 4.910201 4.056506 2.556918 9.689382 37 H 10.036764 8.013095 8.054161 3.344692 7.737968 38 H 11.858794 9.955408 9.802884 4.102065 5.627721 39 H 13.965207 12.178881 11.884076 5.842890 3.486026 40 H 12.533816 11.280687 10.550621 4.846733 3.489227 41 H 10.109252 8.807012 8.109476 2.452350 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111544 43 H 4.152062 2.772487 2.082460 5.053931 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074972 3.610962 1.516145 0.000000 15 C 4.744121 4.148325 2.689486 1.559411 0.000000 16 C 5.148376 5.061381 3.900197 2.590412 1.483027 17 C 5.898656 5.761689 4.990705 3.821323 2.454547 18 C 6.479614 5.908842 5.304311 4.364641 2.818376 19 C 5.932103 4.986521 4.493242 3.867051 2.425010 20 C 4.977450 3.930422 3.169659 2.667489 1.472953 21 C 5.512546 4.808300 2.595595 1.470846 1.576710 22 C 6.628149 6.181002 3.869493 2.619200 2.688719 23 C 8.499793 8.397636 6.063995 4.791332 4.901584 24 C 8.811845 8.385930 6.018479 4.834574 4.749232 25 C 10.215347 9.658321 7.290814 6.184999 5.984878 26 C 11.294864 10.883498 8.486380 7.339918 7.198771 27 C 12.588242 12.073662 9.681889 8.584751 8.372971 28 C 12.909456 12.179311 9.844644 8.843416 8.523549 29 C 11.984571 11.104843 8.841253 7.917958 7.532620 30 C 10.620208 9.802122 7.517132 6.550543 6.205285 31 C 14.306908 13.515007 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463575 4.897945 5.530120 33 H 3.148471 1.079844 2.882885 4.049560 4.422088 34 H 5.199250 5.469890 4.173250 2.767722 2.221494 35 H 7.546474 6.960237 6.336213 5.359805 3.803002 36 H 5.990075 4.919447 2.755286 2.180298 2.208191 37 H 9.263032 9.314742 7.004032 5.731559 5.879563 38 H 11.217594 11.002644 8.605307 7.405462 7.369510 39 H 13.435920 13.014562 10.605658 9.483117 9.308595 40 H 12.417388 11.380490 9.210872 8.390238 7.932173 41 H 9.948688 8.986636 6.786925 5.913916 5.502142 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889205 3.185366 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172569 4.688771 4.610251 3.885673 23 C 4.788630 5.656899 6.389665 6.669599 6.161578 24 C 4.880496 5.632726 6.062404 6.221651 5.788344 25 C 6.132390 6.712379 6.954219 7.133687 6.846958 26 C 7.190440 7.746770 8.098683 8.397989 8.142803 27 C 8.396740 8.852407 9.070931 9.366355 9.200260 28 C 8.689669 9.057724 9.053333 9.246463 9.153798 29 C 7.843656 8.196895 8.050579 8.119754 8.027963 30 C 6.538182 6.990930 6.941558 6.986787 6.796252 31 C 10.051272 10.348510 10.260602 10.456194 10.431040 32 H 5.705330 6.392935 7.101151 6.700049 5.841412 33 H 5.500794 6.100546 5.994853 4.900424 3.901588 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701234 2.720764 37 H 5.620432 6.437495 7.258116 7.640159 7.172855 38 H 7.230336 7.850313 8.384954 8.760430 8.453152 39 H 9.249820 9.700161 9.989614 10.349449 10.190785 40 H 8.343215 8.616602 8.292796 8.270863 8.245869 41 H 5.999458 6.438435 6.245520 6.145812 5.942144 42 H 4.296112 5.227122 5.242666 4.226867 2.929775 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345756 7.349117 9.047510 9.483567 10.918472 33 H 5.014576 6.460589 8.787336 8.611696 9.788212 34 H 2.965312 3.098459 4.346623 4.736672 6.078034 35 H 4.883920 5.320164 6.782431 6.368728 7.078864 36 H 1.084839 2.122475 4.471962 3.900316 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206921 7.346849 43 H 3.051763 4.063337 6.029626 6.067313 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787011 11.411514 33 H 11.074274 12.194218 12.177224 11.026465 9.779204 34 H 6.994284 8.272497 8.735484 8.028443 6.704184 35 H 8.162290 9.020949 8.932677 7.958664 6.975341 36 H 6.258319 7.315371 7.290566 6.190832 4.903147 37 H 2.915104 4.250975 5.292175 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624813 9.730528 9.738335 8.632240 7.368980 43 H 8.453568 9.654848 9.879111 8.944841 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464232 4.163290 0.000000 34 H 10.127841 5.620319 6.061171 0.000000 35 H 10.054872 8.139790 6.990144 4.186910 0.000000 36 H 8.604309 6.918885 4.896927 3.974029 5.129431 37 H 6.632313 9.730598 9.760260 5.052149 7.595452 38 H 4.580447 11.775508 11.294101 6.874513 8.503332 39 H 2.671845 14.059698 13.176118 9.046108 9.917036 40 H 2.673134 13.268593 11.201493 8.646759 8.143510 41 H 4.596565 10.791819 8.889460 6.311283 6.326885 42 H 11.039586 5.196828 2.577238 4.782187 6.219361 43 H 11.231953 4.791817 3.555705 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622506 2.247658 0.000000 39 H 8.319429 4.699712 2.453089 0.000000 40 H 6.500075 6.336048 4.949236 4.294403 0.000000 41 H 4.083740 4.785589 4.287524 4.948721 2.478523 42 H 2.503742 7.484758 8.875038 10.707098 8.879300 43 H 3.185549 6.905730 8.517553 10.538183 9.360284 41 42 43 41 H 0.000000 42 H 6.531248 0.000000 43 H 6.982774 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989762401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1948 59. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000816 0.000000117 -0.000000269 2 9 0.000000480 0.000001552 -0.000000230 3 9 0.000001028 -0.000000285 0.000000364 4 8 -0.000000516 -0.000000122 -0.000000053 5 1 -0.000000476 -0.000000136 -0.000000191 6 7 0.000000420 -0.000000472 0.000000448 7 7 -0.000000215 -0.000000468 0.000000023 8 7 0.000000226 -0.000000539 0.000000227 9 7 -0.000000128 -0.000000117 -0.000000027 10 7 -0.000000186 0.000000096 0.000000143 11 6 0.000000043 -0.000000286 0.000000041 12 6 0.000000531 -0.000000654 0.000000110 13 6 0.000000109 -0.000000725 0.000000194 14 6 -0.000000094 -0.000000372 0.000000080 15 6 0.000000420 0.000000295 0.000000161 16 6 0.000000214 0.000000588 -0.000000098 17 6 0.000000325 0.000000898 -0.000000156 18 6 0.000001106 0.000001118 0.000000041 19 6 0.000001278 0.000000282 0.000000284 20 6 0.000000703 0.000000236 0.000000144 21 6 0.000000045 -0.000000183 0.000000045 22 6 -0.000000267 -0.000000056 -0.000000045 23 6 -0.000000941 0.000000178 -0.000000318 24 6 -0.000000504 0.000000016 -0.000000177 25 6 -0.000000439 0.000000003 -0.000000155 26 6 -0.000000813 0.000000167 -0.000000212 27 6 -0.000000674 0.000000208 -0.000000259 28 6 -0.000000285 0.000000080 -0.000000033 29 6 0.000000026 -0.000000183 0.000000074 30 6 0.000000008 -0.000000016 0.000000071 31 6 -0.000000102 -0.000000138 -0.000000369 32 1 -0.000000199 -0.000000167 -0.000000012 33 1 0.000000861 -0.000000881 0.000000473 34 1 -0.000000202 0.000000684 -0.000000223 35 1 0.000001156 0.000001221 0.000000060 36 1 0.000000300 -0.000000517 0.000000216 37 1 -0.000001235 0.000000341 -0.000000444 38 1 -0.000001113 0.000000287 -0.000000406 39 1 -0.000000966 0.000000267 -0.000000371 40 1 0.000000405 -0.000000229 0.000000162 41 1 0.000000256 -0.000000216 0.000000125 42 1 0.000000440 -0.000000854 0.000000346 43 1 -0.000000213 -0.000001019 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001552 RMS 0.000000486 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 0.000000042 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= -2.46D-11 DEPred=-6.32D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00215 0.00340 0.00694 0.01089 Eigenvalues --- 0.01297 0.01497 0.01584 0.01630 0.01816 Eigenvalues --- 0.01902 0.01915 0.02009 0.02098 0.02111 Eigenvalues --- 0.02122 0.02170 0.02174 0.02208 0.02212 Eigenvalues --- 0.02232 0.02237 0.02249 0.02299 0.02397 Eigenvalues --- 0.02506 0.02551 0.02569 0.02609 0.02701 Eigenvalues --- 0.02906 0.03805 0.04468 0.05215 0.05705 Eigenvalues --- 0.05836 0.05884 0.06560 0.06731 0.07473 Eigenvalues --- 0.08174 0.08521 0.09255 0.10461 0.11912 Eigenvalues --- 0.13051 0.14287 0.15642 0.15845 0.15992 Eigenvalues --- 0.15999 0.16001 0.16007 0.16027 0.16127 Eigenvalues --- 0.16683 0.17854 0.18840 0.19744 0.21030 Eigenvalues --- 0.21856 0.22400 0.22791 0.22870 0.23809 Eigenvalues --- 0.23870 0.24261 0.24343 0.24528 0.24995 Eigenvalues --- 0.25201 0.25829 0.26238 0.26744 0.27848 Eigenvalues --- 0.29029 0.29723 0.30867 0.31706 0.32593 Eigenvalues --- 0.33114 0.34192 0.34372 0.34998 0.35066 Eigenvalues --- 0.35315 0.35348 0.35418 0.35459 0.35483 Eigenvalues --- 0.35536 0.35612 0.35647 0.35741 0.35892 Eigenvalues --- 0.36015 0.36249 0.36695 0.40773 0.40996 Eigenvalues --- 0.42698 0.42798 0.44463 0.46061 0.46313 Eigenvalues --- 0.46879 0.48102 0.48509 0.49045 0.49754 Eigenvalues --- 0.50155 0.51395 0.51652 0.52608 0.53475 Eigenvalues --- 0.54573 0.56308 0.56991 0.59034 0.60266 Eigenvalues --- 0.64880 0.67395 1.31459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.78941962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79776 0.20224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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-0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.652398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295346 7.292381 2 9 0 -1.137261 7.903294 3.757341 3 9 0 3.818452 9.714439 3.897118 4 8 0 3.133862 5.686785 4.876761 5 1 0 3.390447 5.429203 3.965275 6 7 0 5.357705 7.367967 0.980743 7 7 0 4.538680 5.974595 2.543788 8 7 0 5.011179 7.105345 3.122091 9 7 0 2.005102 7.550184 8.468286 10 7 0 -0.404173 9.354714 15.459121 11 6 0 4.766614 6.183694 1.261116 12 6 0 5.489159 7.921425 2.171407 13 6 0 4.924871 7.275096 4.562740 14 6 0 3.516369 7.001179 5.052423 15 6 0 2.372899 8.051387 4.906469 16 6 0 1.033185 7.531612 4.539907 17 6 0 0.076976 8.365158 4.097097 18 6 0 0.271856 9.797747 4.214308 19 6 0 1.548574 10.216223 4.189078 20 6 0 2.585774 9.405063 4.366249 21 6 0 3.014536 7.630053 6.283711 22 6 0 2.263961 6.939206 7.351954 23 6 0 1.049623 5.495463 8.874052 24 6 0 1.314162 6.747658 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268663 6.512007 11.616530 27 6 0 -0.078746 7.037713 12.848047 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910802 9.151739 12.213441 30 6 0 1.253415 8.616113 10.983751 31 6 0 -0.115854 8.912707 14.429321 32 1 0 4.496770 5.456333 0.509060 33 1 0 5.909630 8.892036 2.388623 34 1 0 0.829908 6.474750 4.644881 35 1 0 -0.578243 10.415025 4.498064 36 1 0 3.615484 8.436271 6.690833 37 1 0 0.527467 4.685068 9.359729 38 1 0 0.014779 5.481113 11.398218 39 1 0 -0.597009 6.426371 13.577633 40 1 0 1.158816 10.179889 12.450657 41 1 0 1.771645 9.219637 10.249423 42 1 0 5.255221 8.280357 4.805182 43 1 0 5.586400 6.550800 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940496 4.201233 0.000000 5 H 3.741706 5.163768 4.307097 0.981322 0.000000 6 N 7.591474 7.083831 4.047279 4.790700 4.066490 7 N 5.582216 6.116281 4.041863 2.738451 1.906965 8 N 5.633755 6.232462 2.971638 2.935217 2.479352 9 N 2.563262 5.673811 5.372878 4.200644 5.166707 10 N 9.355936 11.814216 12.314215 11.745541 12.724672 11 C 6.831498 6.636558 4.507069 3.998210 3.126590 12 C 6.899405 6.813586 2.997371 4.226107 3.719372 13 C 4.677094 6.147580 2.760002 2.414343 2.473609 14 C 3.359430 4.913993 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605583 2.336963 3.596613 2.815972 3.210453 17 C 4.713312 1.342805 3.982360 4.138370 4.429029 18 C 5.633790 2.404866 3.561727 5.052715 5.373250 19 C 5.819260 3.570679 2.342941 4.847870 5.134018 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870411 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063072 7.087739 4.512094 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918781 25 C 3.990885 7.240333 7.745844 6.397005 7.375183 26 C 4.709671 8.104268 9.079973 7.369860 8.334249 27 C 6.083392 9.192966 10.122853 8.699842 9.670897 28 C 6.771022 9.507792 10.014759 9.167003 10.146344 29 C 6.299686 8.789699 8.827927 8.412774 9.382865 30 C 4.983863 7.644897 7.616175 7.029393 7.998895 31 C 8.201207 10.768164 11.271595 10.593330 11.572607 32 H 7.345233 6.948471 5.483659 4.581205 3.629064 33 H 7.405476 7.246356 2.706460 4.916233 4.563258 34 H 3.021472 2.588092 4.470585 2.445988 2.848050 35 H 6.255872 2.677679 4.492537 6.023237 6.394747 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671960 8.121900 5.281451 6.152278 38 H 4.435974 8.097972 9.415704 7.231899 8.163729 39 H 6.781259 9.945416 11.136429 9.495870 10.454261 40 H 7.123350 9.275160 8.969579 9.025114 9.977520 41 H 4.914456 7.234751 6.692237 6.572836 7.515213 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675124 6.978206 3.801615 2.605730 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606472 13 C 3.609248 2.432409 1.453180 4.884057 12.306691 14 C 4.483707 2.896937 2.443663 3.775375 11.367020 15 C 4.978700 3.819153 3.322577 3.615664 10.989507 16 C 5.603205 4.324036 4.244566 4.046867 11.163285 17 C 6.212258 5.294748 5.184990 4.846560 11.415180 18 C 6.498126 5.967656 5.559061 5.113903 11.273824 19 C 5.737199 5.444181 4.775526 5.062391 11.470366 20 C 4.826490 4.347794 3.566401 4.539214 11.488870 21 C 5.803499 4.364697 3.775942 2.407842 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167336 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041738 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241545 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805458 10.181034 4.217660 3.507820 30 C 10.884082 9.434170 8.843580 2.833514 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522951 34 H 5.892766 4.291822 4.494393 4.141988 11.258993 35 H 7.542652 7.051206 6.639949 5.535670 11.013597 36 H 6.064795 4.910206 4.056507 2.556916 9.689379 37 H 10.036760 8.013099 8.054162 3.344692 7.737967 38 H 11.858788 9.955407 9.802877 4.102065 5.627721 39 H 13.965202 12.178880 11.884070 5.842890 3.486026 40 H 12.533814 11.280692 10.550623 4.846733 3.489227 41 H 10.109250 8.807019 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111540 43 H 4.152065 2.772481 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148316 2.689486 1.559411 0.000000 16 C 5.148382 5.061368 3.900197 2.590412 1.483027 17 C 5.898667 5.761675 4.990706 3.821323 2.454547 18 C 6.479627 5.908831 5.304312 4.364642 2.818376 19 C 5.932118 4.986511 4.493243 3.867051 2.425010 20 C 4.977462 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018478 4.834575 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984881 26 C 11.294864 10.883491 8.486373 7.339917 7.198779 27 C 12.588241 12.073655 9.681882 8.584750 8.372978 28 C 12.909456 12.179306 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841253 7.917958 7.532619 30 C 10.620210 9.802119 7.517134 6.550544 6.205282 31 C 14.306909 13.515002 11.200005 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049551 4.422070 34 H 5.199253 5.469877 4.173250 2.767723 2.221494 35 H 7.546489 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208191 37 H 9.263032 9.314738 7.004034 5.731560 5.879562 38 H 11.217592 11.002635 8.605296 7.405460 7.369521 39 H 13.435919 13.014554 10.605648 9.483116 9.308605 40 H 12.417391 11.380488 9.210875 8.390239 7.932168 41 H 9.948691 8.986634 6.786931 5.913918 5.502133 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647859 22 C 3.126238 4.172570 4.688770 4.610250 3.885672 23 C 4.788631 5.656898 6.389662 6.669596 6.161576 24 C 4.880500 5.632730 6.062406 6.221651 5.788344 25 C 6.132396 6.712387 6.954224 7.133689 6.846959 26 C 7.190458 7.746792 8.098703 8.398002 8.142810 27 C 8.396756 8.852428 9.070951 9.366368 9.200267 28 C 8.689677 9.057734 9.053340 9.246466 9.153800 29 C 7.843654 8.196891 8.050571 8.119747 8.027959 30 C 6.538178 6.990923 6.941547 6.986778 6.796246 31 C 10.051280 10.348520 10.260609 10.456198 10.431042 32 H 5.705343 6.392953 7.101172 6.700070 5.841428 33 H 5.500772 6.100519 5.994826 4.900399 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720763 37 H 5.620431 6.437491 7.258111 7.640154 7.172853 38 H 7.230361 7.850347 8.384984 8.760450 8.453164 39 H 9.249842 9.700191 9.989642 10.349467 10.190795 40 H 8.343208 8.616588 8.292778 8.270848 8.245861 41 H 5.999444 6.438413 6.245493 6.145789 5.942132 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014567 6.460580 8.787330 8.611688 9.788203 34 H 2.965313 3.098462 4.346626 4.736679 6.078043 35 H 4.883919 5.320162 6.782426 6.368729 7.078869 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206920 7.346847 43 H 3.051762 4.063336 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654241 12.787014 11.411517 33 H 11.074263 12.194208 12.177215 11.026458 9.779197 34 H 6.994303 8.272515 8.735494 8.028444 6.704183 35 H 8.162313 9.020972 8.932686 7.958655 6.975328 36 H 6.258314 7.315366 7.290563 6.190832 4.903148 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624806 9.730521 9.738332 8.632241 7.368983 43 H 8.453554 9.654834 9.879103 8.944841 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127851 5.620326 6.061150 0.000000 35 H 10.054881 8.139812 6.990117 4.186910 0.000000 36 H 8.604306 6.918888 4.896921 3.974030 5.129429 37 H 6.632312 9.730599 9.760254 5.052150 7.595445 38 H 4.580447 11.775509 11.294089 6.874540 8.503368 39 H 2.671844 14.059700 13.176107 9.046131 9.917070 40 H 2.673134 13.268597 11.201487 8.646755 8.143488 41 H 4.596565 10.791823 8.889455 6.311272 6.326852 42 H 11.039582 5.196828 2.577238 4.782186 6.219359 43 H 11.231944 4.791812 3.555715 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247660 0.000000 39 H 8.319424 4.699713 2.453089 0.000000 40 H 6.500076 6.336047 4.949236 4.294402 0.000000 41 H 4.083744 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875028 10.707089 8.879304 43 H 3.185547 6.905733 8.517533 10.538165 9.360288 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982784 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987630054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000033 0.000023 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2565 2082. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000810 0.000000158 -0.000000290 2 9 0.000000365 0.000001475 -0.000000267 3 9 0.000001066 -0.000000231 0.000000330 4 8 -0.000000475 -0.000000068 -0.000000149 5 1 -0.000000491 -0.000000129 -0.000000088 6 7 0.000000451 -0.000000540 0.000000238 7 7 -0.000000200 -0.000000318 0.000000048 8 7 0.000000169 -0.000000622 0.000000248 9 7 -0.000000160 -0.000000105 -0.000000048 10 7 -0.000000101 -0.000000032 -0.000000144 11 6 0.000000010 -0.000000340 0.000000011 12 6 0.000000532 -0.000000680 0.000000368 13 6 0.000000080 -0.000000685 0.000000224 14 6 -0.000000066 -0.000000376 0.000000109 15 6 0.000000307 0.000000107 0.000000133 16 6 0.000000199 0.000000653 -0.000000135 17 6 0.000000599 0.000001062 -0.000000068 18 6 0.000000970 0.000000901 0.000000056 19 6 0.000001093 0.000000564 0.000000191 20 6 0.000000857 0.000000072 0.000000287 21 6 0.000000079 -0.000000236 -0.000000014 22 6 -0.000000288 -0.000000089 -0.000000053 23 6 -0.000000898 0.000000182 -0.000000295 24 6 -0.000000521 0.000000038 -0.000000155 25 6 -0.000000422 0.000000037 -0.000000137 26 6 -0.000000786 0.000000170 -0.000000299 27 6 -0.000000729 0.000000099 -0.000000280 28 6 -0.000000270 0.000000025 -0.000000099 29 6 0.000000119 -0.000000089 0.000000006 30 6 0.000000016 -0.000000120 0.000000004 31 6 -0.000000255 0.000000093 0.000000145 32 1 -0.000000199 -0.000000149 -0.000000025 33 1 0.000000853 -0.000000851 0.000000461 34 1 -0.000000192 0.000000735 -0.000000230 35 1 0.000001229 0.000001206 0.000000054 36 1 0.000000326 -0.000000486 0.000000229 37 1 -0.000001234 0.000000316 -0.000000446 38 1 -0.000001146 0.000000287 -0.000000416 39 1 -0.000001009 0.000000270 -0.000000352 40 1 0.000000428 -0.000000212 0.000000191 41 1 0.000000281 -0.000000215 0.000000140 42 1 0.000000441 -0.000000874 0.000000346 43 1 -0.000000218 -0.000001003 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= 1.46D-11 DEPred=-6.65D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00219 0.00317 0.00700 0.01094 Eigenvalues --- 0.01309 0.01477 0.01596 0.01653 0.01816 Eigenvalues --- 0.01901 0.01911 0.01992 0.02099 0.02111 Eigenvalues --- 0.02122 0.02170 0.02175 0.02209 0.02214 Eigenvalues --- 0.02233 0.02242 0.02253 0.02317 0.02399 Eigenvalues --- 0.02515 0.02549 0.02579 0.02608 0.02687 Eigenvalues --- 0.02840 0.03849 0.04535 0.05223 0.05717 Eigenvalues --- 0.05850 0.05903 0.06588 0.06731 0.07473 Eigenvalues --- 0.08291 0.08550 0.09231 0.10419 0.12088 Eigenvalues --- 0.13130 0.13777 0.15765 0.15860 0.15992 Eigenvalues --- 0.15998 0.16001 0.16006 0.16026 0.16113 Eigenvalues --- 0.16709 0.17832 0.18778 0.19715 0.21042 Eigenvalues --- 0.21950 0.22456 0.22712 0.22907 0.23852 Eigenvalues --- 0.23889 0.24315 0.24364 0.24551 0.24994 Eigenvalues --- 0.25150 0.25618 0.25918 0.26811 0.27995 Eigenvalues --- 0.28946 0.29713 0.30782 0.31677 0.32533 Eigenvalues --- 0.33167 0.34124 0.34363 0.35000 0.35063 Eigenvalues --- 0.35301 0.35352 0.35411 0.35463 0.35481 Eigenvalues --- 0.35530 0.35576 0.35689 0.35741 0.35892 Eigenvalues --- 0.36014 0.36262 0.36711 0.40934 0.41909 Eigenvalues --- 0.42744 0.43176 0.44735 0.46057 0.46319 Eigenvalues --- 0.46870 0.48134 0.48512 0.49374 0.49681 Eigenvalues --- 0.50023 0.51411 0.51690 0.52635 0.53765 Eigenvalues --- 0.54640 0.56329 0.57376 0.59032 0.60443 Eigenvalues --- 0.64914 0.67532 1.30898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.80674460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77413 0.22587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 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-0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 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=-1.180638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295343 7.292385 2 9 0 -1.137261 7.903292 3.757346 3 9 0 3.818452 9.714437 3.897116 4 8 0 3.133862 5.686785 4.876761 5 1 0 3.390444 5.429204 3.965273 6 7 0 5.357707 7.367968 0.980741 7 7 0 4.538669 5.974601 2.543784 8 7 0 5.011177 7.105346 3.122089 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404183 9.354716 15.459118 11 6 0 4.766605 6.183699 1.261112 12 6 0 5.489164 7.921423 2.171406 13 6 0 4.924871 7.275095 4.562738 14 6 0 3.516370 7.001179 5.052423 15 6 0 2.372900 8.051387 4.906471 16 6 0 1.033186 7.531611 4.539911 17 6 0 0.076976 8.365156 4.097100 18 6 0 0.271855 9.797746 4.214309 19 6 0 1.548574 10.216222 4.189077 20 6 0 2.585774 9.405062 4.366249 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263965 6.939205 7.351956 23 6 0 1.049632 5.495460 8.874055 24 6 0 1.314166 6.747657 9.348833 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268660 6.512008 11.616528 27 6 0 -0.078751 7.037714 12.848044 28 6 0 0.241588 8.363920 13.153333 29 6 0 0.910802 9.151739 12.213441 30 6 0 1.253417 8.616112 10.983753 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496756 5.456341 0.509055 33 1 0 5.909644 8.892030 2.388624 34 1 0 0.829909 6.474749 4.644888 35 1 0 -0.578243 10.415024 4.498065 36 1 0 3.615487 8.436271 6.690833 37 1 0 0.527481 4.685064 9.359734 38 1 0 0.014774 5.481115 11.398215 39 1 0 -0.597018 6.426374 13.577629 40 1 0 1.158817 10.179889 12.450658 41 1 0 1.771650 9.219635 10.249425 42 1 0 5.255222 8.280356 4.805180 43 1 0 5.586400 6.550799 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163764 4.307095 0.981322 0.000000 6 N 7.591475 7.083835 4.047279 4.790703 4.066493 7 N 5.582213 6.116271 4.041856 2.738449 1.906964 8 N 5.633753 6.232461 2.971636 2.935217 2.479353 9 N 2.563262 5.673808 5.372879 4.200644 5.166706 10 N 9.355936 11.814207 12.314217 11.745541 12.724672 11 C 6.831497 6.636552 4.507063 3.998211 3.126591 12 C 6.899407 6.813593 2.997374 4.226109 3.719374 13 C 4.677091 6.147580 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965989 16 C 3.605587 2.336963 3.596613 2.815971 3.210450 17 C 4.713317 1.342805 3.982360 4.138369 4.429025 18 C 5.633796 2.404866 3.561727 5.052714 5.373246 19 C 5.819264 3.570679 2.342941 4.847870 5.134015 20 C 5.125006 4.060428 1.354730 3.792968 4.076239 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875393 23 C 1.715764 6.063074 7.087741 4.512093 5.438743 24 C 2.544561 6.213671 6.692866 4.943295 5.918780 25 C 3.990885 7.240328 7.745845 6.397005 7.375183 26 C 4.709671 8.104260 9.079973 7.369860 8.334248 27 C 6.083392 9.192957 10.122854 8.699842 9.670896 28 C 6.771022 9.507785 10.014760 9.167003 10.146344 29 C 6.299686 8.789694 8.827929 8.412774 9.382865 30 C 4.983863 7.644894 7.616176 7.029393 7.998894 31 C 8.201207 10.768156 11.271597 10.593330 11.572607 32 H 7.345232 6.948461 5.483652 4.581205 3.629065 33 H 7.405478 7.246370 2.706471 4.916237 4.563261 34 H 3.021474 2.588092 4.470585 2.445987 2.848048 35 H 6.255879 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671964 8.121902 5.281450 6.152276 38 H 4.435974 8.097963 9.415703 7.231899 8.163728 39 H 6.781259 9.945406 11.136430 9.495870 10.454261 40 H 7.123350 9.275157 8.969581 9.025114 9.977520 41 H 4.914456 7.234751 6.692239 6.572836 7.515213 42 H 5.277482 6.488758 2.223844 3.351403 3.508833 43 H 4.675119 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633336 6.149487 0.000000 10 N 15.708912 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483709 2.896934 2.443663 3.775375 11.367021 15 C 4.978703 3.819147 3.322577 3.615662 10.989504 16 C 5.603209 4.324028 4.244566 4.046863 11.163279 17 C 6.212262 5.294738 5.184989 4.846558 11.415173 18 C 6.498128 5.967645 5.559059 5.113903 11.273820 19 C 5.737200 5.444171 4.775524 5.062391 11.470365 20 C 4.826492 4.347786 3.566400 4.539214 11.488869 21 C 5.803501 4.364694 3.775942 2.407843 9.942343 22 C 7.095594 5.405854 5.046439 1.298653 8.870162 23 C 9.185325 7.243983 7.167335 2.302057 7.769845 24 C 9.314503 7.569922 7.250391 1.377245 6.861855 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041736 9.746744 3.742255 4.826925 27 C 13.057451 11.341453 10.977529 4.877228 3.506010 28 C 13.241548 11.693429 11.178499 5.071668 2.591397 29 C 12.211894 10.805457 10.181035 4.217660 3.507820 30 C 10.884084 9.434168 8.843581 2.833514 4.829293 31 C 14.601726 13.098208 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892772 4.291816 4.494393 4.141983 11.258986 35 H 7.542654 7.051196 6.639947 5.535670 11.013593 36 H 6.064796 4.910203 4.056506 2.556918 9.689381 37 H 10.036761 8.013096 8.054161 3.344692 7.737967 38 H 11.858790 9.955405 9.802878 4.102065 5.627721 39 H 13.965204 12.178879 11.884072 5.842890 3.486026 40 H 12.533817 11.280691 10.550625 4.846733 3.489227 41 H 10.109252 8.807017 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152064 2.772484 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610959 1.516145 0.000000 15 C 4.744125 4.148321 2.689486 1.559411 0.000000 16 C 5.148379 5.061375 3.900197 2.590412 1.483027 17 C 5.898661 5.761682 4.990705 3.821323 2.454547 18 C 6.479620 5.908837 5.304312 4.364642 2.818376 19 C 5.932111 4.986516 4.493242 3.867051 2.425010 20 C 4.977457 3.930419 3.169659 2.667489 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.180999 3.869493 2.619200 2.688719 23 C 8.499792 8.397634 6.063995 4.791331 4.901585 24 C 8.811845 8.385928 6.018478 4.834574 4.749232 25 C 10.215347 9.658319 7.290813 6.184999 5.984879 26 C 11.294863 10.883494 8.486375 7.339917 7.198777 27 C 12.588241 12.073658 9.681884 8.584750 8.372975 28 C 12.909456 12.179309 9.844643 8.843416 8.523550 29 C 11.984573 11.104843 8.841255 7.917959 7.532617 30 C 10.620210 9.802122 7.517135 6.550544 6.205281 31 C 14.306908 13.515005 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897946 5.530126 33 H 3.148471 1.079844 2.882885 4.049556 4.422080 34 H 5.199252 5.469885 4.173250 2.767722 2.221494 35 H 7.546481 6.960231 6.336213 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208191 37 H 9.263032 9.314740 7.004032 5.731559 5.879563 38 H 11.217592 11.002638 8.605298 7.405460 7.369518 39 H 13.435919 13.014557 10.605651 9.483116 9.308601 40 H 12.417391 11.380491 9.210877 8.390240 7.932167 41 H 9.948690 8.986638 6.786932 5.913918 5.502133 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185369 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221653 5.788344 25 C 6.132393 6.712383 6.954223 7.133689 6.846959 26 C 7.190452 7.746786 8.098699 8.398000 8.142809 27 C 8.396750 8.852422 9.070947 9.366366 9.200266 28 C 8.689672 9.057729 9.053337 9.246465 9.153799 29 C 7.843650 8.196888 8.050570 8.119747 8.027959 30 C 6.538175 6.990921 6.941548 6.986779 6.796247 31 C 10.051275 10.348514 10.260606 10.456196 10.431041 32 H 5.705337 6.392944 7.101161 6.700060 5.841420 33 H 5.500783 6.100533 5.994840 4.900413 3.901578 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437495 7.258116 7.640159 7.172855 38 H 7.230355 7.850340 8.384980 8.760448 8.453162 39 H 9.249835 9.700184 9.989637 10.349464 10.190793 40 H 8.343205 8.616586 8.292778 8.270849 8.245861 41 H 5.999442 6.438413 6.245496 6.145793 5.942133 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047509 9.483567 10.918472 33 H 5.014572 6.460585 8.787333 8.611693 9.788208 34 H 2.965312 3.098460 4.346625 4.736674 6.078037 35 H 4.883921 5.320165 6.782432 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063336 6.029625 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787012 11.411515 33 H 11.074268 12.194213 12.177221 11.026463 9.779203 34 H 6.994295 8.272507 8.735487 8.028438 6.704178 35 H 8.162310 9.020968 8.932682 7.958654 6.975328 36 H 6.258316 7.315368 7.290565 6.190833 4.903150 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730524 9.738335 8.632243 7.368984 43 H 8.453558 9.654838 9.879107 8.944844 7.635905 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127844 5.620323 6.061161 0.000000 35 H 10.054877 8.139801 6.990131 4.186910 0.000000 36 H 8.604308 6.918887 4.896925 3.974029 5.129432 37 H 6.632312 9.730598 9.760257 5.052149 7.595452 38 H 4.580447 11.775507 11.294094 6.874531 8.503364 39 H 2.671844 14.059698 13.176112 9.046122 9.917064 40 H 2.673134 13.268595 11.201494 8.646750 8.143488 41 H 4.596565 10.791821 8.889461 6.311269 6.326855 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791814 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500078 6.336047 4.949236 4.294403 0.000000 41 H 4.083745 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875029 10.707092 8.879306 43 H 3.185548 6.905730 8.517537 10.538170 9.360291 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.982786 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988291384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000011 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000879 0.000000161 -0.000000292 2 9 0.000000418 0.000001485 -0.000000258 3 9 0.000001182 -0.000000211 0.000000338 4 8 -0.000000513 -0.000000095 -0.000000099 5 1 -0.000000484 -0.000000122 -0.000000117 6 7 0.000000396 -0.000000436 0.000000244 7 7 -0.000000037 -0.000000459 0.000000072 8 7 0.000000147 -0.000000583 0.000000121 9 7 -0.000000092 -0.000000140 -0.000000037 10 7 -0.000000115 0.000000008 -0.000000017 11 6 0.000000012 -0.000000361 0.000000121 12 6 0.000000456 -0.000000636 0.000000356 13 6 0.000000093 -0.000000767 0.000000194 14 6 -0.000000008 -0.000000272 0.000000067 15 6 0.000000303 -0.000000035 0.000000076 16 6 0.000000083 0.000000688 -0.000000160 17 6 0.000000594 0.000001165 -0.000000105 18 6 0.000000942 0.000000804 0.000000114 19 6 0.000001025 0.000000599 0.000000215 20 6 0.000000794 0.000000083 0.000000279 21 6 0.000000066 -0.000000265 0.000000117 22 6 -0.000000248 -0.000000063 -0.000000061 23 6 -0.000000940 0.000000186 -0.000000329 24 6 -0.000000498 0.000000037 -0.000000157 25 6 -0.000000441 0.000000046 -0.000000140 26 6 -0.000000792 0.000000166 -0.000000260 27 6 -0.000000688 0.000000202 -0.000000237 28 6 -0.000000278 0.000000032 -0.000000058 29 6 0.000000055 -0.000000137 0.000000076 30 6 -0.000000014 -0.000000085 0.000000035 31 6 -0.000000183 -0.000000016 -0.000000151 32 1 -0.000000155 -0.000000165 -0.000000021 33 1 0.000000817 -0.000000820 0.000000452 34 1 -0.000000172 0.000000709 -0.000000233 35 1 0.000001271 0.000001193 0.000000039 36 1 0.000000318 -0.000000476 0.000000199 37 1 -0.000001247 0.000000323 -0.000000454 38 1 -0.000001124 0.000000281 -0.000000403 39 1 -0.000000970 0.000000266 -0.000000364 40 1 0.000000414 -0.000000231 0.000000173 41 1 0.000000262 -0.000000205 0.000000128 42 1 0.000000434 -0.000000853 0.000000345 43 1 -0.000000203 -0.000001002 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000054 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= 9.55D-12 DEPred=-1.18D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00300 0.00398 0.00664 0.01092 Eigenvalues --- 0.01297 0.01483 0.01591 0.01653 0.01817 Eigenvalues --- 0.01901 0.01910 0.02001 0.02100 0.02114 Eigenvalues --- 0.02123 0.02170 0.02174 0.02207 0.02215 Eigenvalues --- 0.02230 0.02234 0.02249 0.02301 0.02409 Eigenvalues --- 0.02510 0.02553 0.02573 0.02611 0.02691 Eigenvalues --- 0.02891 0.03812 0.04513 0.05191 0.05710 Eigenvalues --- 0.05850 0.05891 0.06568 0.06712 0.07468 Eigenvalues --- 0.08233 0.08372 0.09225 0.10328 0.12092 Eigenvalues --- 0.13044 0.13814 0.15631 0.15838 0.15993 Eigenvalues --- 0.15999 0.16001 0.16006 0.16026 0.16113 Eigenvalues --- 0.16632 0.17866 0.18782 0.19699 0.21051 Eigenvalues --- 0.21862 0.22444 0.22798 0.22877 0.23794 Eigenvalues --- 0.23898 0.24258 0.24328 0.24529 0.24999 Eigenvalues --- 0.25188 0.25721 0.25934 0.26816 0.27924 Eigenvalues --- 0.28967 0.29704 0.30720 0.31675 0.32562 Eigenvalues --- 0.33117 0.34121 0.34361 0.35001 0.35058 Eigenvalues --- 0.35312 0.35348 0.35407 0.35457 0.35477 Eigenvalues --- 0.35485 0.35566 0.35645 0.35744 0.35890 Eigenvalues --- 0.36015 0.36250 0.36643 0.40790 0.40978 Eigenvalues --- 0.42617 0.42770 0.44492 0.46056 0.46306 Eigenvalues --- 0.46864 0.48051 0.48506 0.49016 0.49721 Eigenvalues --- 0.50044 0.51415 0.51629 0.52638 0.53459 Eigenvalues --- 0.54560 0.56307 0.56913 0.58945 0.60275 Eigenvalues --- 0.64882 0.67293 1.30919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.65076145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04093147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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-2.05061 D59 -0.20026 -0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00000 0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00001 -0.00001 -0.11765 D76 2.99893 -0.00000 0.00000 -0.00001 -0.00001 2.99892 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0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.998714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683731 5.295352 7.292374 2 9 0 -1.137256 7.903310 3.757323 3 9 0 3.818461 9.714442 3.897127 4 8 0 3.133854 5.686787 4.876758 5 1 0 3.390449 5.429200 3.965276 6 7 0 5.357699 7.367960 0.980746 7 7 0 4.538697 5.974581 2.543797 8 7 0 5.011182 7.105339 3.122096 9 7 0 2.005097 7.550184 8.468286 10 7 0 -0.404158 9.354706 15.459129 11 6 0 4.766626 6.183680 1.261124 12 6 0 5.489148 7.921424 2.171409 13 6 0 4.924869 7.275092 4.562744 14 6 0 3.516366 7.001180 5.052423 15 6 0 2.372899 8.051392 4.906468 16 6 0 1.033185 7.531621 4.539899 17 6 0 0.076980 8.365170 4.097085 18 6 0 0.271863 9.797758 4.214300 19 6 0 1.548583 10.216231 4.189076 20 6 0 2.585780 9.405068 4.366251 21 6 0 3.014531 7.630053 6.283710 22 6 0 2.263952 6.939208 7.351951 23 6 0 1.049605 5.495467 8.874045 24 6 0 1.314154 6.747660 9.348829 25 6 0 0.937955 7.291314 10.666854 26 6 0 0.268687 6.511996 11.616541 27 6 0 -0.078717 7.037701 12.848060 28 6 0 0.241598 8.363914 13.153339 29 6 0 0.910782 9.151744 12.213434 30 6 0 1.253391 8.616119 10.983742 31 6 0 -0.115842 8.912701 14.429328 32 1 0 4.496791 5.456313 0.509070 33 1 0 5.909606 8.892040 2.388622 34 1 0 0.829905 6.474759 4.644872 35 1 0 -0.578236 10.415038 4.498053 36 1 0 3.615480 8.436269 6.690835 37 1 0 0.527443 4.685076 9.359719 38 1 0 0.014823 5.481096 11.398237 39 1 0 -0.596959 6.426352 13.577655 40 1 0 1.158778 10.179900 12.450643 41 1 0 1.771601 9.219650 10.249405 42 1 0 5.255221 8.280353 4.805186 43 1 0 5.586395 6.550796 5.045179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844517 4.940495 4.201234 0.000000 5 H 3.741708 5.163775 4.307103 0.981322 0.000000 6 N 7.591468 7.083814 4.047284 4.790693 4.066483 7 N 5.582219 6.116297 4.041882 2.738452 1.906966 8 N 5.633755 6.232461 2.971646 2.935215 2.479348 9 N 2.563262 5.673821 5.372876 4.200643 5.166708 10 N 9.355936 11.814239 12.314212 11.745541 12.724673 11 C 6.831496 6.636562 4.507085 3.998207 3.126586 12 C 6.899400 6.813566 2.997367 4.226100 3.719364 13 C 4.677096 6.147579 2.760003 2.414343 2.473607 14 C 3.359431 4.913992 2.964417 1.380145 1.915428 15 C 3.709886 3.696438 2.423665 2.484208 2.965997 16 C 3.605582 2.336963 3.596614 2.815971 3.210461 17 C 4.713310 1.342804 3.982361 4.138369 4.429037 18 C 5.633788 2.404866 3.561727 5.052715 5.373257 19 C 5.819258 3.570679 2.342941 4.847870 5.134026 20 C 5.125002 4.060427 1.354730 3.792969 4.076248 21 C 2.870411 4.867713 3.269062 2.402089 3.218727 22 C 1.744267 5.041732 4.696194 2.907209 3.875395 23 C 1.715764 6.063078 7.087738 4.512095 5.438746 24 C 2.544561 6.213684 6.692863 4.943296 5.918782 25 C 3.990885 7.240349 7.745842 6.397005 7.375184 26 C 4.709671 8.104304 9.079973 7.369859 8.334249 27 C 6.083392 9.193002 10.122853 8.699841 9.670897 28 C 6.771022 9.507813 10.014756 9.167002 10.146345 29 C 6.299686 8.789702 8.827921 8.412775 9.382867 30 C 4.983863 7.644895 7.616168 7.029394 7.998896 31 C 8.201207 10.768187 11.271592 10.593329 11.572607 32 H 7.345232 6.948484 5.483679 4.581203 3.629062 33 H 7.405469 7.246323 2.706440 4.916225 4.563250 34 H 3.021471 2.588092 4.470586 2.445987 2.848057 35 H 6.255869 2.677679 4.492537 6.023237 6.394755 36 H 3.736156 5.610529 3.078917 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281453 6.152280 38 H 4.435974 8.098022 9.415707 7.231898 8.163728 39 H 6.781259 9.945464 11.136431 9.495869 10.454261 40 H 7.123350 9.275152 8.969570 9.025115 9.977522 41 H 4.914456 7.234731 6.692227 6.572837 7.515216 42 H 5.277488 6.488755 2.223840 3.351403 3.508831 43 H 4.675127 6.978205 3.801615 2.605731 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205875 6.633342 6.149486 0.000000 10 N 15.708906 14.235972 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838148 15.439423 12 C 1.319575 2.198232 1.340989 7.206045 14.606466 13 C 3.609248 2.432408 1.453180 4.884055 12.306687 14 C 4.483703 2.896942 2.443663 3.775375 11.367019 15 C 4.978694 3.819167 3.322579 3.615665 10.989511 16 C 5.603194 4.324051 4.244566 4.046872 11.163296 17 C 6.212245 5.294765 5.184990 4.846569 11.415197 18 C 6.498117 5.967675 5.559063 5.113911 11.273841 19 C 5.737194 5.444201 4.775530 5.062395 11.470376 20 C 4.826488 4.347812 3.566406 4.539215 11.488874 21 C 5.803495 4.364702 3.775943 2.407842 9.942343 22 C 7.095587 5.405860 5.046439 1.298653 8.870162 23 C 9.185318 7.243988 7.167335 2.302057 7.769845 24 C 9.314496 7.569927 7.250390 1.377245 6.861855 25 C 10.647097 8.982382 8.576079 2.457541 5.387463 26 C 11.821626 10.041738 9.746738 3.742254 4.826925 27 C 13.057444 11.341454 10.977523 4.877227 3.506011 28 C 13.241541 11.693432 11.178496 5.071667 2.591397 29 C 12.211889 10.805463 10.181035 4.217660 3.507820 30 C 10.884079 9.434175 8.843582 2.833514 4.829292 31 C 14.601720 13.098212 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598951 16.208672 33 H 2.146982 3.227234 2.130130 7.349019 14.522942 34 H 5.892754 4.291834 4.494391 4.141993 11.259004 35 H 7.542642 7.051226 6.639952 5.535679 11.013619 36 H 6.064793 4.910210 4.056507 2.556915 9.689376 37 H 10.036754 8.013101 8.054162 3.344692 7.737967 38 H 11.858781 9.955405 9.802870 4.102064 5.627721 39 H 13.965196 12.178879 11.884064 5.842889 3.486026 40 H 12.533812 11.280698 10.550626 4.846734 3.489227 41 H 10.109248 8.807026 8.109484 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951237 12.111537 43 H 4.152068 2.772473 2.082459 5.053922 12.336896 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074974 3.610950 1.516145 0.000000 15 C 4.744134 4.148306 2.689487 1.559412 0.000000 16 C 5.148388 5.061353 3.900197 2.590412 1.483027 17 C 5.898674 5.761657 4.990705 3.821323 2.454547 18 C 6.479638 5.908815 5.304312 4.364642 2.818376 19 C 5.932130 4.986499 4.493243 3.867052 2.425010 20 C 4.977474 3.930404 3.169661 2.667490 1.472953 21 C 5.512550 4.808290 2.595595 1.470846 1.576710 22 C 6.628151 6.180992 3.869493 2.619200 2.688720 23 C 8.499792 8.397627 6.063997 4.791333 4.901585 24 C 8.811845 8.385920 6.018476 4.834574 4.749235 25 C 10.215348 9.658311 7.290809 6.184998 5.984884 26 C 11.294863 10.883484 8.486366 7.339916 7.198787 27 C 12.588240 12.073648 9.681874 8.584749 8.372986 28 C 12.909457 12.179300 9.844637 8.843414 8.523556 29 C 11.984575 11.104836 8.841254 7.917958 7.532617 30 C 10.620212 9.802115 7.517136 6.550544 6.205279 31 C 14.306909 13.514996 11.200001 10.235878 9.880312 32 H 1.080490 3.134472 4.463573 4.897950 5.530141 33 H 3.148471 1.079844 2.882887 4.049542 4.422050 34 H 5.199255 5.469863 4.173249 2.767722 2.221494 35 H 7.546499 6.960210 6.336214 5.359806 3.803002 36 H 5.990080 4.919441 2.755286 2.180297 2.208190 37 H 9.263031 9.314734 7.004035 5.731561 5.879562 38 H 11.217590 11.002626 8.605285 7.405458 7.369533 39 H 13.435918 13.014545 10.605638 9.483114 9.308615 40 H 12.417394 11.380486 9.210879 8.390240 7.932163 41 H 9.948694 8.986633 6.786938 5.913919 5.502124 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185378 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735094 4.062466 3.636593 2.647859 22 C 3.126240 4.172573 4.688772 4.610251 3.885672 23 C 4.788633 5.656902 6.389665 6.669597 6.161576 24 C 4.880506 5.632739 6.062413 6.221655 5.788345 25 C 6.132404 6.712399 6.954235 7.133695 6.846961 26 C 7.190476 7.746820 8.098729 8.398019 8.142819 27 C 8.396774 8.852456 9.070978 9.366385 9.200275 28 C 8.689687 9.057750 9.053355 9.246474 9.153803 29 C 7.843654 8.196892 8.050571 8.119744 8.027956 30 C 6.538176 6.990920 6.941543 6.986772 6.796241 31 C 10.051291 10.348536 10.260625 10.456207 10.431045 32 H 5.705354 6.392968 7.101190 6.700090 5.841445 33 H 5.500747 6.100488 5.994795 4.900371 3.901542 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701233 2.720762 37 H 5.620432 6.437494 7.258111 7.640154 7.172852 38 H 7.230388 7.850386 8.385022 8.760475 8.453177 39 H 9.249866 9.700228 9.989677 10.349490 10.190807 40 H 8.343201 8.616580 8.292767 8.270837 8.245853 41 H 5.999430 6.438394 6.245472 6.145771 5.942119 42 H 4.296110 5.227120 5.242664 4.226864 2.929772 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345764 7.349121 9.047510 9.483570 10.918476 33 H 5.014557 6.460572 8.787322 8.611680 9.788195 34 H 2.965314 3.098464 4.346630 4.736685 6.078051 35 H 4.883921 5.320165 6.782429 6.368738 7.078883 36 H 1.084839 2.122474 4.471962 3.900313 4.928366 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141894 42 H 2.762177 4.151190 6.480618 6.206920 7.346845 43 H 3.051761 4.063335 6.029627 6.067306 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254688 13.654243 12.787017 11.411520 33 H 11.074253 12.194197 12.177207 11.026451 9.779191 34 H 6.994321 8.272533 8.735504 8.028445 6.704181 35 H 8.162346 9.021006 8.932705 7.958655 6.975323 36 H 6.258309 7.315362 7.290561 6.190832 4.903149 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624800 9.730515 9.738329 8.632243 7.368986 43 H 8.453539 9.654819 9.879094 8.944840 7.635904 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464214 4.163290 0.000000 34 H 10.127862 5.620333 6.061128 0.000000 35 H 10.054902 8.139831 6.990086 4.186910 0.000000 36 H 8.604303 6.918892 4.896915 3.974030 5.129432 37 H 6.632312 9.730598 9.760247 5.052152 7.595446 38 H 4.580447 11.775509 11.294077 6.874567 8.503413 39 H 2.671844 14.059701 13.176095 9.046154 9.917114 40 H 2.673134 13.268601 11.201482 8.646750 8.143475 41 H 4.596565 10.791826 8.889451 6.311261 6.326827 42 H 11.039579 5.196829 2.577239 4.782185 6.219360 43 H 11.231935 4.791807 3.555726 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247661 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500078 6.336046 4.949236 4.294403 0.000000 41 H 4.083749 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484763 8.875017 10.707080 8.879309 43 H 3.185545 6.905734 8.517512 10.538145 9.360292 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982794 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984467623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000045 0.000031 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1608. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000867 0.000000073 -0.000000295 2 9 0.000000255 0.000001416 -0.000000294 3 9 0.000000687 -0.000000340 0.000000445 4 8 -0.000000444 -0.000000207 -0.000000285 5 1 -0.000000540 -0.000000052 0.000000073 6 7 0.000000538 -0.000000511 0.000000137 7 7 -0.000000260 -0.000000292 0.000000017 8 7 0.000000079 -0.000000648 0.000000121 9 7 -0.000000226 -0.000000061 0.000000046 10 7 -0.000000086 -0.000000086 -0.000000230 11 6 -0.000000050 -0.000000367 0.000000157 12 6 0.000000594 -0.000000702 0.000000481 13 6 0.000000127 -0.000000663 0.000000280 14 6 -0.000000058 -0.000000261 0.000000060 15 6 0.000000374 0.000000303 -0.000000059 16 6 0.000000302 0.000000637 -0.000000034 17 6 0.000000462 0.000000934 -0.000000069 18 6 0.000001055 0.000000993 -0.000000002 19 6 0.000001462 0.000000486 0.000000191 20 6 0.000001007 0.000000158 0.000000190 21 6 0.000000099 -0.000000225 0.000000103 22 6 -0.000000231 -0.000000134 -0.000000067 23 6 -0.000000822 0.000000246 -0.000000313 24 6 -0.000000517 0.000000034 -0.000000165 25 6 -0.000000416 0.000000076 -0.000000125 26 6 -0.000000752 0.000000181 -0.000000348 27 6 -0.000000744 0.000000213 -0.000000205 28 6 -0.000000290 -0.000000048 -0.000000093 29 6 0.000000103 -0.000000053 0.000000112 30 6 -0.000000015 -0.000000220 -0.000000021 31 6 -0.000000247 0.000000132 0.000000132 32 1 -0.000000205 -0.000000135 -0.000000041 33 1 0.000000843 -0.000000844 0.000000472 34 1 -0.000000209 0.000000659 -0.000000254 35 1 0.000001116 0.000001275 0.000000105 36 1 0.000000310 -0.000000485 0.000000217 37 1 -0.000001234 0.000000301 -0.000000461 38 1 -0.000001149 0.000000280 -0.000000417 39 1 -0.000001007 0.000000280 -0.000000371 40 1 0.000000425 -0.000000239 0.000000185 41 1 0.000000299 -0.000000205 0.000000132 42 1 0.000000407 -0.000000884 0.000000345 43 1 -0.000000176 -0.000001018 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000054 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= 9.09D-13 DEPred=-2.00D-11 R=-4.55D-02 Trust test=-4.55D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00256 0.00316 0.00684 0.01087 Eigenvalues --- 0.01300 0.01481 0.01584 0.01655 0.01816 Eigenvalues --- 0.01902 0.01911 0.02003 0.02099 0.02112 Eigenvalues --- 0.02123 0.02170 0.02175 0.02210 0.02214 Eigenvalues --- 0.02233 0.02242 0.02256 0.02305 0.02400 Eigenvalues --- 0.02505 0.02556 0.02569 0.02606 0.02697 Eigenvalues --- 0.02880 0.03836 0.04507 0.05311 0.05721 Eigenvalues --- 0.05851 0.05904 0.06578 0.06727 0.07480 Eigenvalues --- 0.08288 0.08597 0.09249 0.10480 0.12106 Eigenvalues --- 0.13120 0.14463 0.15719 0.15852 0.15992 Eigenvalues --- 0.15999 0.16001 0.16006 0.16028 0.16130 Eigenvalues --- 0.16717 0.17831 0.18790 0.19729 0.21025 Eigenvalues --- 0.21928 0.22510 0.22763 0.22905 0.23859 Eigenvalues --- 0.23909 0.24325 0.24364 0.24549 0.24997 Eigenvalues --- 0.25195 0.25850 0.26096 0.26816 0.28015 Eigenvalues --- 0.29113 0.29737 0.30824 0.31712 0.32597 Eigenvalues --- 0.33150 0.34190 0.34369 0.35001 0.35085 Eigenvalues --- 0.35317 0.35352 0.35419 0.35466 0.35485 Eigenvalues --- 0.35549 0.35623 0.35692 0.35746 0.35894 Eigenvalues --- 0.36016 0.36265 0.36706 0.40960 0.41698 Eigenvalues --- 0.42743 0.43138 0.44673 0.46060 0.46312 Eigenvalues --- 0.46885 0.48244 0.48550 0.49225 0.49778 Eigenvalues --- 0.50097 0.51419 0.51626 0.52581 0.53609 Eigenvalues --- 0.54595 0.56337 0.57286 0.59036 0.60357 Eigenvalues --- 0.64895 0.67395 1.31225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.35179919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56787 0.43213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -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 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.175675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683740 5.295351 7.292377 2 9 0 -1.137259 7.903298 3.757330 3 9 0 3.818455 9.714441 3.897122 4 8 0 3.133859 5.686787 4.876761 5 1 0 3.390450 5.429201 3.965277 6 7 0 5.357702 7.367963 0.980745 7 7 0 4.538691 5.974587 2.543794 8 7 0 5.011181 7.105343 3.122094 9 7 0 2.005099 7.550185 8.468286 10 7 0 -0.404163 9.354708 15.459127 11 6 0 4.766621 6.183686 1.261121 12 6 0 5.489152 7.921425 2.171408 13 6 0 4.924870 7.275095 4.562742 14 6 0 3.516368 7.001180 5.052424 15 6 0 2.372899 8.051390 4.906467 16 6 0 1.033185 7.531615 4.539902 17 6 0 0.076978 8.365162 4.097089 18 6 0 0.271858 9.797751 4.214302 19 6 0 1.548577 10.216226 4.189075 20 6 0 2.585776 9.405066 4.366249 21 6 0 3.014532 7.630054 6.283710 22 6 0 2.263956 6.939208 7.351953 23 6 0 1.049614 5.495466 8.874048 24 6 0 1.314158 6.747660 9.348830 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268670 6.512003 11.616534 27 6 0 -0.078736 7.037708 12.848052 28 6 0 0.241596 8.363916 13.153338 29 6 0 0.910798 9.151740 12.213440 30 6 0 1.253408 8.616115 10.983750 31 6 0 -0.115846 8.912703 14.429326 32 1 0 4.496784 5.456320 0.509066 33 1 0 5.909614 8.892040 2.388622 34 1 0 0.829908 6.474753 4.644875 35 1 0 -0.578242 10.415029 4.498056 36 1 0 3.615481 8.436272 6.690833 37 1 0 0.527455 4.685073 9.359724 38 1 0 0.014792 5.481108 11.398223 39 1 0 -0.596992 6.426364 13.577641 40 1 0 1.158807 10.179891 12.450655 41 1 0 1.771631 9.219641 10.249418 42 1 0 5.255220 8.280357 4.805184 43 1 0 5.586398 6.550800 5.045176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940495 4.201234 0.000000 5 H 3.741707 5.163772 4.307101 0.981322 0.000000 6 N 7.591470 7.083821 4.047282 4.790696 4.066486 7 N 5.582217 6.116289 4.041874 2.738452 1.906965 8 N 5.633754 6.232460 2.971642 2.935216 2.479349 9 N 2.563262 5.673818 5.372877 4.200643 5.166707 10 N 9.355936 11.814232 12.314214 11.745540 12.724672 11 C 6.831496 6.636560 4.507078 3.998209 3.126588 12 C 6.899402 6.813574 2.997369 4.226103 3.719367 13 C 4.677095 6.147579 2.760002 2.414343 2.473607 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965994 16 C 3.605582 2.336963 3.596613 2.815971 3.210457 17 C 4.713310 1.342805 3.982361 4.138369 4.429033 18 C 5.633788 2.404866 3.561727 5.052714 5.373254 19 C 5.819258 3.570679 2.342941 4.847870 5.134023 20 C 5.125002 4.060427 1.354730 3.792969 4.076245 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087738 4.512093 5.438744 24 C 2.544561 6.213680 6.692863 4.943295 5.918781 25 C 3.990885 7.240343 7.745843 6.397005 7.375183 26 C 4.709671 8.104284 9.079972 7.369859 8.334248 27 C 6.083392 9.192983 10.122853 8.699841 9.670896 28 C 6.771022 9.507806 10.014758 9.167002 10.146344 29 C 6.299686 8.789707 8.827925 8.412774 9.382866 30 C 4.983863 7.644902 7.616172 7.029393 7.998895 31 C 8.201207 10.768179 11.271594 10.593329 11.572606 32 H 7.345232 6.948478 5.483671 4.581205 3.629064 33 H 7.405471 7.246336 2.706449 4.916228 4.563253 34 H 3.021471 2.588092 4.470585 2.445987 2.848054 35 H 6.255869 2.677679 4.492537 6.023236 6.394751 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281451 6.152278 38 H 4.435974 8.097992 9.415704 7.231898 8.163728 39 H 6.781259 9.945437 11.136430 9.495869 10.454260 40 H 7.123350 9.275165 8.969576 9.025114 9.977521 41 H 4.914456 7.234750 6.692233 6.572836 7.515214 42 H 5.277486 6.488756 2.223841 3.351403 3.508831 43 H 4.675126 6.978206 3.801615 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708908 14.235971 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206047 14.606469 13 C 3.609248 2.432408 1.453180 4.884056 12.306688 14 C 4.483705 2.896940 2.443663 3.775375 11.367019 15 C 4.978696 3.819161 3.322578 3.615665 10.989510 16 C 5.603198 4.324044 4.244565 4.046870 11.163293 17 C 6.212250 5.294757 5.184990 4.846566 11.415191 18 C 6.498120 5.967666 5.559061 5.113908 11.273836 19 C 5.737196 5.444192 4.775528 5.062394 11.470374 20 C 4.826489 4.347804 3.566404 4.539215 11.488873 21 C 5.803497 4.364700 3.775943 2.407842 9.942343 22 C 7.095589 5.405858 5.046439 1.298653 8.870162 23 C 9.185320 7.243986 7.167335 2.302057 7.769844 24 C 9.314498 7.569926 7.250390 1.377245 6.861855 25 C 10.647099 8.982381 8.576079 2.457541 5.387463 26 C 11.821629 10.041738 9.746741 3.742255 4.826925 27 C 13.057446 11.341454 10.977526 4.877228 3.506010 28 C 13.241544 11.693431 11.178497 5.071667 2.591397 29 C 12.211890 10.805460 10.181034 4.217660 3.507820 30 C 10.884081 9.434172 8.843580 2.833514 4.829292 31 C 14.601722 13.098211 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208671 33 H 2.146982 3.227234 2.130130 7.349022 14.522946 34 H 5.892758 4.291827 4.494391 4.141992 11.259001 35 H 7.542646 7.051217 6.639950 5.535676 11.013612 36 H 6.064794 4.910208 4.056507 2.556916 9.689377 37 H 10.036756 8.013099 8.054162 3.344692 7.737967 38 H 11.858784 9.955406 9.802874 4.102064 5.627721 39 H 13.965198 12.178880 11.884067 5.842889 3.486026 40 H 12.533814 11.280695 10.550624 4.846733 3.489227 41 H 10.109249 8.807022 8.109481 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951238 12.111539 43 H 4.152066 2.772476 2.082459 5.053925 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610953 1.516145 0.000000 15 C 4.744131 4.148310 2.689486 1.559411 0.000000 16 C 5.148385 5.061359 3.900197 2.590412 1.483027 17 C 5.898670 5.761664 4.990705 3.821323 2.454547 18 C 6.479633 5.908821 5.304312 4.364642 2.818376 19 C 5.932125 4.986504 4.493243 3.867052 2.425010 20 C 4.977469 3.930408 3.169660 2.667490 1.472953 21 C 5.512549 4.808292 2.595596 1.470846 1.576710 22 C 6.628150 6.180994 3.869493 2.619200 2.688720 23 C 8.499791 8.397629 6.063996 4.791332 4.901584 24 C 8.811845 8.385922 6.018477 4.834574 4.749235 25 C 10.215348 9.658313 7.290810 6.184998 5.984883 26 C 11.294863 10.883487 8.486370 7.339916 7.198783 27 C 12.588241 12.073651 9.681879 8.584749 8.372982 28 C 12.909457 12.179303 9.844639 8.843415 8.523555 29 C 11.984574 11.104837 8.841253 7.917958 7.532620 30 C 10.620211 9.802116 7.517134 6.550544 6.205283 31 C 14.306909 13.514999 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897949 5.530136 33 H 3.148471 1.079844 2.882886 4.049546 4.422058 34 H 5.199253 5.469868 4.173249 2.767722 2.221494 35 H 7.546494 6.960216 6.336214 5.359805 3.803001 36 H 5.990079 4.919443 2.755286 2.180298 2.208190 37 H 9.263030 9.314735 7.004035 5.731560 5.879561 38 H 11.217590 11.002631 8.605292 7.405459 7.369525 39 H 13.435918 13.014549 10.605644 9.483115 9.308609 40 H 12.417393 11.380486 9.210876 8.390239 7.932169 41 H 9.948692 8.986633 6.786933 5.913918 5.502132 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735093 4.062465 3.636593 2.647859 22 C 3.126239 4.172571 4.688771 4.610250 3.885672 23 C 4.788632 5.656899 6.389663 6.669596 6.161576 24 C 4.880504 5.632735 6.062410 6.221654 5.788345 25 C 6.132402 6.712394 6.954231 7.133693 6.846961 26 C 7.190466 7.746805 8.098714 8.398010 8.142814 27 C 8.396765 8.852442 9.070964 9.366376 9.200271 28 C 8.689684 9.057744 9.053350 9.246473 9.153802 29 C 7.843658 8.196897 8.050577 8.119750 8.027960 30 C 6.538181 6.990926 6.941550 6.986779 6.796246 31 C 10.051288 10.348531 10.260621 10.456205 10.431045 32 H 5.705348 6.392961 7.101182 6.700081 5.841438 33 H 5.500757 6.100501 5.994808 4.900382 3.901552 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701232 2.720762 37 H 5.620431 6.437492 7.258110 7.640154 7.172852 38 H 7.230371 7.850362 8.384999 8.760460 8.453169 39 H 9.249853 9.700207 9.989657 10.349478 10.190800 40 H 8.343210 8.616592 8.292781 8.270849 8.245860 41 H 5.999442 6.438411 6.245491 6.145787 5.942129 42 H 4.296111 5.227120 5.242664 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345763 7.349120 9.047510 9.483569 10.918475 33 H 5.014561 6.460575 8.787325 8.611683 9.788198 34 H 2.965314 3.098464 4.346628 4.736683 6.078048 35 H 4.883920 5.320164 6.782427 6.368734 7.078878 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206920 7.346846 43 H 3.051762 4.063336 6.029627 6.067308 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654242 12.787017 11.411519 33 H 11.074258 12.194202 12.177211 11.026453 9.779193 34 H 6.994311 8.272524 8.735501 8.028448 6.704186 35 H 8.162327 9.020988 8.932698 7.958661 6.975332 36 H 6.258312 7.315364 7.290562 6.190831 4.903148 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730519 9.738331 8.632241 7.368983 43 H 8.453548 9.654827 9.879098 8.944839 7.635901 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127859 5.620329 6.061136 0.000000 35 H 10.054895 8.139823 6.990099 4.186910 0.000000 36 H 8.604305 6.918891 4.896917 3.974030 5.129430 37 H 6.632312 9.730597 9.760250 5.052151 7.595444 38 H 4.580447 11.775508 11.294083 6.874551 8.503385 39 H 2.671844 14.059700 13.176101 9.046142 9.917089 40 H 2.673134 13.268600 11.201484 8.646757 8.143491 41 H 4.596565 10.791826 8.889452 6.311272 6.326849 42 H 11.039581 5.196829 2.577239 4.782185 6.219359 43 H 11.231939 4.791809 3.555721 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500077 6.336047 4.949236 4.294402 0.000000 41 H 4.083745 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875024 10.707086 8.879305 43 H 3.185547 6.905734 8.517526 10.538157 9.360287 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982786 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986065072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000019 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000139 -0.000000289 2 9 0.000000388 0.000001486 -0.000000256 3 9 0.000000995 -0.000000264 0.000000375 4 8 -0.000000479 -0.000000113 -0.000000106 5 1 -0.000000497 -0.000000146 -0.000000144 6 7 0.000000416 -0.000000534 0.000000247 7 7 -0.000000172 -0.000000364 0.000000057 8 7 0.000000118 -0.000000626 0.000000214 9 7 -0.000000136 -0.000000126 -0.000000015 10 7 -0.000000113 -0.000000016 -0.000000109 11 6 0.000000013 -0.000000292 0.000000045 12 6 0.000000566 -0.000000672 0.000000338 13 6 0.000000120 -0.000000707 0.000000217 14 6 -0.000000039 -0.000000342 0.000000060 15 6 0.000000322 0.000000179 0.000000105 16 6 0.000000180 0.000000635 -0.000000103 17 6 0.000000557 0.000001055 -0.000000114 18 6 0.000000996 0.000000938 0.000000068 19 6 0.000001114 0.000000469 0.000000239 20 6 0.000000908 0.000000126 0.000000195 21 6 0.000000062 -0.000000210 0.000000056 22 6 -0.000000286 -0.000000083 -0.000000057 23 6 -0.000000915 0.000000189 -0.000000291 24 6 -0.000000515 0.000000055 -0.000000153 25 6 -0.000000436 0.000000031 -0.000000132 26 6 -0.000000748 0.000000174 -0.000000306 27 6 -0.000000709 0.000000010 -0.000000297 28 6 -0.000000253 -0.000000005 -0.000000172 29 6 0.000000121 -0.000000040 -0.000000071 30 6 -0.000000018 -0.000000132 -0.000000013 31 6 -0.000000272 0.000000129 0.000000226 32 1 -0.000000187 -0.000000148 -0.000000011 33 1 0.000000847 -0.000000828 0.000000462 34 1 -0.000000197 0.000000712 -0.000000231 35 1 0.000001213 0.000001211 0.000000043 36 1 0.000000320 -0.000000486 0.000000224 37 1 -0.000001237 0.000000316 -0.000000448 38 1 -0.000001097 0.000000281 -0.000000386 39 1 -0.000000970 0.000000256 -0.000000316 40 1 0.000000386 -0.000000187 0.000000189 41 1 0.000000238 -0.000000199 0.000000132 42 1 0.000000426 -0.000000867 0.000000338 43 1 -0.000000201 -0.000001006 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -4.14D-11 DEPred=-9.18D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00303 0.00321 0.00626 0.01108 Eigenvalues --- 0.01300 0.01495 0.01586 0.01619 0.01817 Eigenvalues --- 0.01901 0.01912 0.01998 0.02100 0.02117 Eigenvalues --- 0.02124 0.02168 0.02173 0.02200 0.02214 Eigenvalues --- 0.02226 0.02234 0.02250 0.02306 0.02397 Eigenvalues --- 0.02512 0.02552 0.02575 0.02601 0.02699 Eigenvalues --- 0.02872 0.03806 0.04582 0.05290 0.05720 Eigenvalues --- 0.05850 0.05897 0.06567 0.06725 0.07475 Eigenvalues --- 0.08182 0.08391 0.09237 0.10283 0.11950 Eigenvalues --- 0.13091 0.14119 0.15639 0.15845 0.15992 Eigenvalues --- 0.15999 0.16001 0.16007 0.16028 0.16117 Eigenvalues --- 0.16604 0.17825 0.18831 0.19686 0.21030 Eigenvalues --- 0.21863 0.22436 0.22780 0.22903 0.23829 Eigenvalues --- 0.23904 0.24303 0.24345 0.24540 0.24996 Eigenvalues --- 0.25206 0.25790 0.26026 0.26864 0.27969 Eigenvalues --- 0.29075 0.29699 0.30691 0.31700 0.32554 Eigenvalues --- 0.33121 0.34196 0.34363 0.34982 0.35074 Eigenvalues --- 0.35307 0.35354 0.35411 0.35464 0.35483 Eigenvalues --- 0.35549 0.35586 0.35670 0.35738 0.35892 Eigenvalues --- 0.36017 0.36273 0.36726 0.40921 0.41273 Eigenvalues --- 0.42622 0.42781 0.44618 0.46061 0.46312 Eigenvalues --- 0.46886 0.48218 0.48540 0.49073 0.49822 Eigenvalues --- 0.50084 0.51426 0.51649 0.52623 0.53601 Eigenvalues --- 0.54618 0.56318 0.57132 0.59053 0.60291 Eigenvalues --- 0.64890 0.67431 1.31579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.31831319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08151 0.91849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 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 0.000013 0.000004 NO Predicted change in Energy=-1.115172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295346 7.292381 2 9 0 -1.137259 7.903307 3.757344 3 9 0 3.818460 9.714436 3.897117 4 8 0 3.133856 5.686785 4.876760 5 1 0 3.390439 5.429203 3.965272 6 7 0 5.357707 7.367962 0.980742 7 7 0 4.538669 5.974595 2.543785 8 7 0 5.011177 7.105340 3.122090 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404182 9.354713 15.459119 11 6 0 4.766606 6.183694 1.261113 12 6 0 5.489164 7.921418 2.171407 13 6 0 4.924870 7.275090 4.562739 14 6 0 3.516368 7.001178 5.052423 15 6 0 2.372902 8.051390 4.906471 16 6 0 1.033186 7.531619 4.539910 17 6 0 0.076980 8.365167 4.097099 18 6 0 0.271864 9.797756 4.214309 19 6 0 1.548584 10.216227 4.189078 20 6 0 2.585781 9.405065 4.366250 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263962 6.939206 7.351955 23 6 0 1.049624 5.495462 8.874052 24 6 0 1.314163 6.747658 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268685 6.511998 11.616539 27 6 0 -0.078726 7.037703 12.848055 28 6 0 0.241588 8.363918 13.153334 29 6 0 0.910777 9.151746 12.213431 30 6 0 1.253391 8.616120 10.983742 31 6 0 -0.115860 8.912706 14.429320 32 1 0 4.496756 5.456335 0.509056 33 1 0 5.909643 8.892024 2.388625 34 1 0 0.829906 6.474758 4.644886 35 1 0 -0.578233 10.415037 4.498064 36 1 0 3.615490 8.436267 6.690835 37 1 0 0.527467 4.685068 9.359728 38 1 0 0.014821 5.481098 11.398234 39 1 0 -0.596972 6.426356 13.577648 40 1 0 1.158772 10.179902 12.450640 41 1 0 1.771605 9.219650 10.249407 42 1 0 5.255224 8.280350 4.805182 43 1 0 5.586397 6.550792 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844513 4.940495 4.201232 0.000000 5 H 3.741705 5.163765 4.307095 0.981322 0.000000 6 N 7.591473 7.083833 4.047279 4.790701 4.066491 7 N 5.582213 6.116274 4.041858 2.738449 1.906964 8 N 5.633752 6.232460 2.971636 2.935217 2.479351 9 N 2.563262 5.673809 5.372880 4.200644 5.166706 10 N 9.355936 11.814209 12.314219 11.745541 12.724672 11 C 6.831496 6.636554 4.507065 3.998210 3.126590 12 C 6.899405 6.813590 2.997373 4.226108 3.719372 13 C 4.677091 6.147579 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982360 4.138369 4.429027 18 C 5.633796 2.404867 3.561727 5.052715 5.373247 19 C 5.819264 3.570679 2.342941 4.847870 5.134016 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063075 7.087741 4.512092 5.438743 24 C 2.544561 6.213673 6.692867 4.943295 5.918780 25 C 3.990885 7.240331 7.745847 6.397005 7.375182 26 C 4.709670 8.104281 9.079977 7.369858 8.334247 27 C 6.083391 9.192976 10.122858 8.699840 9.670895 28 C 6.771022 9.507787 10.014762 9.167002 10.146344 29 C 6.299686 8.789680 8.827928 8.412775 9.382866 30 C 4.983863 7.644878 7.616176 7.029394 7.998896 31 C 8.201207 10.768158 11.271599 10.593330 11.572607 32 H 7.345231 6.948465 5.483655 4.581205 3.629064 33 H 7.405476 7.246363 2.706466 4.916235 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255879 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671963 8.121902 5.281449 6.152276 38 H 4.435974 8.097999 9.415709 7.231896 8.163725 39 H 6.781258 9.945435 11.136435 9.495868 10.454259 40 H 7.123350 9.275131 8.969579 9.025116 9.977522 41 H 4.914456 7.234718 6.692235 6.572838 7.515215 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708913 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606476 13 C 3.609249 2.432409 1.453180 4.884058 12.306694 14 C 4.483709 2.896936 2.443663 3.775375 11.367021 15 C 4.978703 3.819150 3.322577 3.615662 10.989505 16 C 5.603208 4.324032 4.244566 4.046864 11.163280 17 C 6.212260 5.294742 5.184989 4.846559 11.415175 18 C 6.498127 5.967649 5.559059 5.113905 11.273823 19 C 5.737199 5.444175 4.775524 5.062393 11.470367 20 C 4.826492 4.347789 3.566400 4.539215 11.488871 21 C 5.803500 4.364695 3.775942 2.407843 9.942344 22 C 7.095593 5.405854 5.046439 1.298653 8.870162 23 C 9.185324 7.243983 7.167334 2.302057 7.769844 24 C 9.314502 7.569922 7.250390 1.377245 6.861855 25 C 10.647103 8.982378 8.576080 2.457541 5.387463 26 C 11.821632 10.041734 9.746740 3.742254 4.826925 27 C 13.057450 11.341451 10.977526 4.877228 3.506010 28 C 13.241548 11.693430 11.178499 5.071668 2.591397 29 C 12.211895 10.805459 10.181038 4.217660 3.507820 30 C 10.884085 9.434171 8.843584 2.833515 4.829293 31 C 14.601727 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522957 34 H 5.892771 4.291819 4.494393 4.141983 11.258986 35 H 7.542652 7.051200 6.639948 5.535672 11.013596 36 H 6.064796 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013096 8.054160 3.344692 7.737966 38 H 11.858787 9.955401 9.802872 4.102064 5.627721 39 H 13.965202 12.178877 11.884067 5.842889 3.486026 40 H 12.533819 11.280695 10.550630 4.846734 3.489227 41 H 10.109254 8.807022 8.109487 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152064 2.772483 2.082459 5.053928 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148320 2.689486 1.559411 0.000000 16 C 5.148382 5.061372 3.900197 2.590412 1.483027 17 C 5.898664 5.761679 4.990705 3.821323 2.454547 18 C 6.479623 5.908834 5.304312 4.364642 2.818377 19 C 5.932113 4.986514 4.493242 3.867051 2.425010 20 C 4.977459 3.930417 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063994 4.791331 4.901585 24 C 8.811844 8.385927 6.018478 4.834574 4.749233 25 C 10.215347 9.658319 7.290813 6.184999 5.984880 26 C 11.294862 10.883491 8.486369 7.339915 7.198782 27 C 12.588240 12.073656 9.681880 8.584749 8.372980 28 C 12.909457 12.179309 9.844643 8.843416 8.523551 29 C 11.984574 11.104845 8.841260 7.917960 7.532613 30 C 10.620211 9.802124 7.517140 6.550546 6.205276 31 C 14.306909 13.515006 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049554 4.422075 34 H 5.199254 5.469882 4.173250 2.767722 2.221494 35 H 7.546484 6.960228 6.336213 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004032 5.731559 5.879562 38 H 11.217589 11.002633 8.605288 7.405457 7.369527 39 H 13.435917 13.014553 10.605644 9.483114 9.308609 40 H 12.417393 11.380495 9.210886 8.390242 7.932160 41 H 9.948693 8.986642 6.786943 5.913921 5.502123 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062467 3.636594 2.647860 22 C 3.126236 4.172570 4.688772 4.610252 3.885674 23 C 4.788631 5.656901 6.389668 6.669600 6.161579 24 C 4.880499 5.632731 6.062410 6.221654 5.788346 25 C 6.132394 6.712386 6.954227 7.133692 6.846961 26 C 7.190463 7.746804 8.098718 8.398014 8.142817 27 C 8.396760 8.852437 9.070964 9.366378 9.200273 28 C 8.689673 9.057731 9.053341 9.246468 9.153801 29 C 7.843642 8.196876 8.050559 8.119739 8.027955 30 C 6.538165 6.990907 6.941534 6.986769 6.796242 31 C 10.051275 10.348516 10.260609 10.456199 10.431043 32 H 5.705340 6.392948 7.101166 6.700064 5.841424 33 H 5.500778 6.100527 5.994833 4.900406 3.901572 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258116 7.640158 7.172855 38 H 7.230374 7.850369 8.385010 8.760469 8.453174 39 H 9.249850 9.700207 9.989662 10.349482 10.190804 40 H 8.343190 8.616565 8.292755 8.270833 8.245853 41 H 5.999422 6.438384 6.245466 6.145770 5.942121 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047508 9.483567 10.918473 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098459 4.346624 4.736674 6.078037 35 H 4.883921 5.320166 6.782434 6.368734 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063336 6.029625 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177221 11.026466 9.779205 34 H 6.994305 8.272515 8.735487 8.028430 6.704168 35 H 8.162332 9.020989 8.932686 7.958639 6.975312 36 H 6.258313 7.315366 7.290566 6.190837 4.903153 37 H 2.915104 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730520 9.738336 8.632249 7.368990 43 H 8.453548 9.654830 9.879106 8.944852 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127844 5.620326 6.061157 0.000000 35 H 10.054881 8.139805 6.990124 4.186910 0.000000 36 H 8.604309 6.918888 4.896924 3.974029 5.129433 37 H 6.632312 9.730596 9.760255 5.052148 7.595452 38 H 4.580447 11.775507 11.294087 6.874550 8.503400 39 H 2.671845 14.059698 13.176107 9.046135 9.917095 40 H 2.673134 13.268596 11.201498 8.646736 8.143459 41 H 4.596565 10.791822 8.889465 6.311251 6.326819 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231948 4.791813 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500083 6.336046 4.949236 4.294403 0.000000 41 H 4.083753 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875020 10.707085 8.879316 43 H 3.185547 6.905731 8.517519 10.538156 9.360305 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982803 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987958433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1165 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1892 14. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000865 0.000000106 -0.000000240 2 9 0.000000355 0.000001471 -0.000000259 3 9 0.000001050 -0.000000271 0.000000384 4 8 -0.000000515 -0.000000157 -0.000000138 5 1 -0.000000505 -0.000000135 -0.000000102 6 7 0.000000439 -0.000000487 0.000000192 7 7 -0.000000159 -0.000000386 0.000000033 8 7 0.000000203 -0.000000571 0.000000167 9 7 -0.000000151 -0.000000127 -0.000000020 10 7 -0.000000114 -0.000000020 -0.000000080 11 6 -0.000000050 -0.000000369 0.000000137 12 6 0.000000515 -0.000000665 0.000000403 13 6 0.000000053 -0.000000779 0.000000187 14 6 0.000000038 -0.000000063 -0.000000007 15 6 0.000000253 -0.000000008 -0.000000034 16 6 0.000000166 0.000000685 -0.000000078 17 6 0.000000612 0.000001068 -0.000000113 18 6 0.000000994 0.000000894 0.000000135 19 6 0.000001070 0.000000589 0.000000176 20 6 0.000000908 0.000000052 0.000000253 21 6 0.000000068 -0.000000297 0.000000191 22 6 -0.000000248 -0.000000043 -0.000000094 23 6 -0.000000914 0.000000190 -0.000000338 24 6 -0.000000505 0.000000053 -0.000000147 25 6 -0.000000436 0.000000055 -0.000000132 26 6 -0.000000791 0.000000174 -0.000000309 27 6 -0.000000726 0.000000167 -0.000000236 28 6 -0.000000276 -0.000000012 -0.000000106 29 6 0.000000093 -0.000000079 0.000000054 30 6 0.000000003 -0.000000150 0.000000021 31 6 -0.000000218 0.000000068 -0.000000002 32 1 -0.000000170 -0.000000143 -0.000000019 33 1 0.000000861 -0.000000821 0.000000468 34 1 -0.000000182 0.000000726 -0.000000243 35 1 0.000001229 0.000001211 0.000000042 36 1 0.000000320 -0.000000467 0.000000196 37 1 -0.000001230 0.000000306 -0.000000446 38 1 -0.000001138 0.000000287 -0.000000401 39 1 -0.000000997 0.000000272 -0.000000363 40 1 0.000000430 -0.000000231 0.000000189 41 1 0.000000289 -0.000000205 0.000000138 42 1 0.000000428 -0.000000872 0.000000341 43 1 -0.000000188 -0.000001017 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000024 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -5.00D-12 DEPred=-1.12D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00188 0.00335 0.00696 0.01097 Eigenvalues --- 0.01304 0.01477 0.01598 0.01656 0.01816 Eigenvalues --- 0.01903 0.01912 0.02011 0.02100 0.02110 Eigenvalues --- 0.02123 0.02170 0.02175 0.02209 0.02214 Eigenvalues --- 0.02233 0.02239 0.02253 0.02315 0.02410 Eigenvalues --- 0.02512 0.02551 0.02577 0.02608 0.02696 Eigenvalues --- 0.02870 0.03866 0.04567 0.05270 0.05715 Eigenvalues --- 0.05854 0.05902 0.06583 0.06729 0.07470 Eigenvalues --- 0.08331 0.08542 0.09226 0.10360 0.12064 Eigenvalues --- 0.13126 0.14034 0.15724 0.15846 0.15992 Eigenvalues --- 0.15997 0.16001 0.16006 0.16027 0.16114 Eigenvalues --- 0.16666 0.17847 0.18818 0.19686 0.21023 Eigenvalues --- 0.21939 0.22488 0.22760 0.22914 0.23850 Eigenvalues --- 0.23908 0.24310 0.24345 0.24542 0.24995 Eigenvalues --- 0.25153 0.25786 0.25956 0.26856 0.28053 Eigenvalues --- 0.28982 0.29719 0.30802 0.31716 0.32579 Eigenvalues --- 0.33151 0.34159 0.34363 0.34993 0.35072 Eigenvalues --- 0.35304 0.35354 0.35409 0.35466 0.35483 Eigenvalues --- 0.35528 0.35582 0.35683 0.35737 0.35892 Eigenvalues --- 0.36017 0.36267 0.36696 0.40975 0.41783 Eigenvalues --- 0.42741 0.42927 0.44681 0.46055 0.46304 Eigenvalues --- 0.46888 0.48269 0.48547 0.49283 0.49759 Eigenvalues --- 0.49966 0.51452 0.51634 0.52634 0.53648 Eigenvalues --- 0.54658 0.56334 0.57215 0.58990 0.60380 Eigenvalues --- 0.64905 0.67484 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.97337403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85812 0.14188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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0.00000 0.00353 D91 0.00131 0.00000 -0.00000 0.00000 0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.311234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295346 7.292381 2 9 0 -1.137257 7.903306 3.757339 3 9 0 3.818462 9.714438 3.897125 4 8 0 3.133857 5.686785 4.876759 5 1 0 3.390443 5.429202 3.965273 6 7 0 5.357699 7.367965 0.980742 7 7 0 4.538678 5.974592 2.543787 8 7 0 5.011178 7.105341 3.122091 9 7 0 2.005102 7.550183 8.468287 10 7 0 -0.404179 9.354714 15.459120 11 6 0 4.766609 6.183692 1.261115 12 6 0 5.489155 7.921422 2.171407 13 6 0 4.924871 7.275090 4.562740 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372902 8.051390 4.906471 16 6 0 1.033187 7.531618 4.539908 17 6 0 0.076981 8.365167 4.097096 18 6 0 0.271864 9.797756 4.214308 19 6 0 1.548585 10.216228 4.189080 20 6 0 2.585782 9.405065 4.366253 21 6 0 3.014538 7.630050 6.283712 22 6 0 2.263961 6.939205 7.351954 23 6 0 1.049620 5.495462 8.874051 24 6 0 1.314162 6.747657 9.348831 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268683 6.511999 11.616539 27 6 0 -0.078728 7.037705 12.848055 28 6 0 0.241589 8.363918 13.153334 29 6 0 0.910780 9.151746 12.213432 30 6 0 1.253394 8.616119 10.983743 31 6 0 -0.115858 8.912707 14.429320 32 1 0 4.496764 5.456331 0.509058 33 1 0 5.909626 8.892033 2.388623 34 1 0 0.829907 6.474757 4.644882 35 1 0 -0.578233 10.415036 4.498063 36 1 0 3.615488 8.436267 6.690835 37 1 0 0.527462 4.685069 9.359727 38 1 0 0.014817 5.481099 11.398234 39 1 0 -0.596975 6.426358 13.577648 40 1 0 1.158777 10.179901 12.450641 41 1 0 1.771609 9.219648 10.249408 42 1 0 5.255225 8.280349 4.805183 43 1 0 5.586398 6.550791 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741707 5.163768 4.307098 0.981322 0.000000 6 N 7.591472 7.083822 4.047281 4.790698 4.066488 7 N 5.582216 6.116280 4.041867 2.738451 1.906965 8 N 5.633754 6.232459 2.971639 2.935216 2.479350 9 N 2.563262 5.673813 5.372876 4.200644 5.166707 10 N 9.355936 11.814215 12.314212 11.745542 12.724673 11 C 6.831497 6.636553 4.507073 3.998209 3.126589 12 C 6.899404 6.813578 2.997370 4.226105 3.719370 13 C 4.677093 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965993 16 C 3.605586 2.336963 3.596613 2.815971 3.210454 17 C 4.713316 1.342805 3.982361 4.138369 4.429029 18 C 5.633794 2.404866 3.561727 5.052714 5.373250 19 C 5.819263 3.570680 2.342941 4.847870 5.134019 20 C 5.125005 4.060428 1.354730 3.792968 4.076243 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696194 2.907209 3.875394 23 C 1.715764 6.063076 7.087738 4.512094 5.438745 24 C 2.544561 6.213676 6.692863 4.943296 5.918781 25 C 3.990885 7.240335 7.745841 6.397006 7.375183 26 C 4.709671 8.104284 9.079972 7.369859 8.334249 27 C 6.083392 9.192980 10.122852 8.699841 9.670897 28 C 6.771022 9.507792 10.014755 9.167003 10.146344 29 C 6.299686 8.789685 8.827921 8.412775 9.382866 30 C 4.983863 7.644883 7.616169 7.029394 7.998896 31 C 8.201207 10.768163 11.271592 10.593330 11.572607 32 H 7.345232 6.948468 5.483664 4.581205 3.629064 33 H 7.405473 7.246346 2.706455 4.916231 4.563256 34 H 3.021474 2.588092 4.470586 2.445987 2.848052 35 H 6.255877 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152278 38 H 4.435974 8.098002 9.415705 7.231898 8.163728 39 H 6.781259 9.945439 11.136430 9.495869 10.454261 40 H 7.123350 9.275136 8.969571 9.025116 9.977522 41 H 4.914456 7.234723 6.692228 6.572838 7.515215 42 H 5.277484 6.488757 2.223841 3.351403 3.508832 43 H 4.675123 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708909 14.235971 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606472 13 C 3.609248 2.432408 1.453180 4.884058 12.306693 14 C 4.483706 2.896938 2.443663 3.775375 11.367020 15 C 4.978698 3.819155 3.322577 3.615663 10.989505 16 C 5.603200 4.324037 4.244565 4.046866 11.163283 17 C 6.212251 5.294748 5.184988 4.846562 11.415178 18 C 6.498119 5.967656 5.559058 5.113906 11.273824 19 C 5.737193 5.444183 4.775525 5.062393 11.470366 20 C 4.826488 4.347796 3.566401 4.539214 11.488868 21 C 5.803498 4.364698 3.775942 2.407843 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870163 23 C 9.185322 7.243986 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250391 1.377245 6.861856 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041737 9.746741 3.742254 4.826925 27 C 13.057447 11.341454 10.977526 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071668 2.591397 29 C 12.211891 10.805461 10.181037 4.217660 3.507820 30 C 10.884082 9.434172 8.843583 2.833514 4.829293 31 C 14.601723 13.098211 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349026 14.522950 34 H 5.892763 4.291823 4.494392 4.141986 11.258990 35 H 7.542644 7.051207 6.639947 5.535674 11.013598 36 H 6.064794 4.910206 4.056507 2.556917 9.689380 37 H 10.036758 8.013099 8.054162 3.344692 7.737967 38 H 11.858785 9.955404 9.802873 4.102064 5.627721 39 H 13.965200 12.178879 11.884068 5.842889 3.486026 40 H 12.533815 11.280696 10.550628 4.846734 3.489227 41 H 10.109250 8.807023 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152066 2.772478 2.082459 5.053928 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744128 4.148313 2.689486 1.559411 0.000000 16 C 5.148381 5.061363 3.900197 2.590412 1.483027 17 C 5.898664 5.761668 4.990705 3.821323 2.454547 18 C 6.479625 5.908823 5.304311 4.364642 2.818376 19 C 5.932116 4.986505 4.493243 3.867052 2.425010 20 C 4.977462 3.930410 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688720 23 C 8.499792 8.397630 6.063996 4.791332 4.901585 24 C 8.811845 8.385924 6.018478 4.834575 4.749233 25 C 10.215347 9.658315 7.290813 6.184999 5.984880 26 C 11.294863 10.883489 8.486370 7.339916 7.198783 27 C 12.588241 12.073653 9.681880 8.584750 8.372981 28 C 12.909456 12.179305 9.844643 8.843415 8.523551 29 C 11.984574 11.104841 8.841259 7.917959 7.532613 30 C 10.620211 9.802119 7.517139 6.550545 6.205276 31 C 14.306909 13.515002 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049549 4.422064 34 H 5.199252 5.469874 4.173250 2.767722 2.221494 35 H 7.546485 6.960218 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217591 11.002631 8.605290 7.405458 7.369528 39 H 13.435918 13.014551 10.605644 9.483115 9.308609 40 H 12.417392 11.380490 9.210884 8.390241 7.932160 41 H 9.948692 8.986637 6.786941 5.913920 5.502123 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610252 3.885673 23 C 4.788632 5.656901 6.389666 6.669599 6.161577 24 C 4.880501 5.632733 6.062410 6.221654 5.788344 25 C 6.132396 6.712388 6.954227 7.133691 6.846959 26 C 7.190465 7.746806 8.098717 8.398012 8.142815 27 C 8.396762 8.852439 9.070963 9.366377 9.200270 28 C 8.689675 9.057734 9.053341 9.246467 9.153798 29 C 7.843645 8.196879 8.050560 8.119738 8.027953 30 C 6.538168 6.990910 6.941535 6.986769 6.796240 31 C 10.051278 10.348519 10.260610 10.456198 10.431041 32 H 5.705343 6.392951 7.101170 6.700070 5.841430 33 H 5.500765 6.100510 5.994816 4.900390 3.901559 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258115 7.640157 7.172853 38 H 7.230376 7.850371 8.385009 8.760468 8.453172 39 H 9.249852 9.700209 9.989661 10.349481 10.190801 40 H 8.343193 8.616568 8.292757 8.270832 8.245850 41 H 5.999425 6.438388 6.245468 6.145770 5.942119 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047510 9.483568 10.918474 33 H 5.014564 6.460578 8.787328 8.611686 9.788202 34 H 2.965312 3.098461 4.346626 4.736678 6.078041 35 H 4.883922 5.320166 6.782432 6.368735 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654241 12.787014 11.411517 33 H 11.074260 12.194205 12.177214 11.026458 9.779198 34 H 6.994308 8.272519 8.735491 8.028434 6.704172 35 H 8.162332 9.020989 8.932688 7.958642 6.975314 36 H 6.258312 7.315365 7.290564 6.190835 4.903152 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730519 9.738334 8.632247 7.368989 43 H 8.453549 9.654830 9.879106 8.944851 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127848 5.620327 6.061145 0.000000 35 H 10.054883 8.139810 6.990107 4.186910 0.000000 36 H 8.604307 6.918889 4.896919 3.974029 5.129433 37 H 6.632312 9.730598 9.760252 5.052150 7.595450 38 H 4.580447 11.775509 11.294084 6.874553 8.503399 39 H 2.671845 14.059700 13.176103 9.046139 9.917095 40 H 2.673134 13.268597 11.201490 8.646740 8.143463 41 H 4.596565 10.791823 8.889458 6.311255 6.326823 42 H 11.039585 5.196829 2.577239 4.782186 6.219361 43 H 11.231948 4.791810 3.555718 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500081 6.336046 4.949237 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875021 10.707085 8.879314 43 H 3.185548 6.905733 8.517522 10.538157 9.360303 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982801 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987754275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2476 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 2007. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000833 0.000000121 -0.000000290 2 9 0.000000295 0.000001462 -0.000000272 3 9 0.000000937 -0.000000284 0.000000329 4 8 -0.000000494 -0.000000132 -0.000000101 5 1 -0.000000506 -0.000000129 -0.000000134 6 7 0.000000536 -0.000000576 0.000000165 7 7 -0.000000308 -0.000000213 0.000000058 8 7 0.000000160 -0.000000665 0.000000195 9 7 -0.000000203 -0.000000065 0.000000011 10 7 -0.000000109 -0.000000036 -0.000000147 11 6 -0.000000021 -0.000000331 0.000000072 12 6 0.000000555 -0.000000716 0.000000468 13 6 0.000000067 -0.000000721 0.000000201 14 6 -0.000000025 -0.000000191 0.000000024 15 6 0.000000308 0.000000074 0.000000065 16 6 0.000000204 0.000000668 -0.000000101 17 6 0.000000654 0.000000971 -0.000000030 18 6 0.000000997 0.000001016 0.000000014 19 6 0.000001125 0.000000505 0.000000211 20 6 0.000000987 0.000000100 0.000000271 21 6 0.000000077 -0.000000228 0.000000041 22 6 -0.000000287 -0.000000127 -0.000000038 23 6 -0.000000876 0.000000192 -0.000000315 24 6 -0.000000502 0.000000043 -0.000000189 25 6 -0.000000433 0.000000052 -0.000000133 26 6 -0.000000783 0.000000178 -0.000000284 27 6 -0.000000717 0.000000160 -0.000000253 28 6 -0.000000272 0.000000008 -0.000000106 29 6 0.000000086 -0.000000102 0.000000050 30 6 -0.000000001 -0.000000126 0.000000014 31 6 -0.000000225 0.000000067 0.000000071 32 1 -0.000000208 -0.000000134 -0.000000028 33 1 0.000000897 -0.000000854 0.000000457 34 1 -0.000000196 0.000000716 -0.000000236 35 1 0.000001202 0.000001218 0.000000068 36 1 0.000000335 -0.000000483 0.000000233 37 1 -0.000001223 0.000000312 -0.000000450 38 1 -0.000001127 0.000000275 -0.000000408 39 1 -0.000000988 0.000000273 -0.000000360 40 1 0.000000416 -0.000000221 0.000000184 41 1 0.000000277 -0.000000207 0.000000135 42 1 0.000000422 -0.000000876 0.000000346 43 1 -0.000000200 -0.000000993 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000485 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 0.000000051 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= 1.82D-11 DEPred=-1.31D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00169 0.00285 0.00690 0.01088 Eigenvalues --- 0.01316 0.01488 0.01598 0.01635 0.01817 Eigenvalues --- 0.01903 0.01909 0.01993 0.02105 0.02113 Eigenvalues --- 0.02122 0.02170 0.02175 0.02209 0.02214 Eigenvalues --- 0.02233 0.02240 0.02252 0.02313 0.02400 Eigenvalues --- 0.02514 0.02558 0.02579 0.02604 0.02705 Eigenvalues --- 0.02834 0.03842 0.04640 0.05309 0.05723 Eigenvalues --- 0.05855 0.05907 0.06568 0.06768 0.07481 Eigenvalues --- 0.08294 0.08634 0.09250 0.10471 0.11903 Eigenvalues --- 0.12996 0.14466 0.15718 0.15852 0.15991 Eigenvalues --- 0.15999 0.16001 0.16007 0.16032 0.16136 Eigenvalues --- 0.16759 0.17855 0.18869 0.19774 0.20988 Eigenvalues --- 0.21877 0.22450 0.22734 0.22922 0.23848 Eigenvalues --- 0.23920 0.24316 0.24344 0.24543 0.24998 Eigenvalues --- 0.25214 0.25724 0.26037 0.26827 0.28091 Eigenvalues --- 0.29123 0.29745 0.30535 0.31760 0.32590 Eigenvalues --- 0.33188 0.34209 0.34365 0.34991 0.35075 Eigenvalues --- 0.35311 0.35355 0.35409 0.35465 0.35484 Eigenvalues --- 0.35535 0.35610 0.35696 0.35740 0.35892 Eigenvalues --- 0.36015 0.36281 0.36737 0.40987 0.41594 Eigenvalues --- 0.42688 0.42871 0.44581 0.46057 0.46298 Eigenvalues --- 0.46889 0.48162 0.48528 0.49241 0.49853 Eigenvalues --- 0.50235 0.51464 0.51643 0.52659 0.53613 Eigenvalues --- 0.54589 0.56351 0.57249 0.59004 0.60383 Eigenvalues --- 0.64896 0.67442 1.31970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.44833905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23529 0.76471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.211104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137261 7.903300 3.757348 3 9 0 3.818456 9.714436 3.897116 4 8 0 3.133860 5.686785 4.876760 5 1 0 3.390440 5.429204 3.965272 6 7 0 5.357708 7.367966 0.980741 7 7 0 4.538667 5.974600 2.543783 8 7 0 5.011177 7.105343 3.122089 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404184 9.354717 15.459117 11 6 0 4.766604 6.183699 1.261112 12 6 0 5.489166 7.921421 2.171407 13 6 0 4.924871 7.275092 4.562738 14 6 0 3.516370 7.001177 5.052423 15 6 0 2.372902 8.051388 4.906471 16 6 0 1.033186 7.531615 4.539911 17 6 0 0.076978 8.365162 4.097102 18 6 0 0.271860 9.797751 4.214313 19 6 0 1.548579 10.216224 4.189080 20 6 0 2.585778 9.405063 4.366250 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939204 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268674 6.512003 11.616534 27 6 0 -0.078738 7.037709 12.848050 28 6 0 0.241587 8.363920 13.153333 29 6 0 0.910788 9.151744 12.213435 30 6 0 1.253403 8.616116 10.983746 31 6 0 -0.115862 8.912709 14.429318 32 1 0 4.496754 5.456341 0.509053 33 1 0 5.909647 8.892026 2.388625 34 1 0 0.829907 6.474753 4.644886 35 1 0 -0.578237 10.415031 4.498070 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527473 4.685066 9.359731 38 1 0 0.014800 5.481106 11.398226 39 1 0 -0.596993 6.426365 13.577639 40 1 0 1.158791 10.179897 12.450646 41 1 0 1.771625 9.219643 10.249414 42 1 0 5.255224 8.280352 4.805181 43 1 0 5.586399 6.550794 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163765 4.307094 0.981322 0.000000 6 N 7.591476 7.083837 4.047278 4.790703 4.066493 7 N 5.582214 6.116272 4.041855 2.738449 1.906964 8 N 5.633754 6.232461 2.971635 2.935217 2.479353 9 N 2.563262 5.673807 5.372879 4.200644 5.166706 10 N 9.355936 11.814204 12.314217 11.745542 12.724673 11 C 6.831498 6.636554 4.507063 3.998211 3.126591 12 C 6.899407 6.813595 2.997374 4.226110 3.719374 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965989 16 C 3.605586 2.336963 3.596612 2.815971 3.210450 17 C 4.713316 1.342805 3.982360 4.138369 4.429025 18 C 5.633794 2.404867 3.561727 5.052715 5.373246 19 C 5.819263 3.570679 2.342941 4.847870 5.134015 20 C 5.125006 4.060428 1.354729 3.792968 4.076239 21 C 2.870411 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696197 2.907209 3.875394 23 C 1.715764 6.063073 7.087741 4.512093 5.438744 24 C 2.544561 6.213670 6.692866 4.943295 5.918780 25 C 3.990885 7.240327 7.745845 6.397006 7.375183 26 C 4.709671 8.104268 9.079975 7.369860 8.334248 27 C 6.083392 9.192964 10.122855 8.699842 9.670896 28 C 6.771022 9.507782 10.014760 9.167003 10.146344 29 C 6.299686 8.789682 8.827927 8.412775 9.382866 30 C 4.983863 7.644881 7.616175 7.029394 7.998895 31 C 8.201207 10.768153 11.271597 10.593330 11.572607 32 H 7.345233 6.948464 5.483651 4.581206 3.629065 33 H 7.405479 7.246371 2.706471 4.916237 4.563262 34 H 3.021474 2.588092 4.470585 2.445988 2.848048 35 H 6.255877 2.677680 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078923 3.329037 4.064698 37 H 2.446090 6.671961 8.121902 5.281450 6.152277 38 H 4.435974 8.097980 9.415706 7.231898 8.163728 39 H 6.781259 9.945418 11.136432 9.495870 10.454261 40 H 7.123350 9.275138 8.969579 9.025115 9.977521 41 H 4.914456 7.234729 6.692236 6.572837 7.515214 42 H 5.277483 6.488758 2.223844 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149487 0.000000 10 N 15.708913 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483710 2.896934 2.443663 3.775375 11.367021 15 C 4.978703 3.819147 3.322577 3.615662 10.989504 16 C 5.603210 4.324028 4.244566 4.046863 11.163278 17 C 6.212263 5.294739 5.184989 4.846557 11.415171 18 C 6.498130 5.967646 5.559059 5.113901 11.273816 19 C 5.737201 5.444172 4.775524 5.062390 11.470362 20 C 4.826492 4.347786 3.566399 4.539214 11.488868 21 C 5.803501 4.364694 3.775942 2.407843 9.942344 22 C 7.095594 5.405854 5.046439 1.298653 8.870163 23 C 9.185326 7.243984 7.167335 2.302057 7.769844 24 C 9.314503 7.569923 7.250391 1.377245 6.861856 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041736 9.746742 3.742255 4.826925 27 C 13.057451 11.341453 10.977528 4.877228 3.506010 28 C 13.241548 11.693429 11.178499 5.071668 2.591397 29 C 12.211894 10.805458 10.181037 4.217660 3.507820 30 C 10.884085 9.434169 8.843583 2.833514 4.829293 31 C 14.601727 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892772 4.291816 4.494393 4.141983 11.258986 35 H 7.542656 7.051197 6.639948 5.535668 11.013587 36 H 6.064796 4.910203 4.056506 2.556918 9.689381 37 H 10.036762 8.013097 8.054162 3.344692 7.737967 38 H 11.858790 9.955404 9.802876 4.102064 5.627721 39 H 13.965204 12.178879 11.884070 5.842890 3.486026 40 H 12.533817 11.280693 10.550627 4.846734 3.489227 41 H 10.109253 8.807019 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152063 2.772484 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744125 4.148321 2.689486 1.559411 0.000000 16 C 5.148380 5.061375 3.900197 2.590412 1.483027 17 C 5.898663 5.761683 4.990705 3.821323 2.454547 18 C 6.479622 5.908838 5.304312 4.364642 2.818376 19 C 5.932112 4.986517 4.493242 3.867051 2.425010 20 C 4.977457 3.930419 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063995 4.791332 4.901585 24 C 8.811845 8.385928 6.018478 4.834575 4.749233 25 C 10.215348 9.658319 7.290813 6.184999 5.984879 26 C 11.294864 10.883493 8.486372 7.339917 7.198780 27 C 12.588241 12.073657 9.681882 8.584750 8.372978 28 C 12.909457 12.179309 9.844644 8.843416 8.523550 29 C 11.984573 11.104844 8.841258 7.917959 7.532614 30 C 10.620210 9.802123 7.517138 6.550545 6.205277 31 C 14.306909 13.515006 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897946 5.530126 33 H 3.148471 1.079844 2.882885 4.049556 4.422079 34 H 5.199253 5.469885 4.173250 2.767723 2.221494 35 H 7.546483 6.960233 6.336213 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208191 37 H 9.263032 9.314740 7.004033 5.731560 5.879562 38 H 11.217592 11.002636 8.605293 7.405459 7.369523 39 H 13.435919 13.014556 10.605648 9.483115 9.308605 40 H 12.417391 11.380493 9.210882 8.390241 7.932162 41 H 9.948691 8.986640 6.786938 5.913919 5.502127 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126236 4.172569 4.688770 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669598 6.161578 24 C 4.880498 5.632728 6.062405 6.221652 5.788344 25 C 6.132392 6.712382 6.954221 7.133688 6.846959 26 C 7.190458 7.746793 8.098705 8.398005 8.142812 27 C 8.396754 8.852427 9.070952 9.366369 9.200268 28 C 8.689671 9.057726 9.053334 9.246463 9.153798 29 C 7.843644 8.196878 8.050559 8.119739 8.027955 30 C 6.538169 6.990910 6.941535 6.986770 6.796243 31 C 10.051274 10.348511 10.260602 10.456194 10.431041 32 H 5.705338 6.392946 7.101163 6.700061 5.841421 33 H 5.500784 6.100533 5.994841 4.900413 3.901578 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720764 37 H 5.620431 6.437493 7.258114 7.640157 7.172854 38 H 7.230365 7.850354 8.384993 8.760457 8.453168 39 H 9.249843 9.700194 9.989646 10.349471 10.190798 40 H 8.343195 8.616570 8.292760 8.270836 8.245855 41 H 5.999430 6.438394 6.245475 6.145777 5.942125 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014572 6.460585 8.787333 8.611693 9.788208 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883919 5.320163 6.782430 6.368729 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074267 12.194212 12.177221 11.026465 9.779204 34 H 6.994301 8.272512 8.735487 8.028434 6.704173 35 H 8.162317 9.020973 8.932678 7.958639 6.975313 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738335 8.632246 7.368987 43 H 8.453553 9.654835 9.879108 8.944850 7.635910 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127844 5.620324 6.061161 0.000000 35 H 10.054872 8.139803 6.990132 4.186910 0.000000 36 H 8.604308 6.918887 4.896925 3.974029 5.129430 37 H 6.632312 9.730599 9.760257 5.052149 7.595449 38 H 4.580447 11.775509 11.294091 6.874542 8.503379 39 H 2.671845 14.059699 13.176110 9.046130 9.917075 40 H 2.673134 13.268595 11.201496 8.646742 8.143465 41 H 4.596565 10.791821 8.889463 6.311259 6.326829 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791814 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319424 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875024 10.707088 8.879311 43 H 3.185548 6.905731 8.517529 10.538164 9.360300 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988485417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 484. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000145 -0.000000303 2 9 0.000000467 0.000001514 -0.000000240 3 9 0.000001083 -0.000000256 0.000000371 4 8 -0.000000519 -0.000000156 -0.000000110 5 1 -0.000000491 -0.000000123 -0.000000113 6 7 0.000000365 -0.000000466 0.000000344 7 7 -0.000000102 -0.000000514 0.000000011 8 7 0.000000205 -0.000000543 0.000000256 9 7 -0.000000112 -0.000000127 -0.000000050 10 7 -0.000000146 0.000000040 0.000000029 11 6 0.000000050 -0.000000293 0.000000068 12 6 0.000000483 -0.000000647 0.000000161 13 6 0.000000102 -0.000000727 0.000000203 14 6 -0.000000061 -0.000000328 0.000000086 15 6 0.000000392 0.000000166 0.000000109 16 6 0.000000144 0.000000624 -0.000000124 17 6 0.000000401 0.000001059 -0.000000141 18 6 0.000001047 0.000000934 0.000000052 19 6 0.000001179 0.000000457 0.000000243 20 6 0.000000742 0.000000191 0.000000211 21 6 0.000000071 -0.000000254 0.000000124 22 6 -0.000000274 -0.000000052 -0.000000056 23 6 -0.000000925 0.000000183 -0.000000336 24 6 -0.000000509 0.000000051 -0.000000154 25 6 -0.000000439 0.000000029 -0.000000137 26 6 -0.000000786 0.000000173 -0.000000260 27 6 -0.000000684 0.000000201 -0.000000234 28 6 -0.000000278 0.000000043 -0.000000059 29 6 0.000000043 -0.000000136 0.000000072 30 6 -0.000000011 -0.000000077 0.000000044 31 6 -0.000000156 -0.000000057 -0.000000212 32 1 -0.000000181 -0.000000159 -0.000000010 33 1 0.000000831 -0.000000845 0.000000477 34 1 -0.000000190 0.000000672 -0.000000225 35 1 0.000001207 0.000001202 0.000000051 36 1 0.000000313 -0.000000487 0.000000207 37 1 -0.000001241 0.000000318 -0.000000440 38 1 -0.000001110 0.000000274 -0.000000401 39 1 -0.000000964 0.000000265 -0.000000365 40 1 0.000000403 -0.000000230 0.000000167 41 1 0.000000257 -0.000000206 0.000000125 42 1 0.000000437 -0.000000841 0.000000352 43 1 -0.000000211 -0.000001018 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= 1.09D-11 DEPred=-9.21D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00233 0.00347 0.00641 0.01100 Eigenvalues --- 0.01315 0.01482 0.01593 0.01635 0.01817 Eigenvalues --- 0.01901 0.01911 0.02004 0.02103 0.02113 Eigenvalues --- 0.02123 0.02170 0.02173 0.02205 0.02214 Eigenvalues --- 0.02230 0.02234 0.02250 0.02313 0.02403 Eigenvalues --- 0.02516 0.02554 0.02587 0.02605 0.02686 Eigenvalues --- 0.02856 0.03841 0.04629 0.05181 0.05728 Eigenvalues --- 0.05865 0.05907 0.06578 0.06730 0.07473 Eigenvalues --- 0.08293 0.08473 0.09221 0.10316 0.12035 Eigenvalues --- 0.13119 0.13647 0.15679 0.15830 0.15992 Eigenvalues --- 0.15997 0.16001 0.16006 0.16027 0.16108 Eigenvalues --- 0.16633 0.17841 0.18828 0.19726 0.21027 Eigenvalues --- 0.21911 0.22435 0.22723 0.22909 0.23804 Eigenvalues --- 0.23889 0.24295 0.24324 0.24553 0.24995 Eigenvalues --- 0.25117 0.25568 0.25924 0.26898 0.28067 Eigenvalues --- 0.28895 0.29705 0.30733 0.31691 0.32560 Eigenvalues --- 0.33152 0.34130 0.34356 0.34977 0.35065 Eigenvalues --- 0.35301 0.35355 0.35400 0.35465 0.35482 Eigenvalues --- 0.35519 0.35580 0.35687 0.35736 0.35892 Eigenvalues --- 0.36015 0.36275 0.36664 0.40945 0.41367 Eigenvalues --- 0.42685 0.42790 0.44642 0.46057 0.46311 Eigenvalues --- 0.46848 0.48103 0.48514 0.49215 0.49692 Eigenvalues --- 0.49969 0.51470 0.51636 0.52598 0.53649 Eigenvalues --- 0.54670 0.56315 0.57115 0.58996 0.60304 Eigenvalues --- 0.64886 0.67444 1.29638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.59473462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09683573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60809 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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-0.00000 -0.00083 D96 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.474591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683745 5.295345 7.292379 2 9 0 -1.137250 7.903349 3.757338 3 9 0 3.818487 9.714434 3.897134 4 8 0 3.133840 5.686786 4.876752 5 1 0 3.390427 5.429202 3.965265 6 7 0 5.357692 7.367955 0.980741 7 7 0 4.538669 5.974581 2.543785 8 7 0 5.011176 7.105327 3.122091 9 7 0 2.005102 7.550180 8.468288 10 7 0 -0.404194 9.354712 15.459116 11 6 0 4.766598 6.183683 1.261113 12 6 0 5.489154 7.921409 2.171406 13 6 0 4.924870 7.275073 4.562740 14 6 0 3.516365 7.001172 5.052423 15 6 0 2.372909 8.051399 4.906478 16 6 0 1.033189 7.531641 4.539914 17 6 0 0.076992 8.365197 4.097097 18 6 0 0.271889 9.797785 4.214306 19 6 0 1.548613 10.216244 4.189081 20 6 0 2.585802 9.405072 4.366259 21 6 0 3.014542 7.630047 6.283714 22 6 0 2.263960 6.939203 7.351955 23 6 0 1.049616 5.495461 8.874049 24 6 0 1.314160 6.747655 9.348831 25 6 0 0.937957 7.291310 10.666854 26 6 0 0.268744 6.511973 11.616565 27 6 0 -0.078670 7.037679 12.848080 28 6 0 0.241581 8.363915 13.153332 29 6 0 0.910711 9.151764 12.213405 30 6 0 1.253329 8.616137 10.983717 31 6 0 -0.115870 8.912704 14.429317 32 1 0 4.496747 5.456325 0.509056 33 1 0 5.909631 8.892016 2.388623 34 1 0 0.829897 6.474782 4.644892 35 1 0 -0.578204 10.415073 4.498057 36 1 0 3.615503 8.436253 6.690841 37 1 0 0.527451 4.685071 9.359723 38 1 0 0.014934 5.481055 11.398282 39 1 0 -0.596868 6.426315 13.577693 40 1 0 1.158657 10.179936 12.450593 41 1 0 1.771498 9.219682 10.249363 42 1 0 5.255235 8.280329 4.805186 43 1 0 5.586389 6.550766 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220748 0.000000 3 F 5.967676 5.278153 0.000000 4 O 2.844513 4.940491 4.201231 0.000000 5 H 3.741707 5.163767 4.307097 0.981322 0.000000 6 N 7.591467 7.083813 4.047279 4.790694 4.066482 7 N 5.582213 6.116282 4.041870 2.738449 1.906962 8 N 5.633750 6.232457 2.971639 2.935215 2.479348 9 N 2.563262 5.673813 5.372877 4.200645 5.166709 10 N 9.355936 11.814204 12.314214 11.745543 12.724676 11 C 6.831493 6.636551 4.507075 3.998206 3.126584 12 C 6.899400 6.813570 2.997367 4.226102 3.719366 13 C 4.677088 6.147577 2.759999 2.414343 2.473607 14 C 3.359427 4.913990 2.964415 1.380144 1.915427 15 C 3.709893 3.696438 2.423666 2.484210 2.965998 16 C 3.605594 2.336963 3.596615 2.815970 3.210458 17 C 4.713330 1.342804 3.982362 4.138366 4.429030 18 C 5.633811 2.404866 3.561728 5.052714 5.373250 19 C 5.819275 3.570678 2.342941 4.847868 5.134018 20 C 5.125012 4.060428 1.354730 3.792968 4.076243 21 C 2.870411 4.867714 3.269061 2.402090 3.218728 22 C 1.744267 5.041733 4.696195 2.907210 3.875396 23 C 1.715764 6.063088 7.087741 4.512093 5.438745 24 C 2.544561 6.213682 6.692865 4.943296 5.918782 25 C 3.990885 7.240337 7.745844 6.397006 7.375185 26 C 4.709670 8.104331 9.079980 7.369857 8.334248 27 C 6.083391 9.193017 10.122859 8.699840 9.670896 28 C 6.771021 9.507786 10.014757 9.167004 10.146346 29 C 6.299686 8.789638 8.827917 8.412779 9.382871 30 C 4.983863 7.644834 7.616164 7.029399 7.998900 31 C 8.201206 10.768155 11.271594 10.593332 11.572609 32 H 7.345228 6.948466 5.483667 4.581200 3.629058 33 H 7.405469 7.246335 2.706448 4.916228 4.563252 34 H 3.021476 2.588092 4.470588 2.445987 2.848060 35 H 6.255899 2.677678 4.492538 6.023238 6.394749 36 H 3.736153 5.610533 3.078920 3.329037 4.064699 37 H 2.446091 6.671975 8.121902 5.281451 6.152279 38 H 4.435973 8.098090 9.415718 7.231892 8.163724 39 H 6.781258 9.945502 11.136441 9.495866 10.454259 40 H 7.123350 9.275059 8.969562 9.025122 9.977527 41 H 4.914456 7.234634 6.692216 6.572845 7.515222 42 H 5.277480 6.488756 2.223840 3.351403 3.508831 43 H 4.675112 6.978202 3.801612 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248420 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149488 0.000000 10 N 15.708910 14.235974 13.659727 7.611355 0.000000 11 C 1.352959 1.319441 2.091049 7.838147 15.439424 12 C 1.319574 2.198232 1.340990 7.206049 14.606476 13 C 3.609249 2.432408 1.453180 4.884059 12.306699 14 C 4.483704 2.896939 2.443663 3.775375 11.367022 15 C 4.978698 3.819163 3.322581 3.615659 10.989499 16 C 5.603198 4.324044 4.244567 4.046861 11.163271 17 C 6.212243 5.294751 5.184987 4.846563 11.415172 18 C 6.498108 5.967658 5.559057 5.113914 11.273825 19 C 5.737184 5.444184 4.775523 5.062399 11.470369 20 C 4.826484 4.347800 3.566402 4.539216 11.488868 21 C 5.803496 4.364699 3.775943 2.407843 9.942345 22 C 7.095588 5.405857 5.046439 1.298653 8.870163 23 C 9.185318 7.243984 7.167333 2.302057 7.769844 24 C 9.314497 7.569924 7.250390 1.377246 6.861856 25 C 10.647099 8.982380 8.576081 2.457541 5.387464 26 C 11.821626 10.041732 9.746734 3.742254 4.826925 27 C 13.057444 11.341450 10.977522 4.877227 3.506011 28 C 13.241545 11.693433 11.178501 5.071668 2.591398 29 C 12.211894 10.805467 10.181047 4.217661 3.507820 30 C 10.884084 9.434179 8.843593 2.833516 4.829293 31 C 14.601724 13.098213 12.546178 6.472161 1.157146 32 H 2.148963 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349026 14.522956 34 H 5.892766 4.291835 4.494398 4.141973 11.258970 35 H 7.542632 7.051209 6.639946 5.535686 11.013603 36 H 6.064794 4.910207 4.056507 2.556919 9.689385 37 H 10.036754 8.013097 8.054160 3.344692 7.737965 38 H 11.858778 9.955394 9.802859 4.102062 5.627722 39 H 13.965195 12.178873 11.884058 5.842889 3.486026 40 H 12.533820 11.280706 10.550644 4.846735 3.489227 41 H 10.109255 8.807034 8.109502 2.452354 5.647423 42 H 3.933104 3.308152 2.067124 4.951241 12.111550 43 H 4.152068 2.772476 2.082459 5.053928 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540599 0.000000 14 C 4.074973 3.610954 1.516146 0.000000 15 C 4.744133 4.148313 2.689488 1.559413 0.000000 16 C 5.148385 5.061361 3.900197 2.590411 1.483027 17 C 5.898662 5.761661 4.990704 3.821322 2.454547 18 C 6.479621 5.908815 5.304311 4.364643 2.818377 19 C 5.932113 4.986496 4.493241 3.867052 2.425010 20 C 4.977464 3.930406 3.169660 2.667490 1.472953 21 C 5.512548 4.808292 2.595595 1.470846 1.576708 22 C 6.628149 6.180995 3.869493 2.619200 2.688718 23 C 8.499789 8.397628 6.063993 4.791331 4.901586 24 C 8.811843 8.385923 6.018477 4.834574 4.749232 25 C 10.215346 9.658316 7.290813 6.184999 5.984877 26 C 11.294860 10.883484 8.486359 7.339913 7.198792 27 C 12.588238 12.073650 9.681872 8.584747 8.372987 28 C 12.909457 12.179308 9.844646 8.843416 8.523545 29 C 11.984576 11.104848 8.841274 7.917963 7.532596 30 C 10.620213 9.802127 7.517155 6.550549 6.205258 31 C 14.306910 13.515005 11.200011 10.235880 9.880300 32 H 1.080490 3.134472 4.463573 4.897947 5.530137 33 H 3.148471 1.079844 2.882888 4.049548 4.422062 34 H 5.199261 5.469876 4.173251 2.767721 2.221494 35 H 7.546481 6.960209 6.336215 5.359808 3.803003 36 H 5.990078 4.919444 2.755285 2.180298 2.208190 37 H 9.263028 9.314735 7.004032 5.731559 5.879564 38 H 11.217585 11.002621 8.605267 7.405451 7.369548 39 H 13.435914 13.014544 10.605629 9.483111 9.308622 40 H 12.417397 11.380502 9.210908 8.390247 7.932134 41 H 9.948696 8.986650 6.786969 5.913927 5.502091 42 H 4.146703 2.668397 1.085569 2.172794 2.893177 43 H 3.889201 3.185377 1.093144 2.118470 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641265 3.735096 4.062472 3.636598 2.647861 22 C 3.126236 4.172576 4.688782 4.610259 3.885676 23 C 4.788635 5.656913 6.389684 6.669611 6.161583 24 C 4.880499 5.632739 6.062423 6.221664 5.788348 25 C 6.132391 6.712392 6.954239 7.133700 6.846962 26 C 7.190486 7.746845 8.098765 8.398047 8.142832 27 C 8.396776 8.852471 9.071004 9.366407 9.200285 28 C 8.689666 9.057731 9.053346 9.246472 9.153799 29 C 7.843612 8.196842 8.050529 8.119717 8.027938 30 C 6.538134 6.990871 6.941501 6.986745 6.796224 31 C 10.051267 10.348514 10.260613 10.456202 10.431041 32 H 5.705347 6.392950 7.101167 6.700067 5.841432 33 H 5.500760 6.100500 5.994804 4.900378 3.901552 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323915 36 H 3.480396 4.387894 4.377984 3.701243 2.720767 37 H 5.620435 6.437505 7.258131 7.640169 7.172859 38 H 7.230419 7.850442 8.385088 8.760523 8.453202 39 H 9.249880 9.700261 9.989723 10.349526 10.190825 40 H 8.343144 8.616506 8.292697 8.270790 8.245824 41 H 5.999366 6.438313 6.245394 6.145716 5.942085 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684979 5.877453 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861982 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473250 5.510027 4.953699 3.761422 2.419473 30 C 5.115103 4.125915 3.772375 2.483501 1.398223 31 C 8.820178 7.723170 6.625474 5.704714 4.230319 32 H 6.345760 7.349118 9.047506 9.483566 10.918472 33 H 5.014563 6.460577 8.787325 8.611686 9.788203 34 H 2.965307 3.098453 4.346621 4.736667 6.078028 35 H 4.883930 5.320179 6.782455 6.368754 7.078891 36 H 1.084839 2.122475 4.471961 3.900315 4.928370 37 H 4.931565 3.482486 1.079475 2.207551 2.944417 38 H 6.306712 4.853563 2.728099 2.737245 2.159625 39 H 8.227599 6.870750 5.069681 4.651727 3.402483 40 H 6.926517 6.141674 5.894732 4.628786 3.402145 41 H 4.449547 3.719957 4.035149 2.670400 2.141894 42 H 2.762176 4.151190 6.480615 6.206921 7.346850 43 H 3.051760 4.063334 6.029620 6.067307 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384346 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787013 11.411516 33 H 11.074255 12.194201 12.177218 11.026468 9.779207 34 H 6.994319 8.272523 8.735473 8.028396 6.704133 35 H 8.162394 9.021043 8.932698 7.958606 6.975276 36 H 6.258307 7.315362 7.290568 6.190845 4.903163 37 H 2.915105 4.250974 5.292172 5.314295 4.314804 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624793 9.730512 9.738339 8.632264 7.369007 43 H 8.453527 9.654813 9.879110 8.944874 7.635937 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127829 5.620337 6.061144 0.000000 35 H 10.054890 8.139806 6.990094 4.186909 0.000000 36 H 8.604311 6.918889 4.896919 3.974025 5.129445 37 H 6.632309 9.730594 9.760250 5.052145 7.595472 38 H 4.580447 11.775505 11.294072 6.874586 8.503497 39 H 2.671844 14.059697 13.176096 9.046156 9.917174 40 H 2.673134 13.268597 11.201505 8.646688 8.143391 41 H 4.596565 10.791822 8.889474 6.311195 6.326736 42 H 11.039591 5.196829 2.577241 4.782187 6.219363 43 H 11.231953 4.791809 3.555723 4.773910 7.296192 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622484 2.247663 0.000000 39 H 8.319415 4.699712 2.453090 0.000000 40 H 6.500097 6.336043 4.949236 4.294403 0.000000 41 H 4.083772 4.785584 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.874999 10.707070 8.879341 43 H 3.185544 6.905726 8.517479 10.538128 9.360342 41 42 43 41 H 0.000000 42 H 6.531299 0.000000 43 H 6.982847 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986517313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000057 0.000046 -0.000031 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1736 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3293 2678. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 0.000000109 -0.000000274 2 9 -0.000000029 0.000001235 -0.000000361 3 9 0.000000672 -0.000000318 0.000000449 4 8 -0.000000487 -0.000000346 -0.000000434 5 1 -0.000000598 0.000000053 0.000000341 6 7 0.000000706 -0.000000367 -0.000000292 7 7 -0.000000202 -0.000000244 0.000000085 8 7 0.000000107 -0.000000734 -0.000000398 9 7 -0.000000327 -0.000000094 0.000000032 10 7 0.000000105 -0.000000371 -0.000000835 11 6 -0.000000206 -0.000000531 0.000000512 12 6 0.000000444 -0.000000729 0.000001083 13 6 -0.000000005 -0.000000796 0.000000366 14 6 0.000000179 0.000000321 -0.000000065 15 6 0.000000207 -0.000000404 -0.000000389 16 6 -0.000000053 0.000000830 -0.000000146 17 6 0.000001100 0.000001369 0.000000109 18 6 0.000000833 0.000000502 0.000000076 19 6 0.000001026 0.000001109 0.000000045 20 6 0.000001468 -0.000000061 0.000000418 21 6 0.000000157 -0.000000470 0.000000536 22 6 -0.000000063 -0.000000106 -0.000000197 23 6 -0.000000708 0.000000310 -0.000000323 24 6 -0.000000502 0.000000067 -0.000000177 25 6 -0.000000406 0.000000218 -0.000000083 26 6 -0.000000705 0.000000165 -0.000000461 27 6 -0.000000757 0.000000376 -0.000000073 28 6 -0.000000323 -0.000000151 -0.000000050 29 6 0.000000082 0.000000054 0.000000261 30 6 -0.000000068 -0.000000440 -0.000000112 31 6 -0.000000413 0.000000419 0.000000635 32 1 -0.000000158 -0.000000116 -0.000000105 33 1 0.000000832 -0.000000817 0.000000427 34 1 -0.000000129 0.000000672 -0.000000292 35 1 0.000001289 0.000001269 0.000000087 36 1 0.000000337 -0.000000424 0.000000118 37 1 -0.000001233 0.000000235 -0.000000492 38 1 -0.000001169 0.000000252 -0.000000412 39 1 -0.000001008 0.000000279 -0.000000396 40 1 0.000000441 -0.000000277 0.000000178 41 1 0.000000333 -0.000000171 0.000000123 42 1 0.000000383 -0.000000867 0.000000347 43 1 -0.000000099 -0.000001011 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000910 RMS 0.000000116 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 75 DE= 1.00D-11 DEPred=-2.47D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00237 0.00324 0.00694 0.01079 Eigenvalues --- 0.01292 0.01505 0.01589 0.01655 0.01816 Eigenvalues --- 0.01909 0.01912 0.02006 0.02100 0.02112 Eigenvalues --- 0.02123 0.02171 0.02180 0.02211 0.02218 Eigenvalues --- 0.02233 0.02245 0.02276 0.02332 0.02414 Eigenvalues --- 0.02511 0.02554 0.02573 0.02612 0.02738 Eigenvalues --- 0.02873 0.03906 0.04601 0.05071 0.05712 Eigenvalues --- 0.05862 0.05894 0.06570 0.06742 0.07472 Eigenvalues --- 0.08241 0.08632 0.09248 0.10352 0.11982 Eigenvalues --- 0.13016 0.14159 0.15699 0.15844 0.15993 Eigenvalues --- 0.16001 0.16002 0.16006 0.16028 0.16120 Eigenvalues --- 0.16694 0.17841 0.18997 0.19777 0.21027 Eigenvalues --- 0.21907 0.22430 0.22741 0.22898 0.23829 Eigenvalues --- 0.23875 0.24290 0.24375 0.24536 0.24995 Eigenvalues --- 0.25165 0.25855 0.26029 0.26835 0.28021 Eigenvalues --- 0.29042 0.29723 0.30773 0.31698 0.32595 Eigenvalues --- 0.33149 0.34127 0.34368 0.34992 0.35056 Eigenvalues --- 0.35307 0.35357 0.35370 0.35458 0.35466 Eigenvalues --- 0.35488 0.35596 0.35658 0.35743 0.35892 Eigenvalues --- 0.36012 0.36276 0.36631 0.40833 0.41379 Eigenvalues --- 0.42743 0.43130 0.44286 0.46068 0.46333 Eigenvalues --- 0.46883 0.48219 0.48581 0.49185 0.49828 Eigenvalues --- 0.50009 0.51491 0.51674 0.52616 0.53488 Eigenvalues --- 0.54563 0.56338 0.57025 0.59004 0.60331 Eigenvalues --- 0.64853 0.67368 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.08083678D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51931 0.48069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60809 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.424247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683741 5.295347 7.292378 2 9 0 -1.137254 7.903321 3.757334 3 9 0 3.818471 9.714438 3.897132 4 8 0 3.133851 5.686785 4.876758 5 1 0 3.390439 5.429201 3.965273 6 7 0 5.357695 7.367962 0.980743 7 7 0 4.538679 5.974586 2.543788 8 7 0 5.011178 7.105336 3.122092 9 7 0 2.005102 7.550182 8.468287 10 7 0 -0.404180 9.354712 15.459120 11 6 0 4.766608 6.183687 1.261116 12 6 0 5.489151 7.921419 2.171407 13 6 0 4.924871 7.275084 4.562741 14 6 0 3.516368 7.001176 5.052424 15 6 0 2.372904 8.051392 4.906472 16 6 0 1.033188 7.531626 4.539907 17 6 0 0.076985 8.365177 4.097094 18 6 0 0.271873 9.797765 4.214307 19 6 0 1.548594 10.216234 4.189081 20 6 0 2.585789 9.405068 4.366256 21 6 0 3.014538 7.630049 6.283712 22 6 0 2.263958 6.939204 7.351954 23 6 0 1.049614 5.495463 8.874049 24 6 0 1.314159 6.747657 9.348831 25 6 0 0.937957 7.291313 10.666854 26 6 0 0.268705 6.511990 11.616548 27 6 0 -0.078705 7.037696 12.848065 28 6 0 0.241588 8.363917 13.153334 29 6 0 0.910757 9.151752 12.213423 30 6 0 1.253371 8.616125 10.983734 31 6 0 -0.115859 8.912706 14.429320 32 1 0 4.496764 5.456326 0.509059 33 1 0 5.909620 8.892030 2.388624 34 1 0 0.829904 6.474765 4.644880 35 1 0 -0.578223 10.415048 4.498060 36 1 0 3.615491 8.436263 6.690836 37 1 0 0.527453 4.685072 9.359723 38 1 0 0.014859 5.481084 11.398251 39 1 0 -0.596934 6.426342 13.577665 40 1 0 1.158736 10.179913 12.450624 41 1 0 1.771569 9.219660 10.249392 42 1 0 5.255228 8.280342 4.805185 43 1 0 5.586395 6.550782 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967674 5.278153 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163769 4.307101 0.981322 0.000000 6 N 7.591469 7.083814 4.047282 4.790696 4.066486 7 N 5.582216 6.116284 4.041873 2.738452 1.906966 8 N 5.633753 6.232457 2.971642 2.935216 2.479350 9 N 2.563262 5.673815 5.372874 4.200643 5.166707 10 N 9.355936 11.814217 12.314209 11.745541 12.724673 11 C 6.831496 6.636552 4.507078 3.998209 3.126588 12 C 6.899401 6.813570 2.997369 4.226103 3.719368 13 C 4.677093 6.147578 2.760001 2.414343 2.473607 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965994 16 C 3.605587 2.336963 3.596614 2.815971 3.210456 17 C 4.713317 1.342805 3.982362 4.138368 4.429031 18 C 5.633796 2.404866 3.561727 5.052714 5.373251 19 C 5.819265 3.570680 2.342941 4.847870 5.134021 20 C 5.125005 4.060428 1.354730 3.792968 4.076244 21 C 2.870410 4.867714 3.269060 2.402089 3.218726 22 C 1.744267 5.041731 4.696193 2.907209 3.875394 23 C 1.715764 6.063080 7.087737 4.512093 5.438744 24 C 2.544561 6.213680 6.692861 4.943295 5.918781 25 C 3.990885 7.240340 7.745839 6.397005 7.375183 26 C 4.709671 8.104306 9.079973 7.369858 8.334247 27 C 6.083392 9.192998 10.122852 8.699840 9.670895 28 C 6.771022 9.507795 10.014753 9.167003 10.146344 29 C 6.299686 8.789674 8.827916 8.412776 9.382867 30 C 4.983863 7.644869 7.616164 7.029395 7.998896 31 C 8.201207 10.768166 11.271589 10.593330 11.572607 32 H 7.345231 6.948469 5.483670 4.581204 3.629063 33 H 7.405470 7.246333 2.706448 4.916228 4.563254 34 H 3.021475 2.588092 4.470587 2.445987 2.848054 35 H 6.255879 2.677679 4.492537 6.023236 6.394749 36 H 3.736156 5.610530 3.078915 3.329037 4.064698 37 H 2.446090 6.671967 8.121898 5.281451 6.152277 38 H 4.435974 8.098038 9.415707 7.231895 8.163725 39 H 6.781259 9.945467 11.136431 9.495867 10.454259 40 H 7.123350 9.275114 8.969564 9.025117 9.977523 41 H 4.914456 7.234695 6.692220 6.572839 7.515216 42 H 5.277484 6.488757 2.223840 3.351403 3.508831 43 H 4.675122 6.978204 3.801614 2.605729 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633340 6.149486 0.000000 10 N 15.708908 14.235972 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206047 14.606471 13 C 3.609249 2.432408 1.453180 4.884058 12.306694 14 C 4.483704 2.896940 2.443663 3.775375 11.367020 15 C 4.978695 3.819159 3.322577 3.615663 10.989505 16 C 5.603195 4.324041 4.244564 4.046867 11.163283 17 C 6.212244 5.294752 5.184986 4.846564 11.415180 18 C 6.498113 5.967660 5.559057 5.113908 11.273826 19 C 5.737189 5.444188 4.775525 5.062394 11.470367 20 C 4.826486 4.347801 3.566402 4.539214 11.488868 21 C 5.803496 4.364699 3.775942 2.407842 9.942343 22 C 7.095588 5.405858 5.046439 1.298653 8.870162 23 C 9.185320 7.243986 7.167334 2.302057 7.769844 24 C 9.314497 7.569925 7.250390 1.377245 6.861855 25 C 10.647099 8.982381 8.576080 2.457541 5.387463 26 C 11.821627 10.041736 9.746738 3.742254 4.826925 27 C 13.057445 11.341453 10.977524 4.877227 3.506010 28 C 13.241543 11.693432 11.178499 5.071668 2.591397 29 C 12.211890 10.805463 10.181039 4.217660 3.507820 30 C 10.884081 9.434175 8.843586 2.833515 4.829292 31 C 14.601722 13.098212 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349022 14.522948 34 H 5.892758 4.291827 4.494391 4.141987 11.258990 35 H 7.542638 7.051211 6.639946 5.535678 11.013602 36 H 6.064793 4.910208 4.056507 2.556917 9.689380 37 H 10.036755 8.013099 8.054161 3.344692 7.737966 38 H 11.858782 9.955401 9.802868 4.102064 5.627721 39 H 13.965197 12.178877 11.884063 5.842889 3.486026 40 H 12.533815 11.280700 10.550632 4.846734 3.489227 41 H 10.109250 8.807028 8.109490 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111544 43 H 4.152067 2.772476 2.082459 5.053928 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610953 1.516145 0.000000 15 C 4.744129 4.148309 2.689487 1.559412 0.000000 16 C 5.148381 5.061357 3.900196 2.590412 1.483026 17 C 5.898664 5.761661 4.990704 3.821323 2.454547 18 C 6.479625 5.908816 5.304311 4.364642 2.818376 19 C 5.932118 4.986499 4.493243 3.867052 2.425011 20 C 4.977465 3.930406 3.169660 2.667490 1.472953 21 C 5.512548 4.808291 2.595596 1.470846 1.576710 22 C 6.628150 6.180993 3.869493 2.619200 2.688720 23 C 8.499791 8.397628 6.063995 4.791332 4.901585 24 C 8.811844 8.385922 6.018478 4.834574 4.749234 25 C 10.215347 9.658313 7.290812 6.184999 5.984881 26 C 11.294861 10.883485 8.486365 7.339915 7.198788 27 C 12.588240 12.073649 9.681876 8.584748 8.372985 28 C 12.909456 12.179304 9.844643 8.843415 8.523551 29 C 11.984574 11.104841 8.841263 7.917960 7.532609 30 C 10.620211 9.802120 7.517144 6.550546 6.205271 31 C 14.306909 13.515000 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882886 4.049546 4.422057 34 H 5.199252 5.469868 4.173249 2.767722 2.221494 35 H 7.546486 6.960211 6.336214 5.359806 3.803002 36 H 5.990078 4.919442 2.755287 2.180298 2.208190 37 H 9.263030 9.314735 7.004034 5.731560 5.879563 38 H 11.217588 11.002625 8.605281 7.405456 7.369537 39 H 13.435917 13.014546 10.605638 9.483113 9.308616 40 H 12.417393 11.380492 9.210891 8.390243 7.932153 41 H 9.948693 8.986639 6.786950 5.913922 5.502113 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126239 4.172573 4.688774 4.610253 3.885672 23 C 4.788634 5.656904 6.389670 6.669601 6.161578 24 C 4.880502 5.632736 6.062413 6.221656 5.788344 25 C 6.132398 6.712392 6.954231 7.133693 6.846959 26 C 7.190476 7.746822 8.098735 8.398024 8.142820 27 C 8.396771 8.852454 9.070979 9.366387 9.200275 28 C 8.689676 9.057736 9.053344 9.246468 9.153798 29 C 7.843637 8.196870 8.050550 8.119730 8.027947 30 C 6.538159 6.990899 6.941523 6.986760 6.796233 31 C 10.051279 10.348521 10.260612 10.456199 10.431040 32 H 5.705344 6.392953 7.101173 6.700074 5.841434 33 H 5.500756 6.100498 5.994804 4.900379 3.901550 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377975 3.701234 2.720762 37 H 5.620433 6.437497 7.258117 7.640159 7.172854 38 H 7.230395 7.850399 8.385037 8.760487 8.453182 39 H 9.249866 9.700231 9.989684 10.349497 10.190809 40 H 8.343180 8.616549 8.292737 8.270816 8.245840 41 H 5.999407 6.438364 6.245442 6.145750 5.942106 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014561 6.460575 8.787324 8.611683 9.788198 34 H 2.965313 3.098462 4.346628 4.736679 6.078042 35 H 4.883923 5.320169 6.782437 6.368740 7.078880 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654241 12.787015 11.411518 33 H 11.074255 12.194200 12.177212 11.026458 9.779197 34 H 6.994319 8.272527 8.735491 8.028427 6.704164 35 H 8.162354 9.021009 8.932692 7.958630 6.975301 36 H 6.258310 7.315363 7.290564 6.190837 4.903155 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624799 9.730515 9.738335 8.632252 7.368994 43 H 8.453540 9.654823 9.879106 8.944858 7.635920 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464220 4.163290 0.000000 34 H 10.127848 5.620328 6.061137 0.000000 35 H 10.054886 8.139812 6.990095 4.186910 0.000000 36 H 8.604307 6.918890 4.896916 3.974029 5.129434 37 H 6.632312 9.730597 9.760249 5.052151 7.595453 38 H 4.580447 11.775508 11.294076 6.874571 8.503434 39 H 2.671844 14.059700 13.176097 9.046152 9.917124 40 H 2.673134 13.268597 11.201491 8.646728 8.143438 41 H 4.596565 10.791823 8.889459 6.311239 6.326791 42 H 11.039585 5.196829 2.577239 4.782186 6.219361 43 H 11.231948 4.791809 3.555722 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622491 2.247662 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500086 6.336045 4.949237 4.294403 0.000000 41 H 4.083757 4.785586 4.287525 4.948721 2.478523 42 H 2.503744 7.484761 8.875012 10.707078 8.879322 43 H 3.185548 6.905733 8.517506 10.538146 9.360315 41 42 43 41 H 0.000000 42 H 6.531277 0.000000 43 H 6.982816 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987682254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000023 -0.000020 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1934 1815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1042 321. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000809 0.000000112 -0.000000294 2 9 0.000000380 0.000001502 -0.000000253 3 9 0.000000798 -0.000000343 0.000000398 4 8 -0.000000494 -0.000000174 -0.000000112 5 1 -0.000000502 -0.000000104 -0.000000125 6 7 0.000000444 -0.000000559 0.000000286 7 7 -0.000000255 -0.000000364 0.000000030 8 7 0.000000123 -0.000000684 0.000000236 9 7 -0.000000185 -0.000000120 -0.000000014 10 7 -0.000000121 -0.000000027 -0.000000145 11 6 0.000000027 -0.000000229 0.000000070 12 6 0.000000591 -0.000000671 0.000000250 13 6 0.000000148 -0.000000682 0.000000232 14 6 -0.000000054 -0.000000340 0.000000053 15 6 0.000000407 0.000000346 0.000000120 16 6 0.000000252 0.000000572 -0.000000061 17 6 0.000000366 0.000000875 -0.000000129 18 6 0.000001113 0.000001149 -0.000000010 19 6 0.000001353 0.000000223 0.000000287 20 6 0.000000929 0.000000316 0.000000095 21 6 0.000000051 -0.000000178 0.000000106 22 6 -0.000000276 -0.000000079 -0.000000062 23 6 -0.000000910 0.000000215 -0.000000278 24 6 -0.000000498 0.000000043 -0.000000141 25 6 -0.000000441 0.000000022 -0.000000125 26 6 -0.000000704 0.000000175 -0.000000318 27 6 -0.000000699 -0.000000068 -0.000000325 28 6 -0.000000252 -0.000000017 -0.000000203 29 6 0.000000128 0.000000002 -0.000000140 30 6 -0.000000046 -0.000000141 -0.000000037 31 6 -0.000000296 0.000000185 0.000000361 32 1 -0.000000203 -0.000000145 -0.000000013 33 1 0.000000874 -0.000000835 0.000000470 34 1 -0.000000205 0.000000666 -0.000000227 35 1 0.000001110 0.000001255 0.000000080 36 1 0.000000320 -0.000000515 0.000000212 37 1 -0.000001235 0.000000319 -0.000000454 38 1 -0.000001061 0.000000279 -0.000000366 39 1 -0.000000947 0.000000245 -0.000000286 40 1 0.000000349 -0.000000164 0.000000184 41 1 0.000000208 -0.000000189 0.000000127 42 1 0.000000423 -0.000000866 0.000000338 43 1 -0.000000201 -0.000001007 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000105 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -1.00D-11 DEPred=-2.42D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00286 0.00352 0.00659 0.01130 Eigenvalues --- 0.01323 0.01506 0.01592 0.01618 0.01817 Eigenvalues --- 0.01904 0.01910 0.02019 0.02107 0.02121 Eigenvalues --- 0.02124 0.02169 0.02175 0.02196 0.02214 Eigenvalues --- 0.02226 0.02235 0.02254 0.02334 0.02391 Eigenvalues --- 0.02513 0.02559 0.02576 0.02599 0.02736 Eigenvalues --- 0.02860 0.03831 0.04801 0.05302 0.05753 Eigenvalues --- 0.05862 0.05907 0.06575 0.06778 0.07486 Eigenvalues --- 0.08162 0.08493 0.09261 0.10368 0.12024 Eigenvalues --- 0.13035 0.14588 0.15636 0.15851 0.15992 Eigenvalues --- 0.16001 0.16002 0.16007 0.16032 0.16137 Eigenvalues --- 0.16634 0.17824 0.19080 0.19741 0.20993 Eigenvalues --- 0.21840 0.22470 0.22760 0.22918 0.23826 Eigenvalues --- 0.23896 0.24314 0.24383 0.24569 0.25001 Eigenvalues --- 0.25205 0.25784 0.26187 0.26845 0.27968 Eigenvalues --- 0.29156 0.29715 0.30712 0.31704 0.32606 Eigenvalues --- 0.33150 0.34285 0.34378 0.34986 0.35079 Eigenvalues --- 0.35312 0.35354 0.35408 0.35461 0.35475 Eigenvalues --- 0.35499 0.35639 0.35690 0.35806 0.35894 Eigenvalues --- 0.36010 0.36301 0.36825 0.40623 0.41442 Eigenvalues --- 0.42437 0.42771 0.44696 0.46076 0.46334 Eigenvalues --- 0.46896 0.48222 0.48544 0.49119 0.49932 Eigenvalues --- 0.50138 0.51475 0.51623 0.52596 0.53757 Eigenvalues --- 0.54589 0.56330 0.57322 0.59148 0.60323 Eigenvalues --- 0.64859 0.67536 1.31761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.69729047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30633 0.69367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.919206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683747 5.295344 7.292380 2 9 0 -1.137253 7.903337 3.757347 3 9 0 3.818479 9.714434 3.897132 4 8 0 3.133847 5.686783 4.876756 5 1 0 3.390428 5.429201 3.965268 6 7 0 5.357698 7.367960 0.980740 7 7 0 4.538662 5.974590 2.543780 8 7 0 5.011174 7.105332 3.122088 9 7 0 2.005105 7.550179 8.468287 10 7 0 -0.404198 9.354717 15.459112 11 6 0 4.766595 6.183692 1.261109 12 6 0 5.489160 7.921411 2.171407 13 6 0 4.924872 7.275076 4.562738 14 6 0 3.516368 7.001172 5.052423 15 6 0 2.372909 8.051392 4.906474 16 6 0 1.033189 7.531632 4.539912 17 6 0 0.076989 8.365188 4.097104 18 6 0 0.271883 9.797775 4.214319 19 6 0 1.548606 10.216239 4.189089 20 6 0 2.585797 9.405068 4.366259 21 6 0 3.014543 7.630045 6.283714 22 6 0 2.263963 6.939201 7.351955 23 6 0 1.049619 5.495460 8.874050 24 6 0 1.314163 6.747654 9.348831 25 6 0 0.937958 7.291312 10.666853 26 6 0 0.268729 6.511980 11.616558 27 6 0 -0.078686 7.037688 12.848072 28 6 0 0.241580 8.363919 13.153330 29 6 0 0.910726 9.151762 12.213408 30 6 0 1.253345 8.616133 10.983721 31 6 0 -0.115873 8.912709 14.429314 32 1 0 4.496742 5.456337 0.509050 33 1 0 5.909642 8.892016 2.388627 34 1 0 0.829902 6.474771 4.644884 35 1 0 -0.578210 10.415061 4.498076 36 1 0 3.615499 8.436256 6.690838 37 1 0 0.527455 4.685070 9.359724 38 1 0 0.014907 5.481066 11.398271 39 1 0 -0.596896 6.426329 13.577680 40 1 0 1.158684 10.179930 12.450601 41 1 0 1.771526 9.219674 10.249372 42 1 0 5.255233 8.280332 4.805184 43 1 0 5.586394 6.550770 5.045163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220740 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844513 4.940494 4.201233 0.000000 5 H 3.741704 5.163766 4.307098 0.981321 0.000000 6 N 7.591472 7.083825 4.047281 4.790700 4.066491 7 N 5.582214 6.116275 4.041863 2.738450 1.906965 8 N 5.633752 6.232458 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372875 4.200643 5.166706 10 N 9.355936 11.814193 12.314209 11.745542 12.724673 11 C 6.831496 6.636551 4.507070 3.998210 3.126590 12 C 6.899403 6.813582 2.997371 4.226107 3.719372 13 C 4.677090 6.147579 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964415 1.380145 1.915427 15 C 3.709891 3.696438 2.423665 2.484208 2.965991 16 C 3.605591 2.336963 3.596613 2.815971 3.210453 17 C 4.713322 1.342805 3.982361 4.138369 4.429027 18 C 5.633800 2.404867 3.561727 5.052714 5.373248 19 C 5.819269 3.570680 2.342941 4.847871 5.134018 20 C 5.125008 4.060428 1.354730 3.792968 4.076241 21 C 2.870411 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063079 7.087738 4.512092 5.438743 24 C 2.544561 6.213674 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397005 7.375182 26 C 4.709670 8.104311 9.079976 7.369856 8.334246 27 C 6.083392 9.192997 10.122855 8.699839 9.670894 28 C 6.771022 9.507776 10.014753 9.167003 10.146344 29 C 6.299686 8.789639 8.827914 8.412777 9.382867 30 C 4.983863 7.644836 7.616162 7.029396 7.998897 31 C 8.201207 10.768144 11.271589 10.593330 11.572607 32 H 7.345232 6.948464 5.483661 4.581205 3.629065 33 H 7.405473 7.246352 2.706459 4.916233 4.563258 34 H 3.021479 2.588092 4.470586 2.445987 2.848051 35 H 6.255884 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671966 8.121899 5.281450 6.152276 38 H 4.435974 8.098061 9.415712 7.231893 8.163723 39 H 6.781258 9.945476 11.136435 9.495866 10.454257 40 H 7.123350 9.275067 8.969561 9.025119 9.977524 41 H 4.914456 7.234648 6.692216 6.572842 7.515218 42 H 5.277482 6.488758 2.223841 3.351403 3.508832 43 H 4.675118 6.978204 3.801614 2.605728 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708911 14.235972 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606476 13 C 3.609249 2.432408 1.453180 4.884059 12.306699 14 C 4.483707 2.896937 2.443663 3.775375 11.367022 15 C 4.978698 3.819152 3.322576 3.615661 10.989501 16 C 5.603202 4.324033 4.244564 4.046863 11.163272 17 C 6.212252 5.294743 5.184986 4.846557 11.415162 18 C 6.498119 5.967650 5.559056 5.113902 11.273808 19 C 5.737193 5.444177 4.775523 5.062391 11.470356 20 C 4.826488 4.347792 3.566399 4.539212 11.488863 21 C 5.803498 4.364696 3.775942 2.407843 9.942344 22 C 7.095591 5.405855 5.046439 1.298653 8.870163 23 C 9.185322 7.243984 7.167334 2.302057 7.769844 24 C 9.314500 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821630 10.041733 9.746736 3.742254 4.826925 27 C 13.057447 11.341451 10.977523 4.877227 3.506010 28 C 13.241546 11.693432 11.178501 5.071668 2.591397 29 C 12.211894 10.805464 10.181044 4.217661 3.507820 30 C 10.884084 9.434175 8.843590 2.833515 4.829293 31 C 14.601725 13.098211 12.546178 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598947 16.208668 33 H 2.146983 3.227234 2.130129 7.349028 14.522955 34 H 5.892765 4.291820 4.494391 4.141982 11.258979 35 H 7.542644 7.051201 6.639945 5.535670 11.013578 36 H 6.064794 4.910205 4.056506 2.556918 9.689384 37 H 10.036758 8.013097 8.054161 3.344691 7.737965 38 H 11.858783 9.955397 9.802863 4.102063 5.627721 39 H 13.965199 12.178874 11.884061 5.842889 3.486025 40 H 12.533818 11.280702 10.550639 4.846735 3.489228 41 H 10.109254 8.807029 8.109497 2.452353 5.647424 42 H 3.933103 3.308152 2.067124 4.951240 12.111549 43 H 4.152064 2.772480 2.082459 5.053932 12.336921 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148314 2.689486 1.559411 0.000000 16 C 5.148379 5.061366 3.900196 2.590412 1.483026 17 C 5.898661 5.761671 4.990704 3.821323 2.454547 18 C 6.479621 5.908825 5.304311 4.364641 2.818376 19 C 5.932113 4.986507 4.493242 3.867052 2.425011 20 C 4.977459 3.930412 3.169659 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576711 22 C 6.628149 6.180996 3.869493 2.619200 2.688720 23 C 8.499791 8.397630 6.063994 4.791331 4.901586 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290814 6.184999 5.984879 26 C 11.294861 10.883486 8.486363 7.339914 7.198790 27 C 12.588240 12.073652 9.681875 8.584748 8.372986 28 C 12.909456 12.179308 9.844647 8.843416 8.523547 29 C 11.984575 11.104847 8.841271 7.917962 7.532601 30 C 10.620211 9.802125 7.517152 6.550548 6.205263 31 C 14.306909 13.515005 11.200012 10.235880 9.880302 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148472 1.079844 2.882885 4.049551 4.422068 34 H 5.199251 5.469876 4.173250 2.767722 2.221494 35 H 7.546481 6.960220 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004033 5.731559 5.879563 38 H 11.217588 11.002625 8.605274 7.405453 7.369544 39 H 13.435916 13.014547 10.605635 9.483112 9.308619 40 H 12.417394 11.380499 9.210903 8.390245 7.932141 41 H 9.948693 8.986647 6.786963 5.913925 5.502100 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636595 2.647859 22 C 3.126238 4.172571 4.688772 4.610253 3.885673 23 C 4.788634 5.656904 6.389670 6.669603 6.161579 24 C 4.880499 5.632731 6.062409 6.221654 5.788344 25 C 6.132392 6.712383 6.954223 7.133689 6.846957 26 C 7.190480 7.746827 8.098740 8.398030 8.142824 27 C 8.396772 8.852454 9.070980 9.366389 9.200277 28 C 8.689667 9.057722 9.053330 9.246459 9.153794 29 C 7.843619 8.196842 8.050521 8.119711 8.027937 30 C 6.538141 6.990872 6.941495 6.986741 6.796223 31 C 10.051268 10.348504 10.260595 10.456188 10.431035 32 H 5.705339 6.392947 7.101165 6.700065 5.841426 33 H 5.500769 6.100515 5.994821 4.900395 3.901564 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701234 2.720762 37 H 5.620433 6.437497 7.258117 7.640160 7.172854 38 H 7.230408 7.850418 8.385057 8.760502 8.453192 39 H 9.249872 9.700239 9.989693 10.349505 10.190815 40 H 8.343155 8.616511 8.292695 8.270788 8.245825 41 H 5.999380 6.438323 6.245398 6.145719 5.942089 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014566 6.460579 8.787328 8.611688 9.788204 34 H 2.965312 3.098461 4.346628 4.736676 6.078037 35 H 4.883921 5.320166 6.782437 6.368734 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306712 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141893 42 H 2.762176 4.151189 6.480615 6.206921 7.346849 43 H 3.051763 4.063337 6.029625 6.067312 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654239 12.787013 11.411515 33 H 11.074257 12.194204 12.177218 11.026466 9.779206 34 H 6.994321 8.272527 8.735482 8.028410 6.704147 35 H 8.162360 9.021009 8.932673 7.958593 6.975266 36 H 6.258308 7.315363 7.290567 6.190843 4.903160 37 H 2.915106 4.250976 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624795 9.730514 9.738339 8.632260 7.369002 43 H 8.453537 9.654823 9.879114 8.944874 7.635935 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163291 0.000000 34 H 10.127838 5.620325 6.061149 0.000000 35 H 10.054865 8.139804 6.990112 4.186910 0.000000 36 H 8.604310 6.918888 4.896920 3.974029 5.129432 37 H 6.632311 9.730597 9.760252 5.052150 7.595454 38 H 4.580447 11.775508 11.294077 6.874584 8.503457 39 H 2.671845 14.059699 13.176099 9.046157 9.917134 40 H 2.673134 13.268595 11.201502 8.646705 8.143386 41 H 4.596565 10.791821 8.889470 6.311215 6.326738 42 H 11.039590 5.196829 2.577239 4.782186 6.219361 43 H 11.231958 4.791811 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622488 2.247663 0.000000 39 H 8.319416 4.699713 2.453090 0.000000 40 H 6.500093 6.336044 4.949237 4.294403 0.000000 41 H 4.083766 4.785585 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875004 10.707074 8.879335 43 H 3.185550 6.905732 8.517494 10.538141 9.360338 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982840 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989704099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000009 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2884 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000802 0.000000207 -0.000000302 2 9 0.000000414 0.000001518 -0.000000250 3 9 0.000001077 -0.000000245 0.000000328 4 8 -0.000000576 -0.000000022 0.000000147 5 1 -0.000000427 -0.000000191 -0.000000383 6 7 0.000000397 -0.000000553 0.000000336 7 7 -0.000000190 -0.000000409 0.000000134 8 7 0.000000164 -0.000000681 0.000000168 9 7 -0.000000169 -0.000000120 -0.000000051 10 7 -0.000000140 0.000000059 -0.000000012 11 6 0.000000069 -0.000000183 -0.000000002 12 6 0.000000525 -0.000000626 0.000000271 13 6 0.000000096 -0.000000757 0.000000208 14 6 0.000000013 -0.000000309 0.000000032 15 6 0.000000250 0.000000049 0.000000174 16 6 0.000000161 0.000000582 -0.000000144 17 6 0.000000610 0.000001146 -0.000000083 18 6 0.000000929 0.000000882 0.000000048 19 6 0.000000980 0.000000435 0.000000279 20 6 0.000000964 0.000000155 0.000000221 21 6 0.000000078 -0.000000193 0.000000038 22 6 -0.000000315 -0.000000089 -0.000000050 23 6 -0.000000965 0.000000126 -0.000000235 24 6 -0.000000486 0.000000047 -0.000000203 25 6 -0.000000454 -0.000000011 -0.000000145 26 6 -0.000000857 0.000000185 -0.000000175 27 6 -0.000000708 0.000000080 -0.000000404 28 6 -0.000000233 0.000000090 -0.000000167 29 6 0.000000111 -0.000000225 -0.000000038 30 6 0.000000051 0.000000034 0.000000087 31 6 -0.000000211 -0.000000030 0.000000025 32 1 -0.000000178 -0.000000147 0.000000004 33 1 0.000000867 -0.000000851 0.000000416 34 1 -0.000000182 0.000000741 -0.000000211 35 1 0.000001244 0.000001200 0.000000027 36 1 0.000000338 -0.000000508 0.000000214 37 1 -0.000001224 0.000000326 -0.000000444 38 1 -0.000001144 0.000000299 -0.000000414 39 1 -0.000001020 0.000000267 -0.000000352 40 1 0.000000448 -0.000000199 0.000000198 41 1 0.000000283 -0.000000227 0.000000166 42 1 0.000000441 -0.000000873 0.000000324 43 1 -0.000000225 -0.000000978 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000487 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 0.000000045 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= -2.73D-12 DEPred=-3.92D-11 R= 6.96D-02 Trust test= 6.96D-02 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00121 0.00358 0.00702 0.01087 Eigenvalues --- 0.01317 0.01493 0.01604 0.01652 0.01817 Eigenvalues --- 0.01906 0.01912 0.02013 0.02103 0.02113 Eigenvalues --- 0.02123 0.02170 0.02178 0.02211 0.02218 Eigenvalues --- 0.02233 0.02246 0.02267 0.02331 0.02414 Eigenvalues --- 0.02514 0.02552 0.02581 0.02613 0.02711 Eigenvalues --- 0.02900 0.03907 0.04694 0.05233 0.05722 Eigenvalues --- 0.05862 0.05905 0.06587 0.06750 0.07467 Eigenvalues --- 0.08244 0.08671 0.09203 0.10223 0.12078 Eigenvalues --- 0.13164 0.13826 0.15753 0.15858 0.15994 Eigenvalues --- 0.15998 0.16002 0.16007 0.16027 0.16106 Eigenvalues --- 0.16676 0.17839 0.19023 0.19688 0.21022 Eigenvalues --- 0.21973 0.22454 0.22838 0.22938 0.23864 Eigenvalues --- 0.23899 0.24339 0.24348 0.24585 0.24996 Eigenvalues --- 0.25114 0.25770 0.25927 0.26898 0.28073 Eigenvalues --- 0.28929 0.29715 0.30961 0.31682 0.32588 Eigenvalues --- 0.33173 0.34132 0.34365 0.35008 0.35054 Eigenvalues --- 0.35297 0.35355 0.35401 0.35465 0.35479 Eigenvalues --- 0.35484 0.35597 0.35699 0.35743 0.35893 Eigenvalues --- 0.36012 0.36292 0.36712 0.40948 0.42155 Eigenvalues --- 0.42744 0.42934 0.44656 0.46057 0.46285 Eigenvalues --- 0.46882 0.48287 0.48513 0.49380 0.49662 Eigenvalues --- 0.49968 0.51523 0.51733 0.52662 0.53804 Eigenvalues --- 0.54740 0.56320 0.57310 0.59086 0.60430 Eigenvalues --- 0.64884 0.67627 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.95438787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79335 0.20665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 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=-4.891922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295344 7.292380 2 9 0 -1.137256 7.903330 3.757349 3 9 0 3.818473 9.714433 3.897125 4 8 0 3.133849 5.686783 4.876756 5 1 0 3.390429 5.429202 3.965268 6 7 0 5.357704 7.367960 0.980741 7 7 0 4.538660 5.974593 2.543780 8 7 0 5.011176 7.105333 3.122088 9 7 0 2.005104 7.550180 8.468287 10 7 0 -0.404194 9.354717 15.459113 11 6 0 4.766596 6.183694 1.261109 12 6 0 5.489166 7.921411 2.171408 13 6 0 4.924871 7.275079 4.562738 14 6 0 3.516368 7.001173 5.052423 15 6 0 2.372907 8.051391 4.906474 16 6 0 1.033188 7.531628 4.539912 17 6 0 0.076986 8.365183 4.097105 18 6 0 0.271877 9.797770 4.214319 19 6 0 1.548600 10.216235 4.189089 20 6 0 2.585793 9.405067 4.366257 21 6 0 3.014542 7.630046 6.283713 22 6 0 2.263962 6.939202 7.351955 23 6 0 1.049620 5.495461 8.874051 24 6 0 1.314163 6.747655 9.348831 25 6 0 0.937958 7.291312 10.666853 26 6 0 0.268720 6.511984 11.616554 27 6 0 -0.078694 7.037691 12.848068 28 6 0 0.241581 8.363919 13.153330 29 6 0 0.910736 9.151759 12.213413 30 6 0 1.253354 8.616130 10.983725 31 6 0 -0.115870 8.912709 14.429315 32 1 0 4.496742 5.456340 0.509049 33 1 0 5.909650 8.892015 2.388628 34 1 0 0.829903 6.474768 4.644885 35 1 0 -0.578216 10.415055 4.498077 36 1 0 3.615498 8.436258 6.690837 37 1 0 0.527458 4.685069 9.359725 38 1 0 0.014889 5.481073 11.398263 39 1 0 -0.596912 6.426334 13.577674 40 1 0 1.158702 10.179924 12.450609 41 1 0 1.771542 9.219669 10.249379 42 1 0 5.255231 8.280336 4.805183 43 1 0 5.586395 6.550775 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844513 4.940495 4.201232 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591474 7.083831 4.047279 4.790702 4.066492 7 N 5.582213 6.116273 4.041859 2.738450 1.906964 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673806 5.372878 4.200644 5.166706 10 N 9.355936 11.814194 12.314214 11.745542 12.724673 11 C 6.831497 6.636552 4.507065 3.998211 3.126591 12 C 6.899405 6.813589 2.997373 4.226108 3.719373 13 C 4.677091 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596613 2.815971 3.210451 17 C 4.713319 1.342805 3.982360 4.138369 4.429026 18 C 5.633798 2.404866 3.561727 5.052714 5.373247 19 C 5.819266 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875393 23 C 1.715764 6.063077 7.087740 4.512092 5.438743 24 C 2.544561 6.213671 6.692865 4.943295 5.918780 25 C 3.990885 7.240326 7.745844 6.397005 7.375182 26 C 4.709670 8.104302 9.079978 7.369857 8.334246 27 C 6.083391 9.192990 10.122857 8.699839 9.670895 28 C 6.771021 9.507776 10.014758 9.167003 10.146344 29 C 6.299686 8.789645 8.827920 8.412777 9.382867 30 C 4.983863 7.644843 7.616167 7.029396 7.998897 31 C 8.201207 10.768145 11.271594 10.593331 11.572607 32 H 7.345232 6.948463 5.483654 4.581206 3.629065 33 H 7.405476 7.246363 2.706466 4.916235 4.563260 34 H 3.021477 2.588092 4.470585 2.445987 2.848049 35 H 6.255881 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152276 38 H 4.435973 8.098045 9.415713 7.231893 8.163723 39 H 6.781258 9.945465 11.136437 9.495866 10.454258 40 H 7.123350 9.275078 8.969567 9.025119 9.977524 41 H 4.914456 7.234660 6.692223 6.572841 7.515217 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675119 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708912 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606477 13 C 3.609248 2.432409 1.453180 4.884059 12.306698 14 C 4.483708 2.896935 2.443663 3.775375 11.367022 15 C 4.978701 3.819149 3.322577 3.615661 10.989501 16 C 5.603206 4.324030 4.244565 4.046862 11.163273 17 C 6.212259 5.294741 5.184989 4.846556 11.415163 18 C 6.498126 5.967648 5.559059 5.113900 11.273808 19 C 5.737198 5.444174 4.775524 5.062389 11.470356 20 C 4.826491 4.347788 3.566400 4.539213 11.488864 21 C 5.803500 4.364695 3.775942 2.407843 9.942344 22 C 7.095593 5.405854 5.046439 1.298653 8.870163 23 C 9.185324 7.243983 7.167334 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041733 9.746737 3.742254 4.826925 27 C 13.057449 11.341451 10.977524 4.877227 3.506011 28 C 13.241547 11.693431 11.178501 5.071668 2.591397 29 C 12.211895 10.805462 10.181043 4.217661 3.507820 30 C 10.884085 9.434174 8.843589 2.833515 4.829293 31 C 14.601726 13.098211 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522958 34 H 5.892769 4.291818 4.494393 4.141982 11.258980 35 H 7.542651 7.051199 6.639947 5.535667 11.013578 36 H 6.064795 4.910204 4.056506 2.556918 9.689383 37 H 10.036760 8.013097 8.054161 3.344692 7.737966 38 H 11.858785 9.955397 9.802865 4.102063 5.627721 39 H 13.965201 12.178874 11.884063 5.842889 3.486026 40 H 12.533819 11.280700 10.550638 4.846735 3.489227 41 H 10.109255 8.807027 8.109495 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111548 43 H 4.152064 2.772483 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148319 2.689486 1.559411 0.000000 16 C 5.148380 5.061371 3.900197 2.590412 1.483027 17 C 5.898662 5.761678 4.990705 3.821323 2.454547 18 C 6.479622 5.908833 5.304312 4.364642 2.818376 19 C 5.932112 4.986513 4.493242 3.867051 2.425010 20 C 4.977458 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595596 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294862 10.883489 8.486364 7.339914 7.198788 27 C 12.588240 12.073654 9.681876 8.584748 8.372984 28 C 12.909456 12.179309 9.844646 8.843416 8.523548 29 C 11.984574 11.104848 8.841269 7.917962 7.532603 30 C 10.620211 9.802126 7.517150 6.550548 6.205265 31 C 14.306909 13.515006 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882885 4.049554 4.422075 34 H 5.199252 5.469881 4.173250 2.767723 2.221494 35 H 7.546482 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217589 11.002628 8.605277 7.405454 7.369540 39 H 13.435917 13.014550 10.605637 9.483112 9.308617 40 H 12.417393 11.380500 9.210899 8.390245 7.932145 41 H 9.948693 8.986647 6.786959 5.913925 5.502104 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788633 5.656902 6.389668 6.669600 6.161579 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132391 6.712382 6.954221 7.133687 6.846958 26 C 7.190476 7.746820 8.098733 8.398024 8.142822 27 C 8.396768 8.852448 9.070974 9.366384 9.200276 28 C 8.689667 9.057721 9.053329 9.246459 9.153795 29 C 7.843623 8.196847 8.050526 8.119714 8.027941 30 C 6.538145 6.990877 6.941501 6.986744 6.796227 31 C 10.051269 10.348505 10.260596 10.456189 10.431037 32 H 5.705338 6.392946 7.101164 6.700062 5.841423 33 H 5.500778 6.100526 5.994833 4.900406 3.901572 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172855 38 H 7.230400 7.850405 8.385044 8.760492 8.453188 39 H 9.249867 9.700230 9.989684 10.349498 10.190812 40 H 8.343161 8.616520 8.292705 8.270795 8.245831 41 H 5.999388 6.438334 6.245410 6.145727 5.942096 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483567 10.918473 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346627 4.736675 6.078036 35 H 4.883920 5.320164 6.782434 6.368731 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074261 12.194207 12.177221 11.026469 9.779208 34 H 6.994318 8.272524 8.735483 8.028414 6.704152 35 H 8.162351 9.021001 8.932672 7.958599 6.975271 36 H 6.258310 7.315364 7.290567 6.190842 4.903159 37 H 2.915105 4.250975 5.292174 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730516 9.738338 8.632258 7.369000 43 H 8.453539 9.654824 9.879112 8.944868 7.635930 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464230 4.163290 0.000000 34 H 10.127839 5.620324 6.061156 0.000000 35 H 10.054864 8.139803 6.990124 4.186910 0.000000 36 H 8.604310 6.918887 4.896923 3.974029 5.129431 37 H 6.632311 9.730598 9.760255 5.052149 7.595451 38 H 4.580448 11.775508 11.294081 6.874576 8.503441 39 H 2.671845 14.059699 13.176103 9.046152 9.917122 40 H 2.673134 13.268594 11.201504 8.646712 8.143397 41 H 4.596565 10.791820 8.889472 6.311222 6.326751 42 H 11.039590 5.196828 2.577238 4.782186 6.219360 43 H 11.231955 4.791814 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622489 2.247663 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500091 6.336045 4.949237 4.294403 0.000000 41 H 4.083764 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875008 10.707077 8.879331 43 H 3.185548 6.905731 8.517499 10.538143 9.360330 41 42 43 41 H 0.000000 42 H 6.531287 0.000000 43 H 6.982832 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989413402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2326 1566. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2147 432. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000811 0.000000086 -0.000000261 2 9 0.000000448 0.000001519 -0.000000240 3 9 0.000001076 -0.000000255 0.000000370 4 8 -0.000000469 -0.000000140 -0.000000172 5 1 -0.000000500 -0.000000119 -0.000000078 6 7 0.000000414 -0.000000454 0.000000327 7 7 -0.000000137 -0.000000412 -0.000000012 8 7 0.000000203 -0.000000518 0.000000318 9 7 -0.000000111 -0.000000098 -0.000000014 10 7 -0.000000207 0.000000101 0.000000212 11 6 -0.000000003 -0.000000378 0.000000071 12 6 0.000000510 -0.000000677 0.000000197 13 6 0.000000113 -0.000000705 0.000000155 14 6 -0.000000152 -0.000000327 0.000000119 15 6 0.000000407 0.000000269 0.000000006 16 6 0.000000263 0.000000622 -0.000000071 17 6 0.000000350 0.000000927 -0.000000148 18 6 0.000001082 0.000000995 0.000000079 19 6 0.000001336 0.000000497 0.000000224 20 6 0.000000596 0.000000071 0.000000224 21 6 0.000000116 -0.000000240 0.000000062 22 6 -0.000000303 -0.000000054 -0.000000057 23 6 -0.000000925 0.000000183 -0.000000371 24 6 -0.000000512 0.000000025 -0.000000144 25 6 -0.000000422 0.000000017 -0.000000143 26 6 -0.000000800 0.000000173 -0.000000263 27 6 -0.000000686 0.000000253 -0.000000187 28 6 -0.000000297 0.000000038 -0.000000024 29 6 0.000000021 -0.000000140 0.000000116 30 6 0.000000002 -0.000000073 0.000000065 31 6 -0.000000074 -0.000000146 -0.000000490 32 1 -0.000000190 -0.000000160 -0.000000015 33 1 0.000000845 -0.000000850 0.000000491 34 1 -0.000000200 0.000000700 -0.000000233 35 1 0.000001157 0.000001208 0.000000058 36 1 0.000000299 -0.000000490 0.000000227 37 1 -0.000001235 0.000000336 -0.000000438 38 1 -0.000001115 0.000000280 -0.000000405 39 1 -0.000000962 0.000000276 -0.000000381 40 1 0.000000400 -0.000000244 0.000000161 41 1 0.000000260 -0.000000210 0.000000118 42 1 0.000000433 -0.000000869 0.000000356 43 1 -0.000000220 -0.000001017 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000039 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= -2.73D-12 DEPred=-4.89D-12 R= 5.58D-01 Trust test= 5.58D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00149 0.00318 0.00649 0.01109 Eigenvalues --- 0.01311 0.01521 0.01599 0.01642 0.01817 Eigenvalues --- 0.01900 0.01910 0.01998 0.02105 0.02122 Eigenvalues --- 0.02124 0.02170 0.02176 0.02211 0.02214 Eigenvalues --- 0.02233 0.02238 0.02252 0.02340 0.02411 Eigenvalues --- 0.02512 0.02555 0.02574 0.02610 0.02725 Eigenvalues --- 0.02875 0.03837 0.04706 0.05280 0.05718 Eigenvalues --- 0.05858 0.05887 0.06555 0.06747 0.07468 Eigenvalues --- 0.08142 0.08498 0.09253 0.10392 0.12214 Eigenvalues --- 0.12820 0.14427 0.15651 0.15838 0.15993 Eigenvalues --- 0.16000 0.16002 0.16008 0.16034 0.16136 Eigenvalues --- 0.16670 0.17838 0.19054 0.19812 0.20930 Eigenvalues --- 0.21794 0.22430 0.22680 0.22896 0.23804 Eigenvalues --- 0.23894 0.24229 0.24354 0.24546 0.24998 Eigenvalues --- 0.25197 0.25567 0.25981 0.26811 0.27969 Eigenvalues --- 0.28942 0.29725 0.30424 0.31734 0.32630 Eigenvalues --- 0.33161 0.34219 0.34360 0.35005 0.35061 Eigenvalues --- 0.35312 0.35355 0.35409 0.35448 0.35476 Eigenvalues --- 0.35497 0.35626 0.35689 0.35744 0.35888 Eigenvalues --- 0.36006 0.36289 0.36690 0.40590 0.41112 Eigenvalues --- 0.42525 0.42784 0.44560 0.46060 0.46271 Eigenvalues --- 0.46862 0.47943 0.48512 0.49114 0.49890 Eigenvalues --- 0.50103 0.51516 0.51563 0.52620 0.53511 Eigenvalues --- 0.54512 0.56345 0.57126 0.59060 0.60353 Eigenvalues --- 0.64846 0.67456 1.31651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.85870993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57157 0.42843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.754003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295344 7.292380 2 9 0 -1.137251 7.903334 3.757344 3 9 0 3.818480 9.714436 3.897138 4 8 0 3.133848 5.686784 4.876756 5 1 0 3.390432 5.429201 3.965269 6 7 0 5.357690 7.367962 0.980739 7 7 0 4.538667 5.974587 2.543782 8 7 0 5.011175 7.105332 3.122088 9 7 0 2.005106 7.550179 8.468288 10 7 0 -0.404197 9.354717 15.459112 11 6 0 4.766595 6.183691 1.261110 12 6 0 5.489153 7.921415 2.171405 13 6 0 4.924872 7.275076 4.562738 14 6 0 3.516369 7.001172 5.052423 15 6 0 2.372909 8.051393 4.906476 16 6 0 1.033190 7.531631 4.539913 17 6 0 0.076990 8.365186 4.097102 18 6 0 0.271882 9.797773 4.214315 19 6 0 1.548605 10.216239 4.189087 20 6 0 2.585797 9.405068 4.366261 21 6 0 3.014544 7.630045 6.283714 22 6 0 2.263964 6.939201 7.351955 23 6 0 1.049620 5.495460 8.874051 24 6 0 1.314163 6.747654 9.348832 25 6 0 0.937958 7.291312 10.666854 26 6 0 0.268723 6.511982 11.616555 27 6 0 -0.078692 7.037690 12.848070 28 6 0 0.241580 8.363919 13.153330 29 6 0 0.910731 9.151759 12.213411 30 6 0 1.253351 8.616131 10.983724 31 6 0 -0.115873 8.912709 14.429314 32 1 0 4.496744 5.456334 0.509051 33 1 0 5.909629 8.892022 2.388623 34 1 0 0.829903 6.474771 4.644888 35 1 0 -0.578212 10.415059 4.498068 36 1 0 3.615501 8.436256 6.690838 37 1 0 0.527457 4.685069 9.359725 38 1 0 0.014896 5.481070 11.398266 39 1 0 -0.596907 6.426332 13.577676 40 1 0 1.158694 10.179926 12.450606 41 1 0 1.771536 9.219671 10.249377 42 1 0 5.255235 8.280332 4.805184 43 1 0 5.586394 6.550771 5.045163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220740 0.000000 3 F 5.967674 5.278154 0.000000 4 O 2.844513 4.940492 4.201233 0.000000 5 H 3.741705 5.163767 4.307100 0.981322 0.000000 6 N 7.591470 7.083814 4.047282 4.790698 4.066488 7 N 5.582215 6.116277 4.041870 2.738451 1.906965 8 N 5.633752 6.232456 2.971640 2.935216 2.479350 9 N 2.563262 5.673810 5.372871 4.200644 5.166707 10 N 9.355936 11.814197 12.314205 11.745542 12.724673 11 C 6.831495 6.636547 4.507075 3.998209 3.126589 12 C 6.899401 6.813572 2.997370 4.226105 3.719369 13 C 4.677091 6.147578 2.760001 2.414343 2.473607 14 C 3.359428 4.913991 2.964415 1.380145 1.915427 15 C 3.709891 3.696438 2.423665 2.484208 2.965993 16 C 3.605590 2.336963 3.596614 2.815970 3.210455 17 C 4.713323 1.342805 3.982362 4.138367 4.429028 18 C 5.633802 2.404866 3.561727 5.052713 5.373249 19 C 5.819269 3.570680 2.342941 4.847870 5.134019 20 C 5.125008 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867714 3.269059 2.402089 3.218726 22 C 1.744267 5.041731 4.696191 2.907209 3.875394 23 C 1.715764 6.063081 7.087736 4.512093 5.438744 24 C 2.544561 6.213675 6.692859 4.943295 5.918780 25 C 3.990885 7.240330 7.745837 6.397005 7.375183 26 C 4.709670 8.104309 9.079972 7.369857 8.334247 27 C 6.083391 9.192996 10.122851 8.699839 9.670895 28 C 6.771021 9.507779 10.014749 9.167003 10.146344 29 C 6.299686 8.789646 8.827911 8.412777 9.382868 30 C 4.983863 7.644843 7.616159 7.029396 7.998897 31 C 8.201207 10.768147 11.271586 10.593331 11.572608 32 H 7.345231 6.948461 5.483667 4.581204 3.629064 33 H 7.405471 7.246339 2.706453 4.916230 4.563255 34 H 3.021476 2.588092 4.470587 2.445986 2.848054 35 H 6.255887 2.677678 4.492537 6.023236 6.394747 36 H 3.736155 5.610530 3.078913 3.329037 4.064698 37 H 2.446090 6.671967 8.121898 5.281450 6.152277 38 H 4.435974 8.098055 9.415709 7.231893 8.163724 39 H 6.781258 9.945472 11.136431 9.495866 10.454258 40 H 7.123350 9.275076 8.969557 9.025119 9.977524 41 H 4.914456 7.234658 6.692213 6.572842 7.515218 42 H 5.277482 6.488758 2.223841 3.351403 3.508832 43 H 4.675118 6.978203 3.801613 2.605728 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149487 0.000000 10 N 15.708909 14.235973 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606474 13 C 3.609249 2.432408 1.453180 4.884060 12.306700 14 C 4.483705 2.896938 2.443663 3.775375 11.367021 15 C 4.978695 3.819156 3.322577 3.615660 10.989499 16 C 5.603196 4.324037 4.244564 4.046862 11.163271 17 C 6.212243 5.294746 5.184985 4.846559 11.415165 18 C 6.498110 5.967653 5.559055 5.113905 11.273812 19 C 5.737186 5.444181 4.775523 5.062393 11.470357 20 C 4.826485 4.347797 3.566401 4.539211 11.488861 21 C 5.803496 4.364698 3.775942 2.407843 9.942344 22 C 7.095589 5.405857 5.046439 1.298653 8.870162 23 C 9.185320 7.243985 7.167334 2.302057 7.769844 24 C 9.314498 7.569925 7.250391 1.377245 6.861855 25 C 10.647099 8.982381 8.576081 2.457541 5.387463 26 C 11.821627 10.041734 9.746737 3.742254 4.826925 27 C 13.057445 11.341452 10.977524 4.877227 3.506011 28 C 13.241544 11.693433 11.178501 5.071668 2.591397 29 C 12.211892 10.805465 10.181044 4.217661 3.507820 30 C 10.884082 9.434177 8.843590 2.833515 4.829292 31 C 14.601723 13.098213 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349025 14.522953 34 H 5.892761 4.291825 4.494392 4.141979 11.258976 35 H 7.542634 7.051204 6.639944 5.535676 11.013586 36 H 6.064793 4.910207 4.056506 2.556919 9.689384 37 H 10.036756 8.013098 8.054161 3.344692 7.737966 38 H 11.858781 9.955398 9.802865 4.102063 5.627721 39 H 13.965197 12.178876 11.884062 5.842889 3.486026 40 H 12.533817 11.280703 10.550639 4.846735 3.489227 41 H 10.109252 8.807030 8.109497 2.452353 5.647423 42 H 3.933103 3.308152 2.067124 4.951242 12.111550 43 H 4.152066 2.772477 2.082459 5.053932 12.336921 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610954 1.516145 0.000000 15 C 4.744127 4.148311 2.689487 1.559412 0.000000 16 C 5.148379 5.061360 3.900196 2.590411 1.483026 17 C 5.898658 5.761662 4.990704 3.821322 2.454546 18 C 6.479618 5.908816 5.304311 4.364642 2.818376 19 C 5.932112 4.986499 4.493243 3.867053 2.425011 20 C 4.977461 3.930407 3.169660 2.667490 1.472953 21 C 5.512548 4.808292 2.595596 1.470846 1.576710 22 C 6.628149 6.180994 3.869494 2.619200 2.688719 23 C 8.499790 8.397629 6.063995 4.791332 4.901585 24 C 8.811844 8.385923 6.018479 4.834574 4.749232 25 C 10.215346 9.658315 7.290815 6.184999 5.984878 26 C 11.294861 10.883485 8.486364 7.339914 7.198788 27 C 12.588239 12.073650 9.681877 8.584748 8.372984 28 C 12.909456 12.179307 9.844647 8.843416 8.523546 29 C 11.984574 11.104845 8.841271 7.917962 7.532601 30 C 10.620211 9.802124 7.517152 6.550548 6.205263 31 C 14.306909 13.515003 11.200013 10.235880 9.880301 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049548 4.422062 34 H 5.199252 5.469872 4.173250 2.767722 2.221494 35 H 7.546478 6.960211 6.336214 5.359806 3.803002 36 H 5.990077 4.919442 2.755287 2.180297 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879563 38 H 11.217587 11.002624 8.605276 7.405454 7.369541 39 H 13.435916 13.014546 10.605637 9.483112 9.308617 40 H 12.417394 11.380497 9.210902 8.390245 7.932142 41 H 9.948694 8.986644 6.786962 5.913925 5.502101 42 H 4.146702 2.668395 1.085569 2.172793 2.893177 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735095 4.062469 3.636597 2.647859 22 C 3.126237 4.172573 4.688775 4.610255 3.885672 23 C 4.788634 5.656906 6.389673 6.669604 6.161578 24 C 4.880498 5.632733 6.062412 6.221656 5.788343 25 C 6.132391 6.712385 6.954226 7.133691 6.846956 26 C 7.190477 7.746826 8.098741 8.398029 8.142822 27 C 8.396769 8.852453 9.070981 9.366389 9.200275 28 C 8.689666 9.057724 9.053334 9.246461 9.153793 29 C 7.843621 8.196847 8.050528 8.119715 8.027937 30 C 6.538143 6.990878 6.941503 6.986745 6.796224 31 C 10.051267 10.348507 10.260600 10.456191 10.431034 32 H 5.705340 6.392945 7.101163 6.700066 5.841428 33 H 5.500761 6.100503 5.994808 4.900383 3.901555 34 H 1.081341 2.107277 3.396928 3.837039 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387890 4.377977 3.701236 2.720762 37 H 5.620433 6.437498 7.258120 7.640162 7.172854 38 H 7.230403 7.850413 8.385054 8.760499 8.453188 39 H 9.249868 9.700236 9.989692 10.349503 10.190812 40 H 8.343158 8.616519 8.292706 8.270794 8.245827 41 H 5.999384 6.438332 6.245409 6.145726 5.942091 42 H 4.296112 5.227122 5.242667 4.226868 2.929776 43 H 4.684979 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483567 10.918473 33 H 5.014563 6.460577 8.787326 8.611685 9.788202 34 H 2.965311 3.098458 4.346625 4.736672 6.078033 35 H 4.883925 5.320171 6.782441 6.368740 7.078876 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482486 1.079475 2.207551 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762177 4.151190 6.480616 6.206922 7.346850 43 H 3.051763 4.063337 6.029625 6.067313 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074256 12.194202 12.177216 11.026464 9.779203 34 H 6.994316 8.272522 8.735479 8.028409 6.704147 35 H 8.162363 9.021013 8.932681 7.958605 6.975278 36 H 6.258310 7.315364 7.290567 6.190843 4.903160 37 H 2.915105 4.250975 5.292173 5.314296 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624798 9.730516 9.738340 8.632261 7.369003 43 H 8.453539 9.654825 9.879115 8.944872 7.635934 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127835 5.620327 6.061143 0.000000 35 H 10.054873 8.139802 6.990099 4.186909 0.000000 36 H 8.604311 6.918888 4.896918 3.974027 5.129437 37 H 6.632311 9.730597 9.760251 5.052148 7.595458 38 H 4.580447 11.775507 11.294076 6.874576 8.503455 39 H 2.671845 14.059699 13.176098 9.046151 9.917135 40 H 2.673134 13.268595 11.201499 8.646706 8.143401 41 H 4.596565 10.791821 8.889467 6.311216 6.326754 42 H 11.039591 5.196829 2.577239 4.782187 6.219363 43 H 11.231958 4.791810 3.555720 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622489 2.247663 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500093 6.336044 4.949237 4.294403 0.000000 41 H 4.083766 4.785585 4.287525 4.948721 2.478523 42 H 2.503744 7.484761 8.875007 10.707077 8.879334 43 H 3.185549 6.905732 8.517498 10.538144 9.360335 41 42 43 41 H 0.000000 42 H 6.531290 0.000000 43 H 6.982837 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989908342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 0.000000089 -0.000000270 2 9 0.000000352 0.000001466 -0.000000262 3 9 0.000000880 -0.000000312 0.000000357 4 8 -0.000000431 -0.000000203 -0.000000233 5 1 -0.000000555 -0.000000071 -0.000000028 6 7 0.000000526 -0.000000543 0.000000192 7 7 -0.000000289 -0.000000262 0.000000038 8 7 0.000000118 -0.000000651 0.000000163 9 7 -0.000000172 -0.000000104 0.000000009 10 7 -0.000000104 -0.000000047 -0.000000118 11 6 -0.000000009 -0.000000346 0.000000102 12 6 0.000000566 -0.000000709 0.000000425 13 6 0.000000087 -0.000000716 0.000000230 14 6 -0.000000058 -0.000000269 0.000000037 15 6 0.000000404 0.000000109 0.000000125 16 6 0.000000104 0.000000687 -0.000000149 17 6 0.000000570 0.000000921 -0.000000080 18 6 0.000001030 0.000001102 0.000000045 19 6 0.000001157 0.000000378 0.000000261 20 6 0.000001006 0.000000234 0.000000155 21 6 0.000000078 -0.000000192 0.000000106 22 6 -0.000000290 -0.000000101 -0.000000077 23 6 -0.000000898 0.000000238 -0.000000330 24 6 -0.000000505 0.000000052 -0.000000152 25 6 -0.000000420 0.000000067 -0.000000137 26 6 -0.000000787 0.000000186 -0.000000358 27 6 -0.000000749 0.000000141 -0.000000224 28 6 -0.000000282 -0.000000020 -0.000000082 29 6 0.000000121 -0.000000042 0.000000064 30 6 0.000000012 -0.000000216 -0.000000014 31 6 -0.000000233 0.000000113 0.000000066 32 1 -0.000000198 -0.000000149 -0.000000027 33 1 0.000000883 -0.000000841 0.000000479 34 1 -0.000000187 0.000000674 -0.000000262 35 1 0.000001201 0.000001214 0.000000087 36 1 0.000000317 -0.000000477 0.000000227 37 1 -0.000001228 0.000000308 -0.000000453 38 1 -0.000001147 0.000000291 -0.000000413 39 1 -0.000001005 0.000000280 -0.000000359 40 1 0.000000433 -0.000000233 0.000000196 41 1 0.000000292 -0.000000210 0.000000133 42 1 0.000000407 -0.000000838 0.000000349 43 1 -0.000000171 -0.000001000 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= 1.55D-11 DEPred=-3.75D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00164 0.00311 0.00680 0.01084 Eigenvalues --- 0.01298 0.01499 0.01596 0.01646 0.01817 Eigenvalues --- 0.01897 0.01906 0.02000 0.02103 0.02113 Eigenvalues --- 0.02123 0.02169 0.02174 0.02209 0.02217 Eigenvalues --- 0.02233 0.02241 0.02253 0.02326 0.02406 Eigenvalues --- 0.02507 0.02553 0.02570 0.02608 0.02722 Eigenvalues --- 0.02852 0.03910 0.04667 0.05343 0.05742 Eigenvalues --- 0.05865 0.05918 0.06581 0.06750 0.07479 Eigenvalues --- 0.08248 0.08742 0.09239 0.10311 0.11871 Eigenvalues --- 0.13128 0.14480 0.15748 0.15877 0.15993 Eigenvalues --- 0.15997 0.16001 0.16008 0.16030 0.16121 Eigenvalues --- 0.16725 0.17790 0.19033 0.19754 0.21022 Eigenvalues --- 0.21963 0.22546 0.22689 0.22932 0.23885 Eigenvalues --- 0.23932 0.24336 0.24386 0.24561 0.24997 Eigenvalues --- 0.25182 0.25819 0.25993 0.26922 0.28094 Eigenvalues --- 0.29135 0.29742 0.30873 0.31740 0.32608 Eigenvalues --- 0.33176 0.34108 0.34370 0.35008 0.35077 Eigenvalues --- 0.35316 0.35358 0.35415 0.35468 0.35485 Eigenvalues --- 0.35499 0.35623 0.35740 0.35745 0.35892 Eigenvalues --- 0.36007 0.36310 0.36721 0.40998 0.42138 Eigenvalues --- 0.42743 0.43487 0.44570 0.46063 0.46304 Eigenvalues --- 0.46900 0.48287 0.48546 0.49442 0.49907 Eigenvalues --- 0.50111 0.51535 0.51700 0.52633 0.53695 Eigenvalues --- 0.54658 0.56271 0.57218 0.59088 0.60320 Eigenvalues --- 0.64867 0.67433 1.29455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.22797590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52181 0.47819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.346124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295342 7.292381 2 9 0 -1.137259 7.903340 3.757363 3 9 0 3.818474 9.714429 3.897116 4 8 0 3.133846 5.686782 4.876754 5 1 0 3.390419 5.429204 3.965262 6 7 0 5.357716 7.367956 0.980740 7 7 0 4.538645 5.974598 2.543774 8 7 0 5.011175 7.105331 3.122086 9 7 0 2.005104 7.550180 8.468286 10 7 0 -0.404204 9.354720 15.459108 11 6 0 4.766589 6.183699 1.261104 12 6 0 5.489182 7.921403 2.171409 13 6 0 4.924871 7.275075 4.562736 14 6 0 3.516367 7.001170 5.052421 15 6 0 2.372909 8.051392 4.906476 16 6 0 1.033187 7.531633 4.539918 17 6 0 0.076985 8.365190 4.097114 18 6 0 0.271881 9.797777 4.214329 19 6 0 1.548604 10.216237 4.189094 20 6 0 2.585797 9.405067 4.366257 21 6 0 3.014544 7.630044 6.283713 22 6 0 2.263964 6.939201 7.351954 23 6 0 1.049624 5.495458 8.874052 24 6 0 1.314164 6.747654 9.348831 25 6 0 0.937958 7.291312 10.666852 26 6 0 0.268735 6.511978 11.616559 27 6 0 -0.078681 7.037686 12.848073 28 6 0 0.241576 8.363920 13.153327 29 6 0 0.910716 9.151765 12.213403 30 6 0 1.253337 8.616136 10.983717 31 6 0 -0.115878 8.912711 14.429311 32 1 0 4.496727 5.456350 0.509042 33 1 0 5.909681 8.891999 2.388632 34 1 0 0.829899 6.474772 4.644891 35 1 0 -0.578210 10.415064 4.498091 36 1 0 3.615504 8.436253 6.690837 37 1 0 0.527463 4.685067 9.359727 38 1 0 0.014920 5.481062 11.398275 39 1 0 -0.596887 6.426325 13.577683 40 1 0 1.158667 10.179935 12.450593 41 1 0 1.771512 9.219679 10.249366 42 1 0 5.255232 8.280331 4.805182 43 1 0 5.586393 6.550770 5.045163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967679 5.278149 0.000000 4 O 2.844513 4.940496 4.201231 0.000000 5 H 3.741704 5.163762 4.307090 0.981322 0.000000 6 N 7.591479 7.083852 4.047276 4.790706 4.066496 7 N 5.582210 6.116267 4.041845 2.738447 1.906963 8 N 5.633752 6.232466 2.971632 2.935218 2.479354 9 N 2.563262 5.673796 5.372884 4.200644 5.166707 10 N 9.355935 11.814174 12.314222 11.745543 12.724674 11 C 6.831498 6.636558 4.507054 3.998212 3.126592 12 C 6.899409 6.813611 2.997377 4.226113 3.719378 13 C 4.677088 6.147581 2.760002 2.414343 2.473612 14 C 3.359427 4.913993 2.964417 1.380145 1.915426 15 C 3.709892 3.696438 2.423666 2.484208 2.965988 16 C 3.605591 2.336963 3.596612 2.815972 3.210448 17 C 4.713322 1.342805 3.982359 4.138370 4.429023 18 C 5.633801 2.404866 3.561726 5.052715 5.373244 19 C 5.819267 3.570678 2.342941 4.847869 5.134011 20 C 5.125010 4.060428 1.354729 3.792968 4.076236 21 C 2.870410 4.867711 3.269068 2.402090 3.218726 22 C 1.744267 5.041723 4.696201 2.907209 3.875394 23 C 1.715764 6.063074 7.087745 4.512092 5.438743 24 C 2.544561 6.213663 6.692871 4.943295 5.918780 25 C 3.990885 7.240314 7.745851 6.397006 7.375183 26 C 4.709670 8.104300 9.079986 7.369857 8.334246 27 C 6.083391 9.192984 10.122865 8.699839 9.670895 28 C 6.771021 9.507758 10.014765 9.167004 10.146345 29 C 6.299686 8.789618 8.827927 8.412778 9.382868 30 C 4.983863 7.644817 7.616173 7.029398 7.998898 31 C 8.201207 10.768126 11.271602 10.593331 11.572608 32 H 7.345232 6.948463 5.483640 4.581206 3.629065 33 H 7.405483 7.246394 2.706485 4.916242 4.563266 34 H 3.021478 2.588092 4.470584 2.445989 2.848047 35 H 6.255884 2.677680 4.492537 6.023238 6.394742 36 H 3.736154 5.610528 3.078930 3.329037 4.064698 37 H 2.446090 6.671961 8.121906 5.281450 6.152277 38 H 4.435973 8.098055 9.415721 7.231892 8.163722 39 H 6.781258 9.945465 11.136446 9.495866 10.454258 40 H 7.123350 9.275043 8.969573 9.025121 9.977525 41 H 4.914456 7.234625 6.692228 6.572844 7.515219 42 H 5.277479 6.488758 2.223846 3.351403 3.508834 43 H 4.675114 6.978206 3.801616 2.605729 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633335 6.149488 0.000000 10 N 15.708917 14.235969 13.659728 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206058 14.606483 13 C 3.609248 2.432410 1.453180 4.884060 12.306700 14 C 4.483713 2.896932 2.443664 3.775376 11.367022 15 C 4.978711 3.819142 3.322578 3.615658 10.989497 16 C 5.603221 4.324024 4.244569 4.046856 11.163263 17 C 6.212277 5.294733 5.184993 4.846548 11.415148 18 C 6.498142 5.967640 5.559062 5.113894 11.273794 19 C 5.737209 5.444164 4.775525 5.062385 11.470348 20 C 4.826497 4.347778 3.566399 4.539213 11.488863 21 C 5.803504 4.364691 3.775942 2.407843 9.942345 22 C 7.095597 5.405852 5.046440 1.298653 8.870163 23 C 9.185329 7.243981 7.167334 2.302057 7.769844 24 C 9.314506 7.569920 7.250391 1.377245 6.861855 25 C 10.647108 8.982376 8.576082 2.457541 5.387463 26 C 11.821635 10.041730 9.746737 3.742254 4.826925 27 C 13.057453 11.341448 10.977524 4.877227 3.506011 28 C 13.241552 11.693429 11.178502 5.071668 2.591397 29 C 12.211900 10.805461 10.181046 4.217661 3.507820 30 C 10.884091 9.434173 8.843592 2.833516 4.829293 31 C 14.601731 13.098209 12.546180 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208666 33 H 2.146982 3.227234 2.130130 7.349040 14.522968 34 H 5.892784 4.291814 4.494397 4.141975 11.258969 35 H 7.542668 7.051191 6.639950 5.535659 11.013559 36 H 6.064798 4.910201 4.056506 2.556919 9.689386 37 H 10.036765 8.013095 8.054161 3.344692 7.737965 38 H 11.858789 9.955393 9.802863 4.102063 5.627722 39 H 13.965205 12.178871 11.884062 5.842889 3.486026 40 H 12.533825 11.280699 10.550642 4.846735 3.489227 41 H 10.109261 8.807027 8.109500 2.452354 5.647423 42 H 3.933101 3.308152 2.067124 4.951241 12.111551 43 H 4.152062 2.772489 2.082460 5.053931 12.336921 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610963 1.516145 0.000000 15 C 4.744125 4.148331 2.689486 1.559411 0.000000 16 C 5.148382 5.061388 3.900198 2.590412 1.483027 17 C 5.898665 5.761698 4.990706 3.821323 2.454547 18 C 6.479622 5.908852 5.304313 4.364642 2.818377 19 C 5.932109 4.986529 4.493242 3.867051 2.425009 20 C 4.977453 3.930428 3.169659 2.667489 1.472953 21 C 5.512547 4.808302 2.595595 1.470846 1.576709 22 C 6.628150 6.181004 3.869493 2.619200 2.688718 23 C 8.499793 8.397637 6.063993 4.791331 4.901585 24 C 8.811845 8.385932 6.018478 4.834574 4.749231 25 C 10.215348 9.658324 7.290814 6.184999 5.984876 26 C 11.294862 10.883492 8.486362 7.339914 7.198789 27 C 12.588240 12.073658 9.681875 8.584748 8.372984 28 C 12.909457 12.179315 9.844648 8.843417 8.523544 29 C 11.984575 11.104855 8.841274 7.917963 7.532597 30 C 10.620212 9.802133 7.517154 6.550549 6.205259 31 C 14.306910 13.515012 11.200013 10.235881 9.880299 32 H 1.080490 3.134472 4.463575 4.897945 5.530124 33 H 3.148471 1.079844 2.882885 4.049562 4.422094 34 H 5.199257 5.469897 4.173251 2.767723 2.221494 35 H 7.546484 6.960247 6.336214 5.359805 3.803002 36 H 5.990076 4.919449 2.755285 2.180298 2.208191 37 H 9.263033 9.314743 7.004031 5.731559 5.879563 38 H 11.217589 11.002630 8.605271 7.405453 7.369543 39 H 13.435917 13.014553 10.605633 9.483112 9.308618 40 H 12.417394 11.380508 9.210906 8.390247 7.932136 41 H 9.948694 8.986656 6.786966 5.913927 5.502094 42 H 4.146701 2.668393 1.085569 2.172793 2.893175 43 H 3.889206 3.185365 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328590 0.000000 21 C 2.641265 3.735091 4.062465 3.636592 2.647861 22 C 3.126234 4.172566 4.688769 4.610249 3.885674 23 C 4.788632 5.656900 6.389667 6.669600 6.161581 24 C 4.880493 5.632723 6.062402 6.221649 5.788345 25 C 6.132385 6.712373 6.954213 7.133683 6.846958 26 C 7.190475 7.746820 8.098734 8.398026 8.142826 27 C 8.396766 8.852445 9.070972 9.366385 9.200279 28 C 8.689659 9.057709 9.053317 9.246452 9.153795 29 C 7.843609 8.196826 8.050505 8.119701 8.027937 30 C 6.538131 6.990857 6.941480 6.986731 6.796223 31 C 10.051260 10.348491 10.260583 10.456181 10.431036 32 H 5.705336 6.392944 7.101159 6.700055 5.841414 33 H 5.500802 6.100556 5.994864 4.900435 3.901595 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480395 4.387888 4.377974 3.701234 2.720767 37 H 5.620431 6.437494 7.258116 7.640158 7.172857 38 H 7.230406 7.850414 8.385055 8.760500 8.453195 39 H 9.249868 9.700232 9.989687 10.349501 10.190817 40 H 8.343143 8.616493 8.292677 8.270776 8.245824 41 H 5.999368 6.438305 6.245379 6.145707 5.942087 42 H 4.296112 5.227122 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115102 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345757 7.349117 9.047510 9.483567 10.918472 33 H 5.014579 6.460592 8.787338 8.611699 9.788216 34 H 2.965311 3.098456 4.346624 4.736669 6.078029 35 H 4.883919 5.320161 6.782433 6.368725 7.078856 36 H 1.084839 2.122475 4.471961 3.900316 4.928371 37 H 4.931565 3.482486 1.079475 2.207551 2.944418 38 H 6.306712 4.853564 2.728099 2.737245 2.159626 39 H 8.227599 6.870750 5.069680 4.651727 3.402483 40 H 6.926517 6.141674 5.894732 4.628786 3.402145 41 H 4.449547 3.719957 4.035149 2.670400 2.141894 42 H 2.762174 4.151188 6.480614 6.206921 7.346850 43 H 3.051760 4.063336 6.029622 6.067311 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654238 12.787010 11.411514 33 H 11.074268 12.194215 12.177231 11.026480 9.779220 34 H 6.994315 8.272520 8.735473 8.028400 6.704137 35 H 8.162352 9.020998 8.932657 7.958572 6.975245 36 H 6.258309 7.315364 7.290569 6.190846 4.903163 37 H 2.915105 4.250975 5.292173 5.314296 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624795 9.730514 9.738340 8.632263 7.369005 43 H 8.453534 9.654820 9.879114 8.944875 7.635937 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464239 4.163290 0.000000 34 H 10.127829 5.620325 6.061178 0.000000 35 H 10.054847 8.139799 6.990155 4.186910 0.000000 36 H 8.604312 6.918885 4.896930 3.974028 5.129431 37 H 6.632310 9.730599 9.760262 5.052147 7.595451 38 H 4.580447 11.775508 11.294086 6.874580 8.503453 39 H 2.671845 14.059699 13.176109 9.046151 9.917126 40 H 2.673134 13.268592 11.201517 8.646694 8.143361 41 H 4.596565 10.791818 8.889485 6.311203 6.326713 42 H 11.039592 5.196827 2.577238 4.782186 6.219359 43 H 11.231958 4.791818 3.555704 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622487 2.247663 0.000000 39 H 8.319417 4.699713 2.453090 0.000000 40 H 6.500097 6.336044 4.949237 4.294403 0.000000 41 H 4.083771 4.785585 4.287525 4.948721 2.478523 42 H 2.503741 7.484758 8.875002 10.707073 8.879339 43 H 3.185545 6.905728 8.517489 10.538137 9.360341 41 42 43 41 H 0.000000 42 H 6.531295 0.000000 43 H 6.982844 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989577451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2400 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2417 1993. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000868 0.000000059 -0.000000219 2 9 0.000000349 0.000001441 -0.000000288 3 9 0.000001015 -0.000000285 0.000000453 4 8 -0.000000498 -0.000000238 -0.000000393 5 1 -0.000000529 -0.000000073 0.000000147 6 7 0.000000366 -0.000000320 0.000000050 7 7 0.000000123 -0.000000352 -0.000000021 8 7 0.000000192 -0.000000492 0.000000212 9 7 -0.000000111 -0.000000094 -0.000000017 10 7 -0.000000143 0.000000017 0.000000061 11 6 -0.000000122 -0.000000635 0.000000256 12 6 0.000000401 -0.000000700 0.000000557 13 6 0.000000081 -0.000000764 0.000000076 14 6 -0.000000023 0.000000037 0.000000079 15 6 0.000000308 0.000000023 -0.000000249 16 6 0.000000204 0.000000749 -0.000000017 17 6 0.000000504 0.000001018 -0.000000092 18 6 0.000000999 0.000000766 0.000000116 19 6 0.000001326 0.000000788 0.000000078 20 6 0.000000791 -0.000000060 0.000000353 21 6 0.000000088 -0.000000358 0.000000268 22 6 -0.000000207 -0.000000035 -0.000000110 23 6 -0.000000895 0.000000225 -0.000000439 24 6 -0.000000515 0.000000010 -0.000000106 25 6 -0.000000417 0.000000084 -0.000000132 26 6 -0.000000804 0.000000160 -0.000000335 27 6 -0.000000732 0.000000415 -0.000000091 28 6 -0.000000326 -0.000000024 0.000000050 29 6 0.000000034 -0.000000107 0.000000259 30 6 -0.000000001 -0.000000181 0.000000037 31 6 -0.000000101 -0.000000090 -0.000000479 32 1 -0.000000156 -0.000000157 -0.000000063 33 1 0.000000798 -0.000000790 0.000000489 34 1 -0.000000182 0.000000708 -0.000000253 35 1 0.000001189 0.000001236 0.000000049 36 1 0.000000287 -0.000000453 0.000000182 37 1 -0.000001244 0.000000311 -0.000000445 38 1 -0.000001170 0.000000283 -0.000000427 39 1 -0.000000997 0.000000290 -0.000000426 40 1 0.000000451 -0.000000292 0.000000165 41 1 0.000000324 -0.000000210 0.000000118 42 1 0.000000416 -0.000000883 0.000000369 43 1 -0.000000204 -0.000001029 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000493 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 0.000000099 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= 0.00D+00 DEPred=-1.35D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00213 0.00442 0.00676 0.01082 Eigenvalues --- 0.01311 0.01499 0.01591 0.01655 0.01817 Eigenvalues --- 0.01904 0.01912 0.01987 0.02098 0.02115 Eigenvalues --- 0.02123 0.02170 0.02174 0.02210 0.02217 Eigenvalues --- 0.02233 0.02237 0.02248 0.02323 0.02412 Eigenvalues --- 0.02512 0.02551 0.02581 0.02615 0.02726 Eigenvalues --- 0.02918 0.03886 0.04661 0.05191 0.05721 Eigenvalues --- 0.05876 0.05907 0.06573 0.06713 0.07487 Eigenvalues --- 0.08295 0.08524 0.09218 0.10274 0.12214 Eigenvalues --- 0.13081 0.13734 0.15663 0.15825 0.15993 Eigenvalues --- 0.16001 0.16002 0.16007 0.16029 0.16104 Eigenvalues --- 0.16606 0.17837 0.19018 0.19746 0.20990 Eigenvalues --- 0.21913 0.22508 0.22729 0.22907 0.23794 Eigenvalues --- 0.23885 0.24250 0.24340 0.24589 0.24995 Eigenvalues --- 0.25127 0.25587 0.25936 0.26933 0.28034 Eigenvalues --- 0.28811 0.29730 0.30629 0.31724 0.32582 Eigenvalues --- 0.33144 0.34202 0.34355 0.34991 0.35056 Eigenvalues --- 0.35311 0.35360 0.35402 0.35464 0.35485 Eigenvalues --- 0.35496 0.35604 0.35703 0.35746 0.35891 Eigenvalues --- 0.36007 0.36301 0.36691 0.40833 0.41320 Eigenvalues --- 0.42701 0.42808 0.45011 0.46070 0.46310 Eigenvalues --- 0.46838 0.48001 0.48515 0.49214 0.49625 Eigenvalues --- 0.49986 0.51542 0.51583 0.52648 0.53659 Eigenvalues --- 0.54608 0.56267 0.57274 0.59047 0.60415 Eigenvalues --- 0.64853 0.67484 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.75901068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.51403524D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014130 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 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 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-2.05062 D59 -0.20026 -0.00000 0.00000 -0.00001 -0.00001 -0.20027 D60 -2.55734 -0.00000 0.00000 -0.00001 -0.00001 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03824 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 0.00000 0.00000 -2.44615 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73688 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00001 0.00001 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00000 -0.00000 -0.11763 D76 2.99894 -0.00000 0.00000 0.00000 0.00000 2.99894 D77 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0.00000 0.00000 0.00001 0.00001 -0.00082 D96 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14124 D97 -0.00093 -0.00000 0.00000 0.00001 0.00001 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13859 -0.00000 0.00000 0.00002 0.00002 3.13862 D100 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D104 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00032 D105 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000809 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-1.246907D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683811 5.295334 7.292405 2 9 0 -1.137269 7.903206 3.757342 3 9 0 3.818410 9.714450 3.897107 4 8 0 3.133893 5.686790 4.876771 5 1 0 3.390480 5.429207 3.965285 6 7 0 5.357684 7.367991 0.980735 7 7 0 4.538703 5.974608 2.543793 8 7 0 5.011178 7.105372 3.122087 9 7 0 2.005101 7.550193 8.468286 10 7 0 -0.404164 9.354718 15.459125 11 6 0 4.766623 6.183706 1.261118 12 6 0 5.489131 7.921459 2.171395 13 6 0 4.924872 7.275130 4.562735 14 6 0 3.516378 7.001192 5.052425 15 6 0 2.372887 8.051381 4.906473 16 6 0 1.033183 7.531577 4.539918 17 6 0 0.076959 8.365098 4.097093 18 6 0 0.271810 9.797692 4.214286 19 6 0 1.548522 10.216190 4.189053 20 6 0 2.585737 9.405055 4.366238 21 6 0 3.014538 7.630063 6.283711 22 6 0 2.263978 6.939209 7.351961 23 6 0 1.049674 5.495451 8.874072 24 6 0 1.314177 6.747660 9.348837 25 6 0 0.937962 7.291320 10.666855 26 6 0 0.268510 6.512065 11.616465 27 6 0 -0.078896 7.037771 12.847983 28 6 0 0.241597 8.363924 13.153337 29 6 0 0.910956 9.151694 12.213506 30 6 0 1.253567 8.616067 10.983816 31 6 0 -0.115847 8.912712 14.429324 32 1 0 4.496793 5.456333 0.509068 33 1 0 5.909581 8.892081 2.388603 34 1 0 0.829924 6.474712 4.644908 35 1 0 -0.578300 10.414958 4.498033 36 1 0 3.615475 8.436293 6.690827 37 1 0 0.527553 4.685042 9.359762 38 1 0 0.014492 5.481217 11.398097 39 1 0 -0.597281 6.426471 13.577517 40 1 0 1.159087 10.179803 12.450772 41 1 0 1.771911 9.219552 10.249536 42 1 0 5.255205 8.280399 4.805169 43 1 0 5.586416 6.550850 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220742 0.000000 3 F 5.967675 5.278153 0.000000 4 O 2.844514 4.940490 4.201232 0.000000 5 H 3.741707 5.163761 4.307096 0.981322 0.000000 6 N 7.591470 7.083813 4.047278 4.790697 4.066486 7 N 5.582216 6.116277 4.041868 2.738451 1.906965 8 N 5.633752 6.232455 2.971639 2.935216 2.479350 9 N 2.563262 5.673808 5.372875 4.200645 5.166709 10 N 9.355937 11.814231 12.314211 11.745542 12.724674 11 C 6.831497 6.636547 4.507072 3.998209 3.126588 12 C 6.899401 6.813571 2.997366 4.226104 3.719368 13 C 4.677090 6.147576 2.760000 2.414342 2.473608 14 C 3.359428 4.913990 2.964415 1.380145 1.915427 15 C 3.709890 3.696438 2.423666 2.484210 2.965995 16 C 3.605590 2.336963 3.596615 2.815970 3.210454 17 C 4.713325 1.342805 3.982362 4.138366 4.429024 18 C 5.633808 2.404866 3.561728 5.052714 5.373246 19 C 5.819272 3.570678 2.342941 4.847868 5.134013 20 C 5.125010 4.060429 1.354730 3.792968 4.076241 21 C 2.870410 4.867715 3.269061 2.402090 3.218727 22 C 1.744267 5.041732 4.696194 2.907210 3.875396 23 C 1.715764 6.063079 7.087738 4.512094 5.438746 24 C 2.544562 6.213670 6.692861 4.943297 5.918783 25 C 3.990885 7.240329 7.745840 6.397007 7.375185 26 C 4.709672 8.104154 9.079953 7.369869 8.334257 27 C 6.083393 9.192871 10.122835 8.699849 9.670903 28 C 6.771023 9.507799 10.014754 9.167004 10.146346 29 C 6.299687 8.789804 8.827938 8.412769 9.382862 30 C 4.983864 7.645011 7.616188 7.029388 7.998891 31 C 8.201208 10.768176 11.271591 10.593331 11.572608 32 H 7.345233 6.948462 5.483664 4.581204 3.629063 33 H 7.405470 7.246338 2.706449 4.916229 4.563254 34 H 3.021472 2.588091 4.470588 2.445987 2.848055 35 H 6.255894 2.677680 4.492537 6.023237 6.394744 36 H 3.736154 5.610534 3.078919 3.329037 4.064698 37 H 2.446089 6.671980 8.121901 5.281450 6.152277 38 H 4.435976 8.097760 9.415673 7.231916 8.163743 39 H 6.781260 9.945259 11.136403 9.495882 10.454271 40 H 7.123351 9.275337 8.969601 9.025105 9.977513 41 H 4.914456 7.234962 6.692267 6.572823 7.515204 42 H 5.277482 6.488755 2.223839 3.351402 3.508832 43 H 4.675117 6.978202 3.801612 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633342 6.149489 0.000000 10 N 15.708907 14.235971 13.659721 7.611353 0.000000 11 C 1.352959 1.319441 2.091048 7.838148 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606469 13 C 3.609248 2.432409 1.453180 4.884061 12.306690 14 C 4.483705 2.896939 2.443663 3.775376 11.367019 15 C 4.978700 3.819162 3.322581 3.615656 10.989502 16 C 5.603200 4.324042 4.244566 4.046856 11.163283 17 C 6.212243 5.294747 5.184985 4.846558 11.415191 18 C 6.498108 5.967654 5.559055 5.113909 11.273844 19 C 5.737182 5.444179 4.775520 5.062395 11.470381 20 C 4.826484 4.347798 3.566401 4.539213 11.488872 21 C 5.803497 4.364699 3.775943 2.407843 9.942342 22 C 7.095590 5.405859 5.046440 1.298653 8.870162 23 C 9.185321 7.243987 7.167335 2.302057 7.769846 24 C 9.314499 7.569927 7.250393 1.377246 6.861856 25 C 10.647100 8.982383 8.576083 2.457541 5.387464 26 C 11.821635 10.041752 9.746762 3.742257 4.826925 27 C 13.057451 11.341466 10.977544 4.877229 3.506010 28 C 13.241543 11.693433 11.178498 5.071667 2.591397 29 C 12.211885 10.805451 10.181019 4.217657 3.507820 30 C 10.884076 9.434162 8.843564 2.833511 4.829292 31 C 14.601721 13.098211 12.546174 6.472160 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349026 14.522946 34 H 5.892768 4.291832 4.494397 4.141970 11.258983 35 H 7.542632 7.051204 6.639944 5.535679 11.013626 36 H 6.064793 4.910207 4.056506 2.556920 9.689378 37 H 10.036756 8.013097 8.054159 3.344692 7.737972 38 H 11.858796 9.955431 9.802912 4.102069 5.627720 39 H 13.965206 12.178899 11.884096 5.842892 3.486026 40 H 12.533804 11.280678 10.550597 4.846729 3.489227 41 H 10.109239 8.807001 8.109447 2.452344 5.647423 42 H 3.933102 3.308152 2.067124 4.951243 12.111540 43 H 4.152067 2.772479 2.082459 5.053933 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744133 4.148314 2.689488 1.559413 0.000000 16 C 5.148384 5.061362 3.900197 2.590411 1.483027 17 C 5.898659 5.761662 4.990703 3.821322 2.454548 18 C 6.479617 5.908815 5.304312 4.364643 2.818378 19 C 5.932108 4.986496 4.493241 3.867051 2.425010 20 C 4.977461 3.930406 3.169660 2.667490 1.472954 21 C 5.512549 4.808292 2.595595 1.470846 1.576708 22 C 6.628151 6.180995 3.869494 2.619200 2.688717 23 C 8.499792 8.397629 6.063996 4.791332 4.901582 24 C 8.811846 8.385924 6.018481 4.834575 4.749227 25 C 10.215348 9.658316 7.290816 6.185000 5.984873 26 C 11.294868 10.883502 8.486406 7.339925 7.198742 27 C 12.588245 12.073664 9.681909 8.584756 8.372946 28 C 12.909457 12.179303 9.844642 8.843415 8.523546 29 C 11.984570 11.104826 8.841228 7.917952 7.532640 30 C 10.620207 9.802104 7.517106 6.550537 6.205308 31 C 14.306909 13.514999 11.200005 10.235878 9.880302 32 H 1.080490 3.134472 4.463574 4.897948 5.530137 33 H 3.148471 1.079844 2.882886 4.049548 4.422064 34 H 5.199261 5.469877 4.173251 2.767721 2.221494 35 H 7.546477 6.960209 6.336214 5.359808 3.803003 36 H 5.990077 4.919442 2.755285 2.180297 2.208189 37 H 9.263030 9.314734 7.004030 5.731559 5.879564 38 H 11.217601 11.002658 8.605355 7.405476 7.369460 39 H 13.435925 13.014570 10.605692 9.483126 9.308557 40 H 12.417385 11.380465 9.210830 8.390228 7.932209 41 H 9.948684 8.986608 6.786873 5.913903 5.502192 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185375 1.093144 2.118471 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729088 2.351917 1.328590 0.000000 21 C 2.641265 3.735096 4.062473 3.636599 2.647861 22 C 3.126235 4.172575 4.688781 4.610258 3.885675 23 C 4.788629 5.656905 6.389676 6.669605 6.161579 24 C 4.880491 5.632728 6.062413 6.221656 5.788343 25 C 6.132385 6.712384 6.954229 7.133693 6.846957 26 C 7.190386 7.746701 8.098618 8.397942 8.142771 27 C 8.396696 8.852353 9.070881 9.366318 9.200234 28 C 8.689671 9.057740 9.053355 9.246476 9.153800 29 C 7.843703 8.196978 8.050674 8.119821 8.027995 30 C 6.538235 6.991019 6.941658 6.986859 6.796287 31 C 10.051277 10.348529 10.260627 10.456211 10.431043 32 H 5.705347 6.392947 7.101163 6.700062 5.841429 33 H 5.500762 6.100503 5.994807 4.900380 3.901553 34 H 1.081341 2.107277 3.396928 3.837036 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387895 4.377986 3.701244 2.720767 37 H 5.620437 6.437509 7.258134 7.640171 7.172860 38 H 7.230236 7.850180 8.384826 8.760339 8.453097 39 H 9.249750 9.700067 9.989522 10.349382 10.190742 40 H 8.343295 8.616734 8.292947 8.270973 8.245924 41 H 5.999560 6.438595 6.245701 6.145945 5.942215 42 H 4.296111 5.227120 5.242666 4.226866 2.929773 43 H 4.684980 5.877454 6.283103 5.520167 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101545 4.727614 3.027283 2.508199 1.398986 27 C 7.280783 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214713 4.270475 2.796068 29 C 6.473243 5.510025 4.953703 3.761422 2.419473 30 C 5.115096 4.125912 3.772379 2.483501 1.398222 31 C 8.820176 7.723170 6.625477 5.704715 4.230319 32 H 6.345761 7.349120 9.047510 9.483569 10.918475 33 H 5.014562 6.460577 8.787326 8.611686 9.788202 34 H 2.965307 3.098452 4.346616 4.736660 6.078023 35 H 4.883930 5.320177 6.782445 6.368740 7.078879 36 H 1.084839 2.122475 4.471962 3.900317 4.928371 37 H 4.931564 3.482485 1.079475 2.207552 2.944421 38 H 6.306723 4.853570 2.728096 2.737247 2.159626 39 H 8.227604 6.870753 5.069680 4.651727 3.402483 40 H 6.926508 6.141670 5.894736 4.628786 3.402145 41 H 4.449535 3.719951 4.035153 2.670399 2.141893 42 H 2.762176 4.151190 6.480617 6.206925 7.346852 43 H 3.051761 4.063337 6.029626 6.067316 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781516 2.418892 1.397105 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654241 12.787016 11.411520 33 H 11.074276 12.194218 12.177212 11.026440 9.779179 34 H 6.994225 8.272450 8.735480 8.028479 6.704225 35 H 8.162214 9.020890 8.932706 7.958784 6.975466 36 H 6.258333 7.315382 7.290564 6.190816 4.903130 37 H 2.915103 4.250976 5.292179 5.314304 4.314813 38 H 1.083909 2.129261 3.382668 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400315 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624841 9.730551 9.738334 8.632214 7.368953 43 H 8.453612 9.654882 9.879105 8.944796 7.635852 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127839 5.620337 6.061146 0.000000 35 H 10.054906 8.139802 6.990097 4.186909 0.000000 36 H 8.604306 6.918889 4.896917 3.974025 5.129446 37 H 6.632317 9.730597 9.760249 5.052147 7.595476 38 H 4.580446 11.775508 11.294116 6.874410 8.503180 39 H 2.671844 14.059698 13.176126 9.046035 9.916926 40 H 2.673134 13.268600 11.201458 8.646824 8.143701 41 H 4.596565 10.791826 8.889422 6.311366 6.327106 42 H 11.039583 5.196828 2.577238 4.782186 6.219362 43 H 11.231944 4.791811 3.555720 4.773910 7.296192 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622533 2.247651 0.000000 39 H 8.319447 4.699711 2.453089 0.000000 40 H 6.500049 6.336054 4.949236 4.294402 0.000000 41 H 4.083703 4.785594 4.287524 4.948721 2.478523 42 H 2.503742 7.484758 8.875088 10.707135 8.879255 43 H 3.185544 6.905725 8.517637 10.538242 9.360208 41 42 43 41 H 0.000000 42 H 6.531193 0.000000 43 H 6.982683 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986044749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000166 -0.000123 0.000081 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3287 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 0.000000089 -0.000000198 2 9 0.000000316 0.000001440 -0.000000266 3 9 0.000001095 -0.000000232 0.000000318 4 8 -0.000000468 -0.000000208 -0.000000550 5 1 -0.000000547 -0.000000095 0.000000284 6 7 0.000000547 -0.000000413 0.000000047 7 7 -0.000000199 -0.000000276 -0.000000069 8 7 0.000000169 -0.000000486 0.000000224 9 7 -0.000000018 -0.000000167 0.000000061 10 7 -0.000000045 -0.000000143 -0.000000352 11 6 -0.000000198 -0.000000709 0.000000227 12 6 0.000000612 -0.000000666 0.000000611 13 6 0.000000078 -0.000000635 0.000000129 14 6 -0.000000197 -0.000000040 0.000000262 15 6 0.000000544 -0.000000130 -0.000000563 16 6 0.000000065 0.000000780 -0.000000121 17 6 0.000000620 0.000001056 -0.000000019 18 6 0.000001010 0.000000699 0.000000149 19 6 0.000001013 0.000001160 0.000000125 20 6 0.000000839 -0.000000346 0.000000473 21 6 0.000000155 -0.000000359 0.000000506 22 6 -0.000000163 0.000000022 -0.000000196 23 6 -0.000000902 0.000000236 -0.000000429 24 6 -0.000000512 0.000000057 -0.000000146 25 6 -0.000000438 0.000000069 -0.000000100 26 6 -0.000000680 0.000000136 -0.000000442 27 6 -0.000000770 0.000000161 -0.000000149 28 6 -0.000000298 -0.000000105 -0.000000112 29 6 0.000000159 0.000000078 0.000000025 30 6 -0.000000084 -0.000000251 -0.000000079 31 6 -0.000000319 0.000000251 0.000000381 32 1 -0.000000191 -0.000000133 -0.000000079 33 1 0.000000836 -0.000000822 0.000000501 34 1 -0.000000155 0.000000693 -0.000000300 35 1 0.000001233 0.000001196 0.000000028 36 1 0.000000246 -0.000000430 0.000000195 37 1 -0.000001287 0.000000317 -0.000000440 38 1 -0.000001090 0.000000241 -0.000000386 39 1 -0.000000989 0.000000259 -0.000000354 40 1 0.000000406 -0.000000226 0.000000183 41 1 0.000000292 -0.000000188 0.000000127 42 1 0.000000450 -0.000000859 0.000000382 43 1 -0.000000222 -0.000001022 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000079 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 7.09D-11 DEPred=-1.25D-10 R=-5.69D-01 Trust test=-5.69D-01 RLast= 4.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00107 0.00272 0.00306 0.00660 0.01064 Eigenvalues --- 0.01300 0.01507 0.01591 0.01631 0.01817 Eigenvalues --- 0.01902 0.01916 0.02013 0.02097 0.02110 Eigenvalues --- 0.02123 0.02165 0.02171 0.02203 0.02213 Eigenvalues --- 0.02227 0.02234 0.02249 0.02322 0.02399 Eigenvalues --- 0.02510 0.02552 0.02572 0.02610 0.02739 Eigenvalues --- 0.02935 0.03889 0.04627 0.05141 0.05701 Eigenvalues --- 0.05858 0.05884 0.06558 0.06738 0.07466 Eigenvalues --- 0.08256 0.08521 0.09259 0.10465 0.12164 Eigenvalues --- 0.13007 0.14307 0.15637 0.15857 0.15992 Eigenvalues --- 0.16001 0.16003 0.16007 0.16032 0.16118 Eigenvalues --- 0.16636 0.17824 0.19053 0.19776 0.20974 Eigenvalues --- 0.21903 0.22392 0.22765 0.22892 0.23840 Eigenvalues --- 0.23878 0.24289 0.24347 0.24586 0.24997 Eigenvalues --- 0.25212 0.25866 0.26247 0.26803 0.27970 Eigenvalues --- 0.29097 0.29707 0.30837 0.31753 0.32605 Eigenvalues --- 0.33136 0.34153 0.34374 0.35011 0.35061 Eigenvalues --- 0.35317 0.35359 0.35392 0.35461 0.35467 Eigenvalues --- 0.35488 0.35604 0.35668 0.35742 0.35890 Eigenvalues --- 0.36007 0.36317 0.36629 0.40956 0.41502 Eigenvalues --- 0.42741 0.43093 0.44340 0.46073 0.46299 Eigenvalues --- 0.46909 0.48188 0.48556 0.49127 0.49852 Eigenvalues --- 0.50424 0.51550 0.51625 0.52647 0.53438 Eigenvalues --- 0.54535 0.56278 0.56913 0.59037 0.60246 Eigenvalues --- 0.64836 0.67491 1.31409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.05666068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62768 0.37232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00001 0.00001 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.246536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295348 7.292384 2 9 0 -1.137262 7.903254 3.757328 3 9 0 3.818434 9.714449 3.897120 4 8 0 3.133877 5.686789 4.876767 5 1 0 3.390473 5.429202 3.965285 6 7 0 5.357687 7.367976 0.980741 7 7 0 4.538709 5.974591 2.543799 8 7 0 5.011182 7.105357 3.122093 9 7 0 2.005101 7.550188 8.468287 10 7 0 -0.404156 9.354710 15.459129 11 6 0 4.766629 6.183688 1.261125 12 6 0 5.489133 7.921444 2.171401 13 6 0 4.924872 7.275114 4.562741 14 6 0 3.516373 7.001187 5.052425 15 6 0 2.372894 8.051384 4.906466 16 6 0 1.033186 7.531595 4.539902 17 6 0 0.076970 8.365131 4.097087 18 6 0 0.271835 9.797722 4.214296 19 6 0 1.548550 10.216211 4.189067 20 6 0 2.585757 9.405061 4.366245 21 6 0 3.014532 7.630059 6.283710 22 6 0 2.263963 6.939210 7.351955 23 6 0 1.049630 5.495463 8.874054 24 6 0 1.314164 6.747661 9.348832 25 6 0 0.937959 7.291318 10.666855 26 6 0 0.268596 6.512032 11.616502 27 6 0 -0.078808 7.037737 12.848021 28 6 0 0.241601 8.363919 13.153339 29 6 0 0.910877 9.151717 12.213473 30 6 0 1.253485 8.616092 10.983782 31 6 0 -0.115840 8.912706 14.429328 32 1 0 4.496801 5.456316 0.509074 33 1 0 5.909579 8.892067 2.388610 34 1 0 0.829919 6.474731 4.644878 35 1 0 -0.578270 10.414992 4.498047 36 1 0 3.615472 8.436285 6.690830 37 1 0 0.527483 4.685065 9.359734 38 1 0 0.014651 5.481160 11.398164 39 1 0 -0.597125 6.426413 13.577584 40 1 0 1.158945 10.179848 12.450712 41 1 0 1.771765 9.219599 10.249474 42 1 0 5.255214 8.280379 4.805178 43 1 0 5.586407 6.550826 5.045175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220724 0.000000 3 F 5.967672 5.278152 0.000000 4 O 2.844516 4.940494 4.201234 0.000000 5 H 3.741707 5.163775 4.307104 0.981321 0.000000 6 N 7.591467 7.083807 4.047283 4.790693 4.066483 7 N 5.582218 6.116293 4.041882 2.738452 1.906965 8 N 5.633755 6.232457 2.971645 2.935215 2.479348 9 N 2.563262 5.673820 5.372873 4.200643 5.166707 10 N 9.355936 11.814242 12.314209 11.745540 12.724672 11 C 6.831495 6.636555 4.507085 3.998207 3.126586 12 C 6.899400 6.813560 2.997366 4.226100 3.719364 13 C 4.677097 6.147578 2.760002 2.414343 2.473606 14 C 3.359431 4.913992 2.964416 1.380145 1.915427 15 C 3.709885 3.696438 2.423665 2.484207 2.965996 16 C 3.605580 2.336963 3.596614 2.815970 3.210459 17 C 4.713308 1.342805 3.982362 4.138368 4.429036 18 C 5.633785 2.404866 3.561727 5.052714 5.373256 19 C 5.819257 3.570680 2.342941 4.847871 5.134026 20 C 5.125001 4.060427 1.354730 3.792969 4.076248 21 C 2.870411 4.867714 3.269060 2.402089 3.218727 22 C 1.744267 5.041731 4.696192 2.907209 3.875394 23 C 1.715764 6.063071 7.087735 4.512094 5.438745 24 C 2.544561 6.213678 6.692860 4.943295 5.918781 25 C 3.990885 7.240343 7.745838 6.397005 7.375183 26 C 4.709671 8.104230 9.079961 7.369863 8.334252 27 C 6.083392 9.192939 10.122841 8.699844 9.670899 28 C 6.771022 9.507812 10.014752 9.167002 10.146344 29 C 6.299686 8.789762 8.827927 8.412771 9.382863 30 C 4.983863 7.644962 7.616176 7.029389 7.998892 31 C 8.201207 10.768188 11.271589 10.593329 11.572606 32 H 7.345230 6.948476 5.483679 4.581203 3.629062 33 H 7.405467 7.246317 2.706437 4.916224 4.563249 34 H 3.021470 2.588092 4.470586 2.445986 2.848055 35 H 6.255866 2.677679 4.492537 6.023236 6.394754 36 H 3.736157 5.610529 3.078914 3.329037 4.064698 37 H 2.446090 6.671961 8.121897 5.281451 6.152278 38 H 4.435975 8.097889 9.415687 7.231906 8.163734 39 H 6.781259 9.945362 11.136414 9.495874 10.454265 40 H 7.123351 9.275256 8.969584 9.025108 9.977516 41 H 4.914456 7.234857 6.692245 6.572829 7.515209 42 H 5.277489 6.488756 2.223840 3.351403 3.508830 43 H 4.675129 6.978205 3.801614 2.605730 2.691901 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205874 6.633342 6.149486 0.000000 10 N 15.708904 14.235971 13.659719 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206044 14.606465 13 C 3.609248 2.432408 1.453180 4.884057 12.306687 14 C 4.483702 2.896942 2.443662 3.775375 11.367019 15 C 4.978690 3.819164 3.322577 3.615666 10.989512 16 C 5.603188 4.324047 4.244563 4.046872 11.163298 17 C 6.212238 5.294761 5.184987 4.846567 11.415199 18 C 6.498110 5.967671 5.559059 5.113908 11.273842 19 C 5.737188 5.444198 4.775528 5.062394 11.470377 20 C 4.826484 4.347810 3.566404 4.539214 11.488873 21 C 5.803494 4.364702 3.775943 2.407842 9.942342 22 C 7.095586 5.405860 5.046439 1.298653 8.870162 23 C 9.185317 7.243988 7.167336 2.302057 7.769845 24 C 9.314495 7.569927 7.250390 1.377245 6.861856 25 C 10.647096 8.982382 8.576080 2.457541 5.387463 26 C 11.821628 10.041745 9.746749 3.742256 4.826924 27 C 13.057445 11.341460 10.977533 4.877228 3.506010 28 C 13.241540 11.693432 11.178496 5.071667 2.591397 29 C 12.211885 10.805456 10.181025 4.217659 3.507820 30 C 10.884075 9.434168 8.843571 2.833513 4.829293 31 C 14.601718 13.098211 12.546171 6.472160 1.157145 32 H 2.148962 2.100113 3.132378 8.598950 16.208671 33 H 2.146983 3.227234 2.130130 7.349018 14.522940 34 H 5.892747 4.291829 4.494388 4.141994 11.259007 35 H 7.542635 7.051221 6.639948 5.535677 11.013620 36 H 6.064793 4.910210 4.056508 2.556915 9.689375 37 H 10.036752 8.013100 8.054161 3.344692 7.737969 38 H 11.858786 9.955418 9.802891 4.102067 5.627720 39 H 13.965199 12.178889 11.884079 5.842890 3.486025 40 H 12.533806 11.280688 10.550609 4.846732 3.489228 41 H 10.109242 8.807013 8.109464 2.452348 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111537 43 H 4.152068 2.772472 2.082458 5.053926 12.336898 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610949 1.516145 0.000000 15 C 4.744130 4.148302 2.689486 1.559411 0.000000 16 C 5.148382 5.061348 3.900196 2.590412 1.483026 17 C 5.898667 5.761652 4.990704 3.821323 2.454546 18 C 6.479632 5.908810 5.304311 4.364641 2.818376 19 C 5.932126 4.986494 4.493243 3.867052 2.425011 20 C 4.977471 3.930401 3.169660 2.667489 1.472953 21 C 5.512549 4.808289 2.595596 1.470846 1.576711 22 C 6.628149 6.180990 3.869494 2.619200 2.688720 23 C 8.499790 8.397626 6.063999 4.791333 4.901583 24 C 8.811844 8.385920 6.018479 4.834575 4.749234 25 C 10.215347 9.658311 7.290812 6.184999 5.984882 26 C 11.294864 10.883491 8.486386 7.339920 7.198768 27 C 12.588241 12.073653 9.681892 8.584752 8.372969 28 C 12.909456 12.179299 9.844638 8.843414 8.523556 29 C 11.984572 11.104828 8.841239 7.917954 7.532635 30 C 10.620209 9.802107 7.517119 6.550540 6.205299 31 C 14.306908 13.514995 11.200001 10.235877 9.880312 32 H 1.080490 3.134472 4.463573 4.897949 5.530137 33 H 3.148472 1.079844 2.882886 4.049540 4.422046 34 H 5.199248 5.469858 4.173248 2.767722 2.221494 35 H 7.546493 6.960205 6.336213 5.359805 3.803001 36 H 5.990080 4.919441 2.755288 2.180298 2.208190 37 H 9.263028 9.314732 7.004036 5.731561 5.879561 38 H 11.217593 11.002640 8.605321 7.405467 7.369498 39 H 13.435920 13.014555 10.605665 9.483120 9.308589 40 H 12.417389 11.380472 9.210851 8.390233 7.932193 41 H 9.948688 8.986618 6.786903 5.913910 5.502165 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889198 3.185378 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735094 4.062466 3.636594 2.647858 22 C 3.126240 4.172572 4.688771 4.610251 3.885671 23 C 4.788630 5.656896 6.389659 6.669593 6.161573 24 C 4.880503 5.632733 6.062408 6.221651 5.788342 25 C 6.132401 6.712393 6.954229 7.133691 6.846958 26 C 7.190436 7.746760 8.098668 8.397976 8.142793 27 C 8.396741 8.852405 9.070925 9.366347 9.200253 28 C 8.689687 9.057749 9.053353 9.246473 9.153801 29 C 7.843688 8.196941 8.050623 8.119782 8.027976 30 C 6.538214 6.990975 6.941601 6.986815 6.796265 31 C 10.051292 10.348537 10.260625 10.456206 10.431044 32 H 5.705348 6.392961 7.101184 6.700085 5.841442 33 H 5.500742 6.100483 5.994789 4.900365 3.901538 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720760 37 H 5.620431 6.437491 7.258109 7.640153 7.172850 38 H 7.230315 7.850280 8.384916 8.760401 8.453134 39 H 9.249812 9.700147 9.989593 10.349431 10.190773 40 H 8.343259 8.616666 8.292861 8.270906 8.245890 41 H 5.999506 6.438503 6.245590 6.145860 5.942169 42 H 4.296111 5.227120 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214713 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115097 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704714 4.230319 32 H 6.345763 7.349120 9.047508 9.483569 10.918475 33 H 5.014556 6.460570 8.787321 8.611679 9.788194 34 H 2.965315 3.098466 4.346627 4.736683 6.078050 35 H 4.883920 5.320164 6.782423 6.368731 7.078876 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944420 38 H 6.306718 4.853568 2.728097 2.737247 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926510 6.141671 5.894734 4.628786 3.402145 41 H 4.449538 3.719953 4.035151 2.670399 2.141893 42 H 2.762178 4.151191 6.480620 6.206923 7.346848 43 H 3.051763 4.063338 6.029631 6.067312 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654242 12.787017 11.411520 33 H 11.074261 12.194204 12.177205 11.026440 9.779180 34 H 6.994284 8.272503 8.735505 8.028477 6.704218 35 H 8.162271 9.020941 8.932702 7.958720 6.975394 36 H 6.258320 7.315371 7.290560 6.190821 4.903137 37 H 2.915104 4.250976 5.292177 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624821 9.730533 9.738331 8.632226 7.368967 43 H 8.453577 9.654851 9.879098 8.944815 7.635875 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464212 4.163291 0.000000 34 H 10.127864 5.620326 6.061123 0.000000 35 H 10.054901 8.139824 6.990080 4.186910 0.000000 36 H 8.604302 6.918892 4.896914 3.974031 5.129430 37 H 6.632314 9.730595 9.760246 5.052151 7.595443 38 H 4.580447 11.775507 11.294093 6.874497 8.503286 39 H 2.671844 14.059698 13.176107 9.046105 9.917011 40 H 2.673134 13.268601 11.201465 8.646803 8.143592 41 H 4.596565 10.791827 8.889431 6.311329 6.326970 42 H 11.039579 5.196829 2.577239 4.782185 6.219360 43 H 11.231938 4.791806 3.555727 4.773909 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622513 2.247656 0.000000 39 H 8.319432 4.699712 2.453089 0.000000 40 H 6.500060 6.336050 4.949236 4.294402 0.000000 41 H 4.083722 4.785590 4.287524 4.948721 2.478523 42 H 2.503745 7.484764 8.875054 10.707108 8.879279 43 H 3.185549 6.905736 8.517577 10.538195 9.360246 41 42 43 41 H 0.000000 42 H 6.531226 0.000000 43 H 6.982734 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987008958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000085 0.000060 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000843 0.000000198 -0.000000325 2 9 0.000000394 0.000001512 -0.000000248 3 9 0.000000900 -0.000000271 0.000000377 4 8 -0.000000457 -0.000000058 0.000000068 5 1 -0.000000495 -0.000000168 -0.000000282 6 7 0.000000501 -0.000000522 0.000000351 7 7 -0.000000283 -0.000000384 0.000000105 8 7 0.000000109 -0.000000689 0.000000046 9 7 -0.000000179 -0.000000097 -0.000000018 10 7 -0.000000128 0.000000021 -0.000000071 11 6 0.000000048 -0.000000176 0.000000064 12 6 0.000000576 -0.000000650 0.000000262 13 6 0.000000167 -0.000000679 0.000000299 14 6 -0.000000085 -0.000000608 0.000000110 15 6 0.000000348 0.000000431 0.000000254 16 6 0.000000221 0.000000565 -0.000000123 17 6 0.000000493 0.000001018 -0.000000109 18 6 0.000001010 0.000001028 0.000000003 19 6 0.000001190 0.000000318 0.000000292 20 6 0.000000924 0.000000185 0.000000109 21 6 0.000000099 -0.000000144 -0.000000073 22 6 -0.000000285 -0.000000134 -0.000000055 23 6 -0.000000871 0.000000162 -0.000000215 24 6 -0.000000559 0.000000040 -0.000000206 25 6 -0.000000445 0.000000010 -0.000000146 26 6 -0.000000785 0.000000181 -0.000000243 27 6 -0.000000706 0.000000005 -0.000000362 28 6 -0.000000244 0.000000056 -0.000000165 29 6 0.000000123 -0.000000114 -0.000000073 30 6 0.000000009 -0.000000068 0.000000021 31 6 -0.000000245 0.000000052 0.000000155 32 1 -0.000000201 -0.000000155 -0.000000008 33 1 0.000000858 -0.000000885 0.000000433 34 1 -0.000000216 0.000000699 -0.000000218 35 1 0.000001180 0.000001223 0.000000058 36 1 0.000000310 -0.000000518 0.000000232 37 1 -0.000001219 0.000000328 -0.000000445 38 1 -0.000001133 0.000000297 -0.000000409 39 1 -0.000001023 0.000000272 -0.000000343 40 1 0.000000440 -0.000000197 0.000000206 41 1 0.000000282 -0.000000222 0.000000163 42 1 0.000000422 -0.000000872 0.000000322 43 1 -0.000000201 -0.000000989 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= -4.87D-11 DEPred=-4.25D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00093 0.00281 0.00314 0.00688 0.01071 Eigenvalues --- 0.01313 0.01498 0.01595 0.01666 0.01817 Eigenvalues --- 0.01902 0.01908 0.01996 0.02099 0.02110 Eigenvalues --- 0.02123 0.02170 0.02174 0.02208 0.02216 Eigenvalues --- 0.02233 0.02238 0.02250 0.02322 0.02412 Eigenvalues --- 0.02513 0.02552 0.02583 0.02608 0.02735 Eigenvalues --- 0.02885 0.03911 0.04638 0.05204 0.05722 Eigenvalues --- 0.05875 0.05900 0.06585 0.06751 0.07475 Eigenvalues --- 0.08317 0.08634 0.09246 0.10512 0.12279 Eigenvalues --- 0.13119 0.13987 0.15780 0.15861 0.15992 Eigenvalues --- 0.16000 0.16002 0.16007 0.16030 0.16112 Eigenvalues --- 0.16696 0.17829 0.18931 0.19769 0.21020 Eigenvalues --- 0.21984 0.22535 0.22733 0.22922 0.23879 Eigenvalues --- 0.23917 0.24328 0.24374 0.24578 0.24997 Eigenvalues --- 0.25203 0.25799 0.25971 0.26921 0.28056 Eigenvalues --- 0.29004 0.29747 0.30870 0.31765 0.32601 Eigenvalues --- 0.33186 0.34175 0.34364 0.35012 0.35068 Eigenvalues --- 0.35314 0.35360 0.35406 0.35465 0.35485 Eigenvalues --- 0.35491 0.35608 0.35716 0.35757 0.35897 Eigenvalues --- 0.36008 0.36326 0.36690 0.40976 0.42263 Eigenvalues --- 0.42744 0.43351 0.45022 0.46067 0.46299 Eigenvalues --- 0.46866 0.48214 0.48527 0.49528 0.49799 Eigenvalues --- 0.50127 0.51562 0.51633 0.52638 0.53785 Eigenvalues --- 0.54653 0.56282 0.57539 0.59055 0.60633 Eigenvalues --- 0.64874 0.67652 1.30708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.27000892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82366 0.17634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.303609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683774 5.295344 7.292390 2 9 0 -1.137266 7.903249 3.757340 3 9 0 3.818429 9.714444 3.897108 4 8 0 3.133877 5.686788 4.876768 5 1 0 3.390464 5.429204 3.965282 6 7 0 5.357702 7.367976 0.980741 7 7 0 4.538687 5.974604 2.543791 8 7 0 5.011179 7.105359 3.122091 9 7 0 2.005101 7.550190 8.468286 10 7 0 -0.404166 9.354714 15.459125 11 6 0 4.766619 6.183700 1.261118 12 6 0 5.489153 7.921439 2.171404 13 6 0 4.924871 7.275114 4.562739 14 6 0 3.516373 7.001186 5.052425 15 6 0 2.372893 8.051383 4.906468 16 6 0 1.033184 7.531593 4.539909 17 6 0 0.076966 8.365127 4.097094 18 6 0 0.271832 9.797719 4.214298 19 6 0 1.548546 10.216207 4.189065 20 6 0 2.585754 9.405058 4.366241 21 6 0 3.014534 7.630059 6.283710 22 6 0 2.263967 6.939210 7.351956 23 6 0 1.049644 5.495459 8.874060 24 6 0 1.314168 6.747660 9.348834 25 6 0 0.937960 7.291318 10.666855 26 6 0 0.268590 6.512035 11.616499 27 6 0 -0.078817 7.037740 12.848017 28 6 0 0.241596 8.363921 13.153337 29 6 0 0.910879 9.151717 12.213474 30 6 0 1.253489 8.616091 10.983783 31 6 0 -0.115848 8.912708 14.429325 32 1 0 4.496780 5.456335 0.509065 33 1 0 5.909617 8.892053 2.388616 34 1 0 0.829917 6.474729 4.644888 35 1 0 -0.578273 10.414990 4.498051 36 1 0 3.615475 8.436285 6.690829 37 1 0 0.527504 4.685059 9.359742 38 1 0 0.014641 5.481163 11.398159 39 1 0 -0.597139 6.426418 13.577577 40 1 0 1.158950 10.179847 12.450715 41 1 0 1.771774 9.219597 10.249478 42 1 0 5.255212 8.280379 4.805176 43 1 0 5.586407 6.550826 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083829 4.047279 4.790701 4.066491 7 N 5.582214 6.116275 4.041861 2.738450 1.906965 8 N 5.633753 6.232459 2.971637 2.935217 2.479352 9 N 2.563262 5.673811 5.372879 4.200643 5.166706 10 N 9.355936 11.814227 12.314218 11.745540 12.724672 11 C 6.831497 6.636553 4.507067 3.998211 3.126591 12 C 6.899405 6.813586 2.997372 4.226107 3.719373 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210452 17 C 4.713313 1.342805 3.982360 4.138369 4.429027 18 C 5.633792 2.404867 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875393 23 C 1.715764 6.063072 7.087740 4.512092 5.438743 24 C 2.544561 6.213671 6.692865 4.943295 5.918780 25 C 3.990885 7.240332 7.745845 6.397005 7.375182 26 C 4.709671 8.104214 9.079966 7.369863 8.334250 27 C 6.083392 9.192922 10.122847 8.699844 9.670898 28 C 6.771022 9.507799 10.014760 9.167002 10.146343 29 C 6.299686 8.789754 8.827936 8.412771 9.382863 30 C 4.983863 7.644955 7.616184 7.029389 7.998892 31 C 8.201208 10.768174 11.271597 10.593329 11.572606 32 H 7.345231 6.948464 5.483657 4.581206 3.629065 33 H 7.405476 7.246358 2.706463 4.916234 4.563259 34 H 3.021472 2.588092 4.470585 2.445987 2.848049 35 H 6.255875 2.677680 4.492537 6.023237 6.394746 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446089 6.671965 8.121901 5.281449 6.152275 38 H 4.435974 8.097870 9.415690 7.231905 8.163733 39 H 6.781259 9.945342 11.136420 9.495874 10.454264 40 H 7.123351 9.275250 8.969594 9.025109 9.977516 41 H 4.914456 7.234856 6.692255 6.572829 7.515208 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235968 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606472 13 C 3.609248 2.432409 1.453180 4.884058 12.306690 14 C 4.483708 2.896936 2.443663 3.775375 11.367019 15 C 4.978701 3.819151 3.322577 3.615662 10.989509 16 C 5.603205 4.324032 4.244565 4.046865 11.163290 17 C 6.212257 5.294743 5.184988 4.846560 11.415189 18 C 6.498124 5.967651 5.559059 5.113905 11.273836 19 C 5.737197 5.444177 4.775524 5.062393 11.470375 20 C 4.826490 4.347791 3.566400 4.539215 11.488875 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387464 26 C 11.821634 10.041742 9.746751 3.742256 4.826925 27 C 13.057451 11.341458 10.977535 4.877228 3.506010 28 C 13.241546 11.693429 11.178497 5.071667 2.591397 29 C 12.211890 10.805452 10.181026 4.217659 3.507820 30 C 10.884081 9.434164 8.843572 2.833513 4.829293 31 C 14.601724 13.098208 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522952 34 H 5.892767 4.291819 4.494392 4.141985 11.258996 35 H 7.542650 7.051201 6.639947 5.535672 11.013612 36 H 6.064795 4.910205 4.056507 2.556917 9.689378 37 H 10.036759 8.013096 8.054160 3.344692 7.737969 38 H 11.858792 9.955416 9.802893 4.102067 5.627721 39 H 13.965205 12.178887 11.884082 5.842891 3.486026 40 H 12.533812 11.280684 10.550610 4.846732 3.489228 41 H 10.109247 8.807008 8.109464 2.452347 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111539 43 H 4.152064 2.772482 2.082459 5.053929 12.336903 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900196 2.590412 1.483027 17 C 5.898663 5.761675 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867052 2.425010 20 C 4.977459 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294865 10.883497 8.486387 7.339920 7.198764 27 C 12.588242 12.073660 9.681894 8.584752 8.372966 28 C 12.909456 12.179306 9.844640 8.843415 8.523553 29 C 11.984571 11.104835 8.841240 7.917955 7.532633 30 C 10.620208 9.802113 7.517119 6.550540 6.205298 31 C 14.306908 13.515002 11.200004 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199252 5.469879 4.173249 2.767722 2.221494 35 H 7.546484 6.960225 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263030 9.314737 7.004032 5.731559 5.879563 38 H 11.217595 11.002647 8.605323 7.405466 7.369493 39 H 13.435921 13.014562 10.605668 9.483120 9.308584 40 H 12.417388 11.380479 9.210852 8.390234 7.932192 41 H 9.948687 8.986624 6.786902 5.913910 5.502166 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161577 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132395 6.712387 6.954226 7.133691 6.846960 26 C 7.190426 7.746749 8.098661 8.397973 8.142793 27 C 8.396731 8.852394 9.070917 9.366344 9.200253 28 C 8.689679 9.057740 9.053348 9.246472 9.153803 29 C 7.843683 8.196936 8.050622 8.119784 8.027980 30 C 6.538210 6.990972 6.941601 6.986818 6.796269 31 C 10.051284 10.348528 10.260620 10.456206 10.431046 32 H 5.705340 6.392947 7.101166 6.700065 5.841425 33 H 5.500774 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720764 37 H 5.620433 6.437496 7.258117 7.640159 7.172855 38 H 7.230303 7.850266 8.384906 8.760395 8.453132 39 H 9.249801 9.700133 9.989584 10.349426 10.190772 40 H 8.343256 8.616663 8.292862 8.270910 8.245895 41 H 5.999505 6.438504 6.245595 6.145866 5.942175 42 H 4.296111 5.227121 5.242665 4.226866 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280782 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965313 3.098461 4.346624 4.736675 6.078040 35 H 4.883921 5.320165 6.782429 6.368731 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728096 2.737246 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670399 2.141893 42 H 2.762176 4.151189 6.480617 6.206922 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787014 11.411518 33 H 11.074272 12.194215 12.177216 11.026452 9.779191 34 H 6.994272 8.272490 8.735495 8.028469 6.704210 35 H 8.162263 9.020931 8.932696 7.958718 6.975394 36 H 6.258323 7.315373 7.290563 6.190823 4.903139 37 H 2.915103 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624822 9.730534 9.738332 8.632227 7.368967 43 H 8.453580 9.654855 9.879102 8.944817 7.635876 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127854 5.620324 6.061153 0.000000 35 H 10.054894 8.139806 6.990120 4.186910 0.000000 36 H 8.604306 6.918888 4.896922 3.974029 5.129432 37 H 6.632314 9.730597 9.760253 5.052150 7.595452 38 H 4.580447 11.775507 11.294103 6.874483 8.503275 39 H 2.671845 14.059698 13.176118 9.046091 9.916999 40 H 2.673134 13.268598 11.201477 8.646796 8.143592 41 H 4.596566 10.791824 8.889442 6.311325 6.326974 42 H 11.039581 5.196828 2.577238 4.782186 6.219360 43 H 11.231942 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622515 2.247655 0.000000 39 H 8.319434 4.699711 2.453089 0.000000 40 H 6.500062 6.336050 4.949236 4.294403 0.000000 41 H 4.083724 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484759 8.875055 10.707110 8.879279 43 H 3.185548 6.905730 8.517581 10.538200 9.360248 41 42 43 41 H 0.000000 42 H 6.531225 0.000000 43 H 6.982734 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987152925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000018 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3213 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2104 372. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000875 0.000000134 -0.000000289 2 9 0.000000456 0.000001521 -0.000000255 3 9 0.000001136 -0.000000241 0.000000369 4 8 -0.000000517 -0.000000091 -0.000000023 5 1 -0.000000460 -0.000000132 -0.000000203 6 7 0.000000291 -0.000000496 0.000000369 7 7 -0.000000041 -0.000000552 0.000000019 8 7 0.000000133 -0.000000517 0.000000363 9 7 -0.000000073 -0.000000118 0.000000008 10 7 -0.000000173 0.000000086 0.000000134 11 6 0.000000073 -0.000000253 0.000000015 12 6 0.000000512 -0.000000670 0.000000099 13 6 0.000000088 -0.000000775 0.000000207 14 6 -0.000000026 -0.000000248 -0.000000020 15 6 0.000000336 0.000000065 0.000000003 16 6 0.000000220 0.000000630 -0.000000073 17 6 0.000000428 0.000001044 -0.000000131 18 6 0.000001034 0.000000924 0.000000085 19 6 0.000001163 0.000000468 0.000000242 20 6 0.000000718 0.000000136 0.000000253 21 6 0.000000019 -0.000000227 0.000000069 22 6 -0.000000237 -0.000000090 -0.000000037 23 6 -0.000000972 0.000000148 -0.000000360 24 6 -0.000000476 0.000000038 -0.000000156 25 6 -0.000000438 0.000000017 -0.000000143 26 6 -0.000000825 0.000000171 -0.000000186 27 6 -0.000000659 0.000000323 -0.000000218 28 6 -0.000000285 0.000000066 -0.000000030 29 6 -0.000000016 -0.000000236 0.000000149 30 6 -0.000000010 0.000000003 0.000000096 31 6 -0.000000081 -0.000000177 -0.000000476 32 1 -0.000000158 -0.000000149 0.000000017 33 1 0.000000815 -0.000000807 0.000000474 34 1 -0.000000192 0.000000719 -0.000000232 35 1 0.000001204 0.000001209 0.000000052 36 1 0.000000315 -0.000000470 0.000000224 37 1 -0.000001257 0.000000335 -0.000000448 38 1 -0.000001108 0.000000271 -0.000000403 39 1 -0.000000950 0.000000268 -0.000000384 40 1 0.000000403 -0.000000244 0.000000153 41 1 0.000000255 -0.000000206 0.000000116 42 1 0.000000430 -0.000000859 0.000000341 43 1 -0.000000200 -0.000001017 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000062 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= -4.59D-11 DEPred=-8.30D-12 R= 5.53D+00 Trust test= 5.53D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00114 0.00314 0.00414 0.00650 0.01069 Eigenvalues --- 0.01299 0.01499 0.01599 0.01638 0.01817 Eigenvalues --- 0.01902 0.01909 0.01995 0.02098 0.02113 Eigenvalues --- 0.02123 0.02167 0.02172 0.02200 0.02214 Eigenvalues --- 0.02226 0.02234 0.02249 0.02311 0.02403 Eigenvalues --- 0.02514 0.02553 0.02581 0.02612 0.02730 Eigenvalues --- 0.02897 0.03883 0.04639 0.05194 0.05716 Eigenvalues --- 0.05876 0.05892 0.06562 0.06728 0.07477 Eigenvalues --- 0.08264 0.08448 0.09242 0.10387 0.12176 Eigenvalues --- 0.13084 0.13861 0.15645 0.15848 0.15992 Eigenvalues --- 0.16000 0.16002 0.16008 0.16034 0.16108 Eigenvalues --- 0.16598 0.17832 0.18922 0.19763 0.21012 Eigenvalues --- 0.21916 0.22467 0.22777 0.22893 0.23841 Eigenvalues --- 0.23898 0.24277 0.24351 0.24560 0.24999 Eigenvalues --- 0.25208 0.25795 0.25975 0.26952 0.27971 Eigenvalues --- 0.29026 0.29718 0.30742 0.31767 0.32575 Eigenvalues --- 0.33143 0.34213 0.34365 0.35004 0.35065 Eigenvalues --- 0.35310 0.35361 0.35407 0.35466 0.35481 Eigenvalues --- 0.35498 0.35598 0.35681 0.35738 0.35893 Eigenvalues --- 0.36009 0.36328 0.36639 0.41054 0.41798 Eigenvalues --- 0.42657 0.42794 0.44681 0.46065 0.46299 Eigenvalues --- 0.46879 0.48296 0.48526 0.49113 0.49763 Eigenvalues --- 0.50129 0.51554 0.51563 0.52609 0.53557 Eigenvalues --- 0.54608 0.56268 0.57107 0.59042 0.60340 Eigenvalues --- 0.64868 0.67463 1.31639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.27960470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13886218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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-0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.155897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683741 5.295351 7.292377 2 9 0 -1.137257 7.903294 3.757326 3 9 0 3.818454 9.714444 3.897123 4 8 0 3.133860 5.686788 4.876761 5 1 0 3.390456 5.429201 3.965279 6 7 0 5.357693 7.367965 0.980744 7 7 0 4.538701 5.974583 2.543798 8 7 0 5.011182 7.105343 3.122095 9 7 0 2.005099 7.550185 8.468286 10 7 0 -0.404160 9.354707 15.459129 11 6 0 4.766625 6.183682 1.261124 12 6 0 5.489141 7.921430 2.171406 13 6 0 4.924870 7.275098 4.562743 14 6 0 3.516368 7.001182 5.052424 15 6 0 2.372898 8.051391 4.906468 16 6 0 1.033186 7.531615 4.539902 17 6 0 0.076978 8.365159 4.097086 18 6 0 0.271856 9.797749 4.214297 19 6 0 1.548575 10.216225 4.189072 20 6 0 2.585774 9.405066 4.366249 21 6 0 3.014532 7.630055 6.283711 22 6 0 2.263956 6.939209 7.351953 23 6 0 1.049614 5.495466 8.874048 24 6 0 1.314157 6.747660 9.348830 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268661 6.512006 11.616530 27 6 0 -0.078744 7.037710 12.848049 28 6 0 0.241598 8.363915 13.153339 29 6 0 0.910808 9.151736 12.213445 30 6 0 1.253417 8.616111 10.983754 31 6 0 -0.115844 8.912702 14.429328 32 1 0 4.496792 5.456313 0.509071 33 1 0 5.909595 8.892048 2.388617 34 1 0 0.829909 6.474753 4.644877 35 1 0 -0.578245 10.415027 4.498049 36 1 0 3.615480 8.436273 6.690834 37 1 0 0.527456 4.685072 9.359724 38 1 0 0.014774 5.481114 11.398216 39 1 0 -0.597007 6.426369 13.577634 40 1 0 1.158825 10.179885 12.450663 41 1 0 1.771648 9.219636 10.249426 42 1 0 5.255220 8.280360 4.805183 43 1 0 5.586399 6.550804 5.045178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844516 4.940494 4.201234 0.000000 5 H 3.741708 5.163775 4.307103 0.981322 0.000000 6 N 7.591466 7.083810 4.047281 4.790692 4.066481 7 N 5.582218 6.116296 4.041881 2.738452 1.906965 8 N 5.633754 6.232459 2.971645 2.935215 2.479347 9 N 2.563262 5.673821 5.372877 4.200643 5.166708 10 N 9.355936 11.814238 12.314213 11.745541 12.724673 11 C 6.831495 6.636559 4.507083 3.998207 3.126585 12 C 6.899399 6.813562 2.997365 4.226099 3.719363 13 C 4.677095 6.147579 2.760002 2.414343 2.473606 14 C 3.359430 4.913992 2.964417 1.380145 1.915428 15 C 3.709886 3.696438 2.423665 2.484208 2.965998 16 C 3.605581 2.336963 3.596613 2.815971 3.210461 17 C 4.713310 1.342804 3.982361 4.138369 4.429036 18 C 5.633789 2.404866 3.561727 5.052715 5.373257 19 C 5.819259 3.570679 2.342941 4.847870 5.134025 20 C 5.125003 4.060427 1.354730 3.792969 4.076248 21 C 2.870411 4.867714 3.269062 2.402089 3.218727 22 C 1.744267 5.041732 4.696194 2.907209 3.875395 23 C 1.715764 6.063076 7.087738 4.512094 5.438746 24 C 2.544561 6.213682 6.692863 4.943295 5.918782 25 C 3.990885 7.240346 7.745842 6.397005 7.375184 26 C 4.709671 8.104282 9.079971 7.369860 8.334250 27 C 6.083392 9.192983 10.122851 8.699842 9.670897 28 C 6.771022 9.507811 10.014757 9.167002 10.146345 29 C 6.299686 8.789718 8.827925 8.412774 9.382866 30 C 4.983863 7.644913 7.616173 7.029393 7.998896 31 C 8.201207 10.768185 11.271593 10.593329 11.572607 32 H 7.345230 6.948481 5.483677 4.581202 3.629061 33 H 7.405467 7.246318 2.706436 4.916224 4.563249 34 H 3.021469 2.588092 4.470586 2.445987 2.848058 35 H 6.255871 2.677679 4.492537 6.023237 6.394755 36 H 3.736156 5.610530 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281452 6.152279 38 H 4.435974 8.097983 9.415702 7.231900 8.163729 39 H 6.781259 9.945433 11.136428 9.495870 10.454262 40 H 7.123350 9.275180 8.969577 9.025113 9.977521 41 H 4.914456 7.234767 6.692234 6.572835 7.515214 42 H 5.277487 6.488755 2.223840 3.351403 3.508831 43 H 4.675126 6.978205 3.801614 2.605731 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205874 6.633342 6.149486 0.000000 10 N 15.708905 14.235972 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206044 14.606467 13 C 3.609249 2.432408 1.453180 4.884056 12.306688 14 C 4.483702 2.896943 2.443663 3.775375 11.367019 15 C 4.978692 3.819168 3.322579 3.615665 10.989510 16 C 5.603191 4.324051 4.244566 4.046871 11.163294 17 C 6.212241 5.294765 5.184989 4.846568 11.415196 18 C 6.498111 5.967674 5.559061 5.113912 11.273842 19 C 5.737189 5.444200 4.775529 5.062396 11.470377 20 C 4.826485 4.347812 3.566405 4.539216 11.488874 21 C 5.803494 4.364703 3.775943 2.407842 9.942343 22 C 7.095586 5.405860 5.046439 1.298653 8.870162 23 C 9.185317 7.243988 7.167335 2.302057 7.769845 24 C 9.314495 7.569927 7.250390 1.377245 6.861855 25 C 10.647097 8.982382 8.576079 2.457541 5.387463 26 C 11.821626 10.041740 9.746742 3.742255 4.826925 27 C 13.057443 11.341456 10.977526 4.877228 3.506011 28 C 13.241541 11.693433 11.178496 5.071667 2.591397 29 C 12.211887 10.805461 10.181033 4.217660 3.507820 30 C 10.884078 9.434173 8.843579 2.833514 4.829292 31 C 14.601719 13.098212 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208672 33 H 2.146982 3.227234 2.130130 7.349018 14.522942 34 H 5.892752 4.291834 4.494391 4.141991 11.259001 35 H 7.542637 7.051225 6.639950 5.535681 11.013621 36 H 6.064793 4.910210 4.056508 2.556915 9.689377 37 H 10.036752 8.013100 8.054161 3.344692 7.737967 38 H 11.858781 9.955408 9.802876 4.102065 5.627721 39 H 13.965196 12.178882 11.884069 5.842889 3.486026 40 H 12.533811 11.280696 10.550622 4.846733 3.489227 41 H 10.109246 8.807023 8.109479 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111538 43 H 4.152069 2.772473 2.082459 5.053924 12.336898 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610950 1.516145 0.000000 15 C 4.744133 4.148304 2.689487 1.559412 0.000000 16 C 5.148386 5.061351 3.900197 2.590412 1.483027 17 C 5.898671 5.761654 4.990705 3.821323 2.454547 18 C 6.479635 5.908811 5.304312 4.364642 2.818377 19 C 5.932127 4.986495 4.493243 3.867052 2.425010 20 C 4.977472 3.930401 3.169660 2.667490 1.472953 21 C 5.512550 4.808289 2.595596 1.470846 1.576710 22 C 6.628150 6.180991 3.869493 2.619200 2.688719 23 C 8.499790 8.397626 6.063997 4.791333 4.901584 24 C 8.811844 8.385919 6.018477 4.834574 4.749234 25 C 10.215347 9.658311 7.290810 6.184998 5.984882 26 C 11.294862 10.883485 8.486372 7.339917 7.198781 27 C 12.588240 12.073649 9.681880 8.584750 8.372980 28 C 12.909456 12.179300 9.844638 8.843415 8.523555 29 C 11.984574 11.104834 8.841251 7.917957 7.532621 30 C 10.620211 9.802113 7.517132 6.550543 6.205284 31 C 14.306909 13.514996 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463573 4.897949 5.530141 33 H 3.148471 1.079844 2.882887 4.049541 4.422048 34 H 5.199254 5.469861 4.173249 2.767722 2.221494 35 H 7.546495 6.960206 6.336214 5.359806 3.803002 36 H 5.990080 4.919441 2.755286 2.180298 2.208190 37 H 9.263029 9.314733 7.004035 5.731561 5.879561 38 H 11.217590 11.002629 8.605295 7.405460 7.369522 39 H 13.435917 13.014548 10.605647 9.483115 9.308607 40 H 12.417393 11.380483 9.210872 8.390238 7.932171 41 H 9.948692 8.986629 6.786929 5.913917 5.502135 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185379 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126239 4.172573 4.688773 4.610252 3.885673 23 C 4.788632 5.656901 6.389665 6.669597 6.161576 24 C 4.880504 5.632737 6.062414 6.221655 5.788345 25 C 6.132402 6.712397 6.954235 7.133695 6.846961 26 C 7.190463 7.746802 8.098714 8.398008 8.142812 27 C 8.396763 8.852441 9.070964 9.366376 9.200270 28 C 8.689685 9.057748 9.053356 9.246476 9.153803 29 C 7.843662 8.196905 8.050588 8.119756 8.027963 30 C 6.538185 6.990936 6.941561 6.986786 6.796249 31 C 10.051289 10.348536 10.260627 10.456208 10.431046 32 H 5.705352 6.392965 7.101187 6.700087 5.841443 33 H 5.500744 6.100484 5.994790 4.900366 3.901538 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701234 2.720763 37 H 5.620431 6.437494 7.258113 7.640155 7.172852 38 H 7.230365 7.850355 8.384993 8.760455 8.453165 39 H 9.249849 9.700204 9.989655 10.349475 10.190798 40 H 8.343216 8.616604 8.292796 8.270859 8.245865 41 H 5.999450 6.438425 6.245508 6.145798 5.942135 42 H 4.296110 5.227119 5.242664 4.226864 2.929772 43 H 4.684981 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345763 7.349120 9.047509 9.483569 10.918475 33 H 5.014556 6.460571 8.787321 8.611679 9.788194 34 H 2.965313 3.098463 4.346627 4.736681 6.078047 35 H 4.883922 5.320168 6.782431 6.368740 7.078884 36 H 1.084839 2.122475 4.471962 3.900313 4.928367 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206921 7.346847 43 H 3.051761 4.063336 6.029628 6.067308 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654242 12.787017 11.411520 33 H 11.074255 12.194199 12.177207 11.026448 9.779188 34 H 6.994307 8.272521 8.735500 8.028450 6.704188 35 H 8.162328 9.020990 8.932706 7.958676 6.975346 36 H 6.258313 7.315365 7.290561 6.190830 4.903147 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624806 9.730521 9.738331 8.632239 7.368982 43 H 8.453550 9.654829 9.879097 8.944834 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464214 4.163290 0.000000 34 H 10.127859 5.620333 6.061126 0.000000 35 H 10.054904 8.139827 6.990081 4.186910 0.000000 36 H 8.604304 6.918892 4.896914 3.974030 5.129434 37 H 6.632312 9.730596 9.760246 5.052150 7.595448 38 H 4.580447 11.775507 11.294081 6.874543 8.503380 39 H 2.671844 14.059699 13.176098 9.046136 9.917087 40 H 2.673134 13.268601 11.201478 8.646762 8.143511 41 H 4.596565 10.791827 8.889446 6.311278 6.326871 42 H 11.039581 5.196829 2.577239 4.782185 6.219360 43 H 11.231937 4.791807 3.555727 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500074 6.336047 4.949236 4.294402 0.000000 41 H 4.083742 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484763 8.875028 10.707088 8.879302 43 H 3.185545 6.905734 8.517531 10.538160 9.360281 41 42 43 41 H 0.000000 42 H 6.531255 0.000000 43 H 6.982778 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985586202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000070 0.000052 -0.000035 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3122 2939. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000872 0.000000086 -0.000000274 2 9 0.000000292 0.000001417 -0.000000279 3 9 0.000000887 -0.000000294 0.000000387 4 8 -0.000000446 -0.000000221 -0.000000305 5 1 -0.000000553 -0.000000047 0.000000097 6 7 0.000000546 -0.000000518 0.000000110 7 7 -0.000000256 -0.000000288 -0.000000002 8 7 0.000000116 -0.000000616 0.000000144 9 7 -0.000000207 -0.000000094 -0.000000005 10 7 -0.000000084 -0.000000084 -0.000000201 11 6 -0.000000068 -0.000000415 0.000000158 12 6 0.000000566 -0.000000694 0.000000505 13 6 0.000000103 -0.000000712 0.000000241 14 6 -0.000000021 -0.000000154 0.000000067 15 6 0.000000327 0.000000060 -0.000000069 16 6 0.000000165 0.000000714 -0.000000102 17 6 0.000000605 0.000001047 -0.000000062 18 6 0.000001004 0.000000861 0.000000080 19 6 0.000001181 0.000000655 0.000000127 20 6 0.000001001 0.000000083 0.000000301 21 6 0.000000081 -0.000000292 0.000000167 22 6 -0.000000231 -0.000000079 -0.000000079 23 6 -0.000000841 0.000000245 -0.000000340 24 6 -0.000000508 0.000000041 -0.000000138 25 6 -0.000000424 0.000000088 -0.000000127 26 6 -0.000000735 0.000000168 -0.000000377 27 6 -0.000000755 0.000000176 -0.000000194 28 6 -0.000000291 -0.000000061 -0.000000088 29 6 0.000000122 -0.000000008 0.000000081 30 6 -0.000000028 -0.000000239 -0.000000041 31 6 -0.000000260 0.000000159 0.000000147 32 1 -0.000000197 -0.000000137 -0.000000042 33 1 0.000000853 -0.000000826 0.000000482 34 1 -0.000000187 0.000000682 -0.000000250 35 1 0.000001206 0.000001231 0.000000075 36 1 0.000000329 -0.000000469 0.000000207 37 1 -0.000001233 0.000000294 -0.000000456 38 1 -0.000001142 0.000000280 -0.000000406 39 1 -0.000000996 0.000000272 -0.000000362 40 1 0.000000421 -0.000000235 0.000000186 41 1 0.000000292 -0.000000201 0.000000133 42 1 0.000000420 -0.000000862 0.000000353 43 1 -0.000000185 -0.000001012 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000486 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 0.000000040 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= -3.09D-11 DEPred=-3.16D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00112 0.00283 0.00314 0.00662 0.01074 Eigenvalues --- 0.01300 0.01500 0.01592 0.01641 0.01817 Eigenvalues --- 0.01903 0.01909 0.02006 0.02100 0.02111 Eigenvalues --- 0.02123 0.02168 0.02173 0.02207 0.02214 Eigenvalues --- 0.02231 0.02235 0.02250 0.02317 0.02407 Eigenvalues --- 0.02510 0.02553 0.02572 0.02608 0.02733 Eigenvalues --- 0.02902 0.03896 0.04630 0.05274 0.05723 Eigenvalues --- 0.05865 0.05894 0.06569 0.06748 0.07481 Eigenvalues --- 0.08300 0.08532 0.09256 0.10484 0.12137 Eigenvalues --- 0.13135 0.14497 0.15689 0.15857 0.15991 Eigenvalues --- 0.16001 0.16002 0.16007 0.16033 0.16127 Eigenvalues --- 0.16656 0.17826 0.18910 0.19751 0.21002 Eigenvalues --- 0.21937 0.22482 0.22768 0.22914 0.23861 Eigenvalues --- 0.23923 0.24312 0.24365 0.24577 0.24998 Eigenvalues --- 0.25209 0.25871 0.26165 0.26952 0.28023 Eigenvalues --- 0.29103 0.29713 0.30886 0.31790 0.32628 Eigenvalues --- 0.33151 0.34245 0.34373 0.35005 0.35072 Eigenvalues --- 0.35315 0.35361 0.35414 0.35468 0.35491 Eigenvalues --- 0.35510 0.35626 0.35693 0.35739 0.35896 Eigenvalues --- 0.36011 0.36336 0.36682 0.41041 0.41833 Eigenvalues --- 0.42745 0.43138 0.44651 0.46069 0.46326 Eigenvalues --- 0.46912 0.48396 0.48587 0.49282 0.49864 Eigenvalues --- 0.50314 0.51569 0.51591 0.52607 0.53650 Eigenvalues --- 0.54628 0.56300 0.57305 0.59044 0.60376 Eigenvalues --- 0.64871 0.67493 1.31320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.96824496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79359 0.20641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13819 D93 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.174160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295347 7.292381 2 9 0 -1.137259 7.903290 3.757336 3 9 0 3.818452 9.714441 3.897121 4 8 0 3.133863 5.686787 4.876762 5 1 0 3.390452 5.429202 3.965277 6 7 0 5.357697 7.367967 0.980742 7 7 0 4.538686 5.974592 2.543791 8 7 0 5.011179 7.105346 3.122092 9 7 0 2.005102 7.550185 8.468287 10 7 0 -0.404171 9.354712 15.459123 11 6 0 4.766615 6.183691 1.261118 12 6 0 5.489150 7.921428 2.171405 13 6 0 4.924871 7.275098 4.562740 14 6 0 3.516370 7.001181 5.052424 15 6 0 2.372900 8.051389 4.906470 16 6 0 1.033186 7.531611 4.539907 17 6 0 0.076977 8.365155 4.097093 18 6 0 0.271855 9.797745 4.214303 19 6 0 1.548573 10.216222 4.189075 20 6 0 2.585774 9.405064 4.366249 21 6 0 3.014536 7.630054 6.283711 22 6 0 2.263961 6.939207 7.351955 23 6 0 1.049623 5.495463 8.874052 24 6 0 1.314162 6.747659 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268656 6.512009 11.616527 27 6 0 -0.078752 7.037714 12.848044 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910810 9.151736 12.213445 30 6 0 1.253422 8.616110 10.983755 31 6 0 -0.115852 8.912706 14.429323 32 1 0 4.496775 5.456326 0.509063 33 1 0 5.909615 8.892042 2.388619 34 1 0 0.829910 6.474749 4.644882 35 1 0 -0.578245 10.415023 4.498057 36 1 0 3.615484 8.436273 6.690833 37 1 0 0.527469 4.685068 9.359729 38 1 0 0.014766 5.481118 11.398212 39 1 0 -0.597021 6.426374 13.577628 40 1 0 1.158829 10.179884 12.450664 41 1 0 1.771657 9.219633 10.249429 42 1 0 5.255221 8.280359 4.805181 43 1 0 5.586401 6.550803 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163769 4.307099 0.981322 0.000000 6 N 7.591470 7.083819 4.047281 4.790697 4.066487 7 N 5.582216 6.116283 4.041870 2.738451 1.906965 8 N 5.633754 6.232458 2.971641 2.935216 2.479350 9 N 2.563262 5.673815 5.372877 4.200643 5.166707 10 N 9.355936 11.814224 12.314214 11.745541 12.724672 11 C 6.831496 6.636554 4.507075 3.998209 3.126588 12 C 6.899402 6.813575 2.997369 4.226104 3.719368 13 C 4.677094 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965993 16 C 3.605583 2.336963 3.596613 2.815971 3.210455 17 C 4.713312 1.342805 3.982361 4.138369 4.429030 18 C 5.633791 2.404866 3.561727 5.052714 5.373251 19 C 5.819261 3.570679 2.342941 4.847870 5.134020 20 C 5.125004 4.060428 1.354730 3.792969 4.076244 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213676 6.692863 4.943295 5.918781 25 C 3.990885 7.240337 7.745843 6.397005 7.375183 26 C 4.709671 8.104267 9.079971 7.369860 8.334249 27 C 6.083392 9.192967 10.122851 8.699842 9.670897 28 C 6.771022 9.507799 10.014757 9.167002 10.146344 29 C 6.299686 8.789710 8.827926 8.412774 9.382865 30 C 4.983863 7.644907 7.616174 7.029393 7.998895 31 C 8.201207 10.768172 11.271594 10.593329 11.572607 32 H 7.345231 6.948470 5.483666 4.581204 3.629063 33 H 7.405472 7.246340 2.706452 4.916230 4.563255 34 H 3.021471 2.588092 4.470585 2.445987 2.848052 35 H 6.255873 2.677680 4.492537 6.023237 6.394749 36 H 3.736156 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281451 6.152277 38 H 4.435974 8.097967 9.415701 7.231900 8.163729 39 H 6.781259 9.945415 11.136427 9.495870 10.454261 40 H 7.123350 9.275174 8.969578 9.025113 9.977520 41 H 4.914456 7.234765 6.692236 6.572835 7.515213 42 H 5.277486 6.488756 2.223841 3.351403 3.508832 43 H 4.675125 6.978205 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633340 6.149486 0.000000 10 N 15.708909 14.235971 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606471 13 C 3.609249 2.432408 1.453180 4.884058 12.306691 14 C 4.483706 2.896939 2.443663 3.775375 11.367020 15 C 4.978697 3.819158 3.322577 3.615663 10.989507 16 C 5.603198 4.324039 4.244564 4.046867 11.163288 17 C 6.212249 5.294751 5.184988 4.846563 11.415185 18 C 6.498118 5.967659 5.559059 5.113907 11.273831 19 C 5.737193 5.444186 4.775525 5.062393 11.470371 20 C 4.826488 4.347799 3.566402 4.539215 11.488871 21 C 5.803497 4.364699 3.775942 2.407843 9.942343 22 C 7.095589 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250390 1.377245 6.861855 25 C 10.647100 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041739 9.746743 3.742255 4.826925 27 C 13.057447 11.341455 10.977528 4.877228 3.506010 28 C 13.241544 11.693431 11.178498 5.071667 2.591397 29 C 12.211890 10.805459 10.181034 4.217660 3.507820 30 C 10.884081 9.434171 8.843580 2.833514 4.829292 31 C 14.601723 13.098211 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349025 14.522949 34 H 5.892760 4.291824 4.494391 4.141988 11.258995 35 H 7.542643 7.051210 6.639948 5.535675 11.013607 36 H 6.064794 4.910207 4.056507 2.556917 9.689379 37 H 10.036756 8.013098 8.054161 3.344692 7.737967 38 H 11.858786 9.955407 9.802878 4.102065 5.627721 39 H 13.965200 12.178881 11.884071 5.842890 3.486026 40 H 12.533814 11.280694 10.550623 4.846733 3.489227 41 H 10.109249 8.807020 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152066 2.772478 2.082459 5.053928 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744129 4.148311 2.689486 1.559411 0.000000 16 C 5.148382 5.061360 3.900196 2.590412 1.483027 17 C 5.898665 5.761665 4.990704 3.821323 2.454547 18 C 6.479627 5.908821 5.304312 4.364642 2.818376 19 C 5.932119 4.986504 4.493242 3.867052 2.425010 20 C 4.977464 3.930408 3.169660 2.667490 1.472953 21 C 5.512549 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397629 6.063997 4.791332 4.901584 24 C 8.811844 8.385923 6.018478 4.834574 4.749233 25 C 10.215347 9.658315 7.290812 6.184999 5.984881 26 C 11.294863 10.883490 8.486375 7.339917 7.198778 27 C 12.588241 12.073654 9.681883 8.584750 8.372977 28 C 12.909456 12.179304 9.844641 8.843415 8.523553 29 C 11.984573 11.104838 8.841253 7.917958 7.532620 30 C 10.620210 9.802117 7.517133 6.550544 6.205283 31 C 14.306909 13.515001 11.200005 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530133 33 H 3.148471 1.079844 2.882886 4.049547 4.422061 34 H 5.199251 5.469870 4.173249 2.767722 2.221494 35 H 7.546488 6.960216 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217591 11.002634 8.605299 7.405460 7.369518 39 H 13.435918 13.014553 10.605651 9.483116 9.308603 40 H 12.417392 11.380486 9.210874 8.390239 7.932170 41 H 9.948691 8.986632 6.786929 5.913917 5.502136 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610251 3.885673 23 C 4.788631 5.656899 6.389664 6.669597 6.161576 24 C 4.880501 5.632733 6.062410 6.221653 5.788344 25 C 6.132397 6.712390 6.954229 7.133692 6.846959 26 C 7.190456 7.746792 8.098703 8.398002 8.142809 27 C 8.396755 8.852429 9.070953 9.366369 9.200266 28 C 8.689679 9.057739 9.053346 9.246470 9.153801 29 C 7.843658 8.196899 8.050581 8.119753 8.027962 30 C 6.538182 6.990931 6.941557 6.986784 6.796249 31 C 10.051282 10.348525 10.260616 10.456202 10.431043 32 H 5.705344 6.392954 7.101174 6.700073 5.841433 33 H 5.500760 6.100505 5.994811 4.900386 3.901555 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230356 7.850342 8.384981 8.760447 8.453161 39 H 9.249840 9.700190 9.989641 10.349466 10.190794 40 H 8.343214 8.616599 8.292791 8.270857 8.245864 41 H 5.999450 6.438424 6.245507 6.145799 5.942136 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014563 6.460577 8.787326 8.611685 9.788201 34 H 2.965313 3.098462 4.346626 4.736678 6.078043 35 H 4.883921 5.320166 6.782430 6.368734 7.078875 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206922 7.346848 43 H 3.051762 4.063337 6.029628 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074261 12.194206 12.177213 11.026455 9.779194 34 H 6.994300 8.272513 8.735495 8.028447 6.704186 35 H 8.162314 9.020975 8.932694 7.958668 6.975340 36 H 6.258315 7.315367 7.290563 6.190831 4.903147 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730524 9.738334 8.632241 7.368983 43 H 8.453557 9.654836 9.879103 8.944839 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127853 5.620327 6.061140 0.000000 35 H 10.054890 8.139814 6.990102 4.186910 0.000000 36 H 8.604306 6.918890 4.896919 3.974030 5.129433 37 H 6.632313 9.730596 9.760251 5.052149 7.595448 38 H 4.580447 11.775507 11.294087 6.874535 8.503365 39 H 2.671844 14.059699 13.176105 9.046128 9.917070 40 H 2.673134 13.268598 11.201484 8.646759 8.143505 41 H 4.596565 10.791824 8.889451 6.311278 6.326869 42 H 11.039584 5.196829 2.577239 4.782185 6.219360 43 H 11.231944 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500075 6.336047 4.949236 4.294403 0.000000 41 H 4.083742 4.785588 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875031 10.707092 8.879304 43 H 3.185548 6.905734 8.517538 10.538168 9.360285 41 42 43 41 H 0.000000 42 H 6.531255 0.000000 43 H 6.982780 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987495143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000014 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2853 2044. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000818 0.000000153 -0.000000287 2 9 0.000000426 0.000001499 -0.000000242 3 9 0.000001090 -0.000000246 0.000000344 4 8 -0.000000485 -0.000000128 -0.000000146 5 1 -0.000000515 -0.000000123 -0.000000091 6 7 0.000000460 -0.000000459 0.000000211 7 7 -0.000000159 -0.000000360 0.000000025 8 7 0.000000164 -0.000000587 0.000000161 9 7 -0.000000111 -0.000000138 -0.000000093 10 7 -0.000000141 0.000000026 0.000000008 11 6 -0.000000047 -0.000000401 0.000000141 12 6 0.000000536 -0.000000653 0.000000396 13 6 0.000000110 -0.000000735 0.000000180 14 6 -0.000000043 -0.000000285 0.000000078 15 6 0.000000342 0.000000075 0.000000066 16 6 0.000000150 0.000000652 -0.000000111 17 6 0.000000504 0.000001059 -0.000000124 18 6 0.000000993 0.000000915 0.000000090 19 6 0.000001076 0.000000563 0.000000211 20 6 0.000000834 0.000000071 0.000000254 21 6 0.000000051 -0.000000262 0.000000145 22 6 -0.000000267 -0.000000038 -0.000000060 23 6 -0.000000927 0.000000165 -0.000000334 24 6 -0.000000507 0.000000069 -0.000000140 25 6 -0.000000438 0.000000042 -0.000000125 26 6 -0.000000798 0.000000170 -0.000000277 27 6 -0.000000709 0.000000183 -0.000000243 28 6 -0.000000280 0.000000029 -0.000000066 29 6 0.000000073 -0.000000118 0.000000063 30 6 0.000000005 -0.000000099 0.000000038 31 6 -0.000000171 -0.000000021 -0.000000154 32 1 -0.000000182 -0.000000152 -0.000000029 33 1 0.000000854 -0.000000838 0.000000464 34 1 -0.000000181 0.000000717 -0.000000234 35 1 0.000001237 0.000001193 0.000000039 36 1 0.000000307 -0.000000486 0.000000202 37 1 -0.000001239 0.000000306 -0.000000435 38 1 -0.000001123 0.000000281 -0.000000405 39 1 -0.000000980 0.000000268 -0.000000365 40 1 0.000000415 -0.000000233 0.000000175 41 1 0.000000270 -0.000000210 0.000000131 42 1 0.000000427 -0.000000863 0.000000346 43 1 -0.000000203 -0.000001004 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000017 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= 4.96D-11 DEPred=-6.17D-12 R=-8.03D+00 Trust test=-8.03D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00296 0.00327 0.00650 0.01073 Eigenvalues --- 0.01309 0.01503 0.01592 0.01635 0.01817 Eigenvalues --- 0.01904 0.01908 0.01993 0.02101 0.02114 Eigenvalues --- 0.02123 0.02168 0.02172 0.02205 0.02214 Eigenvalues --- 0.02228 0.02234 0.02249 0.02314 0.02408 Eigenvalues --- 0.02512 0.02551 0.02578 0.02607 0.02734 Eigenvalues --- 0.02893 0.03881 0.04649 0.05262 0.05722 Eigenvalues --- 0.05866 0.05897 0.06565 0.06746 0.07480 Eigenvalues --- 0.08306 0.08451 0.09249 0.10417 0.12093 Eigenvalues --- 0.13111 0.14232 0.15676 0.15845 0.15992 Eigenvalues --- 0.16000 0.16002 0.16007 0.16032 0.16116 Eigenvalues --- 0.16611 0.17822 0.18878 0.19743 0.21010 Eigenvalues --- 0.21922 0.22511 0.22762 0.22907 0.23850 Eigenvalues --- 0.23913 0.24300 0.24350 0.24570 0.24997 Eigenvalues --- 0.25216 0.25826 0.26064 0.26973 0.28045 Eigenvalues --- 0.28998 0.29720 0.30778 0.31785 0.32598 Eigenvalues --- 0.33147 0.34226 0.34365 0.35009 0.35073 Eigenvalues --- 0.35317 0.35362 0.35413 0.35467 0.35488 Eigenvalues --- 0.35516 0.35623 0.35705 0.35740 0.35894 Eigenvalues --- 0.36012 0.36341 0.36698 0.41047 0.41656 Eigenvalues --- 0.42725 0.42869 0.44700 0.46067 0.46319 Eigenvalues --- 0.46890 0.48279 0.48546 0.49214 0.49865 Eigenvalues --- 0.50237 0.51554 0.51583 0.52639 0.53658 Eigenvalues --- 0.54646 0.56292 0.57321 0.59055 0.60438 Eigenvalues --- 0.64859 0.67548 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.19343970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16881477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.298899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683746 5.295348 7.292379 2 9 0 -1.137256 7.903307 3.757334 3 9 0 3.818462 9.714439 3.897125 4 8 0 3.133856 5.686786 4.876759 5 1 0 3.390444 5.429202 3.965274 6 7 0 5.357698 7.367964 0.980743 7 7 0 4.538681 5.974589 2.543789 8 7 0 5.011178 7.105340 3.122092 9 7 0 2.005101 7.550183 8.468287 10 7 0 -0.404174 9.354712 15.459122 11 6 0 4.766611 6.183689 1.261117 12 6 0 5.489153 7.921422 2.171407 13 6 0 4.924871 7.275090 4.562741 14 6 0 3.516368 7.001178 5.052424 15 6 0 2.372902 8.051391 4.906471 16 6 0 1.033187 7.531620 4.539907 17 6 0 0.076981 8.365168 4.097093 18 6 0 0.271865 9.797756 4.214305 19 6 0 1.548585 10.216229 4.189078 20 6 0 2.585782 9.405066 4.366252 21 6 0 3.014537 7.630051 6.283712 22 6 0 2.263959 6.939206 7.351954 23 6 0 1.049618 5.495463 8.874050 24 6 0 1.314160 6.747658 9.348831 25 6 0 0.937957 7.291314 10.666854 26 6 0 0.268684 6.511998 11.616539 27 6 0 -0.078725 7.037703 12.848056 28 6 0 0.241591 8.363917 13.153335 29 6 0 0.910780 9.151745 12.213433 30 6 0 1.253393 8.616119 10.983743 31 6 0 -0.115855 8.912705 14.429322 32 1 0 4.496768 5.456327 0.509061 33 1 0 5.909621 8.892034 2.388622 34 1 0 0.829907 6.474758 4.644881 35 1 0 -0.578233 10.415037 4.498058 36 1 0 3.615488 8.436267 6.690835 37 1 0 0.527459 4.685070 9.359726 38 1 0 0.014819 5.481098 11.398234 39 1 0 -0.596971 6.426356 13.577649 40 1 0 1.158777 10.179900 12.450642 41 1 0 1.771607 9.219649 10.249408 42 1 0 5.255225 8.280350 4.805183 43 1 0 5.586397 6.550792 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163768 4.307100 0.981322 0.000000 6 N 7.591470 7.083818 4.047281 4.790697 4.066487 7 N 5.582216 6.116282 4.041870 2.738451 1.906965 8 N 5.633753 6.232458 2.971641 2.935216 2.479350 9 N 2.563262 5.673815 5.372876 4.200644 5.166707 10 N 9.355936 11.814221 12.314213 11.745541 12.724673 11 C 6.831496 6.636553 4.507075 3.998209 3.126588 12 C 6.899402 6.813574 2.997369 4.226104 3.719369 13 C 4.677093 6.147578 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965994 16 C 3.605585 2.336963 3.596613 2.815971 3.210456 17 C 4.713315 1.342804 3.982361 4.138368 4.429030 18 C 5.633794 2.404866 3.561727 5.052714 5.373251 19 C 5.819263 3.570679 2.342941 4.847870 5.134020 20 C 5.125005 4.060428 1.354730 3.792969 4.076244 21 C 2.870410 4.867713 3.269062 2.402089 3.218727 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063078 7.087739 4.512093 5.438744 24 C 2.544561 6.213678 6.692863 4.943295 5.918781 25 C 3.990885 7.240339 7.745842 6.397005 7.375183 26 C 4.709671 8.104289 9.079973 7.369859 8.334248 27 C 6.083392 9.192985 10.122853 8.699841 9.670896 28 C 6.771022 9.507797 10.014756 9.167003 10.146344 29 C 6.299686 8.789690 8.827922 8.412775 9.382867 30 C 4.983863 7.644886 7.616170 7.029394 7.998896 31 C 8.201207 10.768169 11.271593 10.593330 11.572607 32 H 7.345231 6.948469 5.483667 4.581204 3.629063 33 H 7.405472 7.246339 2.706451 4.916230 4.563255 34 H 3.021472 2.588092 4.470586 2.445987 2.848053 35 H 6.255877 2.677679 4.492537 6.023237 6.394749 36 H 3.736155 5.610530 3.078919 3.329037 4.064698 37 H 2.446090 6.671965 8.121900 5.281451 6.152278 38 H 4.435974 8.098007 9.415706 7.231897 8.163727 39 H 6.781259 9.945445 11.136431 9.495869 10.454260 40 H 7.123350 9.275141 8.969572 9.025116 9.977522 41 H 4.914456 7.234726 6.692229 6.572838 7.515215 42 H 5.277485 6.488756 2.223841 3.351403 3.508832 43 H 4.675123 6.978204 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708908 14.235971 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606471 13 C 3.609248 2.432408 1.453180 4.884058 12.306692 14 C 4.483705 2.896939 2.443663 3.775375 11.367020 15 C 4.978697 3.819158 3.322578 3.615663 10.989506 16 C 5.603198 4.324040 4.244565 4.046867 11.163285 17 C 6.212248 5.294751 5.184987 4.846563 11.415183 18 C 6.498116 5.967659 5.559058 5.113908 11.273830 19 C 5.737192 5.444186 4.775525 5.062394 11.470370 20 C 4.826487 4.347799 3.566402 4.539214 11.488870 21 C 5.803497 4.364699 3.775942 2.407842 9.942343 22 C 7.095589 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167335 2.302057 7.769844 24 C 9.314498 7.569925 7.250390 1.377245 6.861855 25 C 10.647100 8.982380 8.576080 2.457541 5.387463 26 C 11.821629 10.041737 9.746740 3.742254 4.826925 27 C 13.057446 11.341454 10.977526 4.877228 3.506010 28 C 13.241544 11.693431 11.178498 5.071668 2.591397 29 C 12.211891 10.805461 10.181037 4.217660 3.507820 30 C 10.884081 9.434173 8.843583 2.833515 4.829292 31 C 14.601722 13.098211 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208670 33 H 2.146982 3.227234 2.130130 7.349024 14.522949 34 H 5.892760 4.291826 4.494392 4.141986 11.258991 35 H 7.542641 7.051210 6.639947 5.535677 11.013606 36 H 6.064794 4.910207 4.056507 2.556917 9.689380 37 H 10.036756 8.013099 8.054161 3.344692 7.737967 38 H 11.858784 9.955404 9.802872 4.102064 5.627721 39 H 13.965198 12.178879 11.884067 5.842889 3.486026 40 H 12.533815 11.280697 10.550628 4.846734 3.489227 41 H 10.109250 8.807024 8.109486 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152066 2.772477 2.082459 5.053927 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744129 4.148311 2.689487 1.559412 0.000000 16 C 5.148382 5.061360 3.900196 2.590412 1.483027 17 C 5.898664 5.761664 4.990704 3.821323 2.454547 18 C 6.479626 5.908820 5.304312 4.364642 2.818376 19 C 5.932118 4.986503 4.493242 3.867052 2.425010 20 C 4.977464 3.930408 3.169660 2.667490 1.472953 21 C 5.512549 4.808292 2.595596 1.470846 1.576710 22 C 6.628150 6.180994 3.869493 2.619200 2.688719 23 C 8.499791 8.397629 6.063996 4.791332 4.901585 24 C 8.811844 8.385923 6.018478 4.834574 4.749233 25 C 10.215347 9.658314 7.290812 6.184999 5.984880 26 C 11.294862 10.883487 8.486369 7.339916 7.198783 27 C 12.588240 12.073652 9.681879 8.584749 8.372981 28 C 12.909456 12.179305 9.844642 8.843415 8.523551 29 C 11.984574 11.104840 8.841258 7.917959 7.532614 30 C 10.620211 9.802119 7.517139 6.550545 6.205276 31 C 14.306909 13.515001 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882886 4.049548 4.422061 34 H 5.199253 5.469871 4.173249 2.767722 2.221494 35 H 7.546486 6.960215 6.336214 5.359806 3.803002 36 H 5.990078 4.919443 2.755286 2.180298 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217590 11.002630 8.605288 7.405458 7.369528 39 H 13.435917 13.014549 10.605643 9.483114 9.308610 40 H 12.417393 11.380490 9.210883 8.390241 7.932160 41 H 9.948692 8.986637 6.786941 5.913920 5.502123 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126238 4.172572 4.688773 4.610252 3.885673 23 C 4.788632 5.656902 6.389668 6.669600 6.161578 24 C 4.880501 5.632735 6.062412 6.221655 5.788345 25 C 6.132397 6.712391 6.954231 7.133693 6.846960 26 C 7.190467 7.746809 8.098722 8.398015 8.142816 27 C 8.396764 8.852444 9.070968 9.366380 9.200272 28 C 8.689677 9.057738 9.053346 9.246470 9.153800 29 C 7.843646 8.196883 8.050565 8.119741 8.027954 30 C 6.538169 6.990913 6.941539 6.986771 6.796241 31 C 10.051280 10.348524 10.260615 10.456201 10.431042 32 H 5.705344 6.392953 7.101173 6.700073 5.841432 33 H 5.500760 6.100504 5.994810 4.900385 3.901555 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701235 2.720763 37 H 5.620432 6.437496 7.258116 7.640158 7.172854 38 H 7.230378 7.850374 8.385013 8.760470 8.453174 39 H 9.249855 9.700214 9.989667 10.349484 10.190803 40 H 8.343194 8.616572 8.292761 8.270835 8.245852 41 H 5.999426 6.438390 6.245471 6.145772 5.942119 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014563 6.460577 8.787326 8.611685 9.788200 34 H 2.965312 3.098461 4.346626 4.736678 6.078042 35 H 4.883923 5.320168 6.782434 6.368738 7.078879 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074258 12.194203 12.177213 11.026457 9.779197 34 H 6.994310 8.272520 8.735492 8.028435 6.704173 35 H 8.162338 9.020995 8.932694 7.958648 6.975319 36 H 6.258312 7.315365 7.290564 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730519 9.738334 8.632247 7.368989 43 H 8.453547 9.654828 9.879104 8.944849 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127849 5.620328 6.061141 0.000000 35 H 10.054890 8.139812 6.990101 4.186910 0.000000 36 H 8.604307 6.918890 4.896918 3.974029 5.129435 37 H 6.632312 9.730597 9.760251 5.052149 7.595452 38 H 4.580447 11.775508 11.294082 6.874555 8.503405 39 H 2.671844 14.059699 13.176101 9.046141 9.917102 40 H 2.673134 13.268598 11.201489 8.646741 8.143469 41 H 4.596565 10.791823 8.889457 6.311255 6.326826 42 H 11.039584 5.196829 2.577239 4.782185 6.219361 43 H 11.231946 4.791810 3.555720 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500081 6.336046 4.949236 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484762 8.875020 10.707084 8.879314 43 H 3.185547 6.905733 8.517520 10.538155 9.360301 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982800 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987332889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000021 0.000016 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000898 0.000000026 -0.000000255 2 9 0.000000315 0.000001447 -0.000000277 3 9 0.000000936 -0.000000291 0.000000381 4 8 -0.000000500 -0.000000176 -0.000000155 5 1 -0.000000503 -0.000000082 -0.000000053 6 7 0.000000484 -0.000000489 0.000000258 7 7 -0.000000230 -0.000000407 0.000000045 8 7 0.000000174 -0.000000558 0.000000178 9 7 -0.000000259 -0.000000078 0.000000135 10 7 -0.000000076 -0.000000087 -0.000000229 11 6 0.000000007 -0.000000296 0.000000102 12 6 0.000000514 -0.000000725 0.000000303 13 6 0.000000056 -0.000000749 0.000000239 14 6 -0.000000008 -0.000000127 0.000000006 15 6 0.000000345 0.000000085 -0.000000063 16 6 0.000000181 0.000000685 -0.000000093 17 6 0.000000553 0.000001014 -0.000000059 18 6 0.000001033 0.000000919 0.000000051 19 6 0.000001267 0.000000540 0.000000181 20 6 0.000000866 0.000000122 0.000000272 21 6 0.000000105 -0.000000251 0.000000092 22 6 -0.000000233 -0.000000105 -0.000000064 23 6 -0.000000852 0.000000283 -0.000000306 24 6 -0.000000500 0.000000013 -0.000000192 25 6 -0.000000425 0.000000047 -0.000000153 26 6 -0.000000773 0.000000201 -0.000000418 27 6 -0.000000816 0.000000023 -0.000000296 28 6 -0.000000259 -0.000000061 -0.000000171 29 6 0.000000237 0.000000010 -0.000000036 30 6 0.000000031 -0.000000251 -0.000000034 31 6 -0.000000328 0.000000244 0.000000403 32 1 -0.000000188 -0.000000144 -0.000000022 33 1 0.000000850 -0.000000851 0.000000475 34 1 -0.000000188 0.000000672 -0.000000245 35 1 0.000001175 0.000001239 0.000000082 36 1 0.000000325 -0.000000464 0.000000214 37 1 -0.000001208 0.000000333 -0.000000476 38 1 -0.000001196 0.000000317 -0.000000416 39 1 -0.000001067 0.000000289 -0.000000350 40 1 0.000000477 -0.000000215 0.000000236 41 1 0.000000334 -0.000000221 0.000000173 42 1 0.000000419 -0.000000862 0.000000350 43 1 -0.000000176 -0.000001019 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000078 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= -4.55D-13 DEPred=-2.30D-12 R= 1.98D-01 Trust test= 1.98D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00281 0.00361 0.00819 0.01060 Eigenvalues --- 0.01300 0.01497 0.01595 0.01717 0.01817 Eigenvalues --- 0.01905 0.01913 0.01996 0.02093 0.02114 Eigenvalues --- 0.02123 0.02170 0.02177 0.02210 0.02219 Eigenvalues --- 0.02233 0.02246 0.02276 0.02329 0.02435 Eigenvalues --- 0.02512 0.02553 0.02577 0.02619 0.02754 Eigenvalues --- 0.02969 0.03991 0.04529 0.05198 0.05712 Eigenvalues --- 0.05871 0.05904 0.06589 0.06734 0.07491 Eigenvalues --- 0.08343 0.08823 0.09235 0.10498 0.12292 Eigenvalues --- 0.13138 0.13865 0.15800 0.15915 0.15992 Eigenvalues --- 0.16000 0.16002 0.16011 0.16041 0.16107 Eigenvalues --- 0.16692 0.17864 0.19008 0.19857 0.21029 Eigenvalues --- 0.22030 0.22508 0.22736 0.22961 0.23892 Eigenvalues --- 0.23944 0.24314 0.24459 0.24589 0.24997 Eigenvalues --- 0.25192 0.25898 0.25952 0.26946 0.28039 Eigenvalues --- 0.29188 0.29818 0.31025 0.31830 0.32589 Eigenvalues --- 0.33217 0.34214 0.34373 0.35016 0.35087 Eigenvalues --- 0.35317 0.35364 0.35410 0.35465 0.35482 Eigenvalues --- 0.35506 0.35607 0.35701 0.35773 0.35898 Eigenvalues --- 0.36012 0.36350 0.36643 0.41044 0.42443 Eigenvalues --- 0.42750 0.43796 0.45405 0.46079 0.46339 Eigenvalues --- 0.46871 0.48435 0.48533 0.49754 0.49952 Eigenvalues --- 0.50326 0.51570 0.51816 0.52652 0.53776 Eigenvalues --- 0.54649 0.56300 0.57545 0.59050 0.60693 Eigenvalues --- 0.64905 0.67569 1.31929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.53464324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11434 0.88566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 -0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 -0.00000 0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 0.00000 2.61418 R40 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 -0.00000 0.00000 -0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 -0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04830 0.00000 -0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 -0.00000 0.00000 -0.00000 1.87102 A3 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0.00353 -0.00000 -0.00000 -0.00000 -0.00000 0.00352 D91 0.00131 0.00000 -0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000016 0.000004 NO Predicted change in Energy=-3.338898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683749 5.295348 7.292381 2 9 0 -1.137259 7.903291 3.757333 3 9 0 3.818453 9.714442 3.897122 4 8 0 3.133862 5.686787 4.876762 5 1 0 3.390452 5.429202 3.965277 6 7 0 5.357698 7.367967 0.980743 7 7 0 4.538687 5.974591 2.543792 8 7 0 5.011179 7.105345 3.122093 9 7 0 2.005101 7.550185 8.468286 10 7 0 -0.404168 9.354711 15.459125 11 6 0 4.766617 6.183690 1.261119 12 6 0 5.489150 7.921428 2.171406 13 6 0 4.924871 7.275097 4.562741 14 6 0 3.516369 7.001180 5.052424 15 6 0 2.372899 8.051389 4.906469 16 6 0 1.033186 7.531612 4.539905 17 6 0 0.076977 8.365156 4.097092 18 6 0 0.271855 9.797746 4.214303 19 6 0 1.548574 10.216223 4.189075 20 6 0 2.585774 9.405064 4.366249 21 6 0 3.014535 7.630054 6.283711 22 6 0 2.263960 6.939207 7.351954 23 6 0 1.049621 5.495464 8.874051 24 6 0 1.314161 6.747659 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268658 6.512008 11.616528 27 6 0 -0.078749 7.037713 12.848046 28 6 0 0.241594 8.363918 13.153337 29 6 0 0.910809 9.151737 12.213445 30 6 0 1.253420 8.616111 10.983754 31 6 0 -0.115850 8.912705 14.429324 32 1 0 4.496777 5.456326 0.509064 33 1 0 5.909614 8.892042 2.388620 34 1 0 0.829910 6.474750 4.644880 35 1 0 -0.578245 10.415023 4.498056 36 1 0 3.615482 8.436273 6.690833 37 1 0 0.527466 4.685069 9.359728 38 1 0 0.014769 5.481116 11.398214 39 1 0 -0.597016 6.426373 13.577630 40 1 0 1.158826 10.179885 12.450662 41 1 0 1.771653 9.219634 10.249427 42 1 0 5.255221 8.280359 4.805182 43 1 0 5.586400 6.550802 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940494 4.201234 0.000000 5 H 3.741706 5.163769 4.307100 0.981322 0.000000 6 N 7.591470 7.083819 4.047281 4.790697 4.066487 7 N 5.582216 6.116284 4.041871 2.738451 1.906965 8 N 5.633754 6.232458 2.971641 2.935216 2.479350 9 N 2.563262 5.673816 5.372876 4.200643 5.166707 10 N 9.355936 11.814227 12.314213 11.745541 12.724673 11 C 6.831496 6.636554 4.507076 3.998209 3.126588 12 C 6.899402 6.813574 2.997369 4.226104 3.719368 13 C 4.677094 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965994 16 C 3.605583 2.336963 3.596613 2.815971 3.210456 17 C 4.713312 1.342805 3.982361 4.138369 4.429031 18 C 5.633790 2.404866 3.561727 5.052714 5.373252 19 C 5.819260 3.570679 2.342941 4.847870 5.134021 20 C 5.125004 4.060428 1.354730 3.792969 4.076244 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063075 7.087738 4.512094 5.438745 24 C 2.544561 6.213678 6.692863 4.943295 5.918781 25 C 3.990885 7.240339 7.745842 6.397005 7.375183 26 C 4.709671 8.104271 9.079970 7.369860 8.334249 27 C 6.083392 9.192971 10.122851 8.699842 9.670897 28 C 6.771022 9.507802 10.014757 9.167002 10.146344 29 C 6.299686 8.789711 8.827925 8.412774 9.382865 30 C 4.983863 7.644908 7.616173 7.029393 7.998895 31 C 8.201207 10.768175 11.271593 10.593329 11.572607 32 H 7.345231 6.948471 5.483667 4.581204 3.629063 33 H 7.405472 7.246338 2.706450 4.916229 4.563254 34 H 3.021471 2.588092 4.470586 2.445987 2.848053 35 H 6.255873 2.677679 4.492537 6.023237 6.394749 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281451 6.152278 38 H 4.435974 8.097972 9.415701 7.231900 8.163729 39 H 6.781259 9.945420 11.136427 9.495870 10.454261 40 H 7.123350 9.275174 8.969577 9.025113 9.977520 41 H 4.914456 7.234764 6.692235 6.572835 7.515213 42 H 5.277486 6.488756 2.223841 3.351403 3.508832 43 H 4.675125 6.978205 3.801615 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708908 14.235970 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606470 13 C 3.609248 2.432408 1.453180 4.884057 12.306690 14 C 4.483705 2.896939 2.443663 3.775375 11.367020 15 C 4.978696 3.819158 3.322577 3.615664 10.989508 16 C 5.603197 4.324040 4.244564 4.046868 11.163289 17 C 6.212248 5.294752 5.184988 4.846564 11.415188 18 C 6.498118 5.967661 5.559059 5.113907 11.273833 19 C 5.737193 5.444187 4.775526 5.062393 11.470372 20 C 4.826487 4.347800 3.566402 4.539215 11.488872 21 C 5.803497 4.364699 3.775942 2.407842 9.942343 22 C 7.095589 5.405858 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167335 2.302057 7.769845 24 C 9.314498 7.569925 7.250390 1.377245 6.861855 25 C 10.647100 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041739 9.746743 3.742255 4.826925 27 C 13.057446 11.341455 10.977528 4.877228 3.506010 28 C 13.241543 11.693431 11.178497 5.071667 2.591397 29 C 12.211890 10.805459 10.181033 4.217660 3.507820 30 C 10.884080 9.434171 8.843579 2.833514 4.829292 31 C 14.601722 13.098210 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349024 14.522947 34 H 5.892759 4.291825 4.494391 4.141989 11.258997 35 H 7.542643 7.051211 6.639948 5.535676 11.013609 36 H 6.064794 4.910208 4.056507 2.556916 9.689378 37 H 10.036756 8.013099 8.054162 3.344692 7.737967 38 H 11.858785 9.955407 9.802878 4.102065 5.627721 39 H 13.965199 12.178881 11.884070 5.842890 3.486026 40 H 12.533813 11.280694 10.550622 4.846733 3.489227 41 H 10.109248 8.807020 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111540 43 H 4.152066 2.772477 2.082459 5.053927 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610953 1.516145 0.000000 15 C 4.744129 4.148310 2.689486 1.559411 0.000000 16 C 5.148382 5.061360 3.900196 2.590412 1.483027 17 C 5.898665 5.761664 4.990704 3.821323 2.454547 18 C 6.479628 5.908821 5.304312 4.364642 2.818376 19 C 5.932120 4.986503 4.493243 3.867052 2.425010 20 C 4.977465 3.930408 3.169660 2.667490 1.472953 21 C 5.512549 4.808292 2.595596 1.470846 1.576710 22 C 6.628150 6.180994 3.869494 2.619200 2.688719 23 C 8.499791 8.397629 6.063997 4.791332 4.901584 24 C 8.811844 8.385923 6.018478 4.834574 4.749233 25 C 10.215347 9.658314 7.290812 6.184999 5.984881 26 C 11.294863 10.883489 8.486374 7.339917 7.198779 27 C 12.588241 12.073653 9.681882 8.584750 8.372978 28 C 12.909456 12.179304 9.844640 8.843415 8.523553 29 C 11.984573 11.104837 8.841252 7.917958 7.532620 30 C 10.620210 9.802116 7.517133 6.550543 6.205283 31 C 14.306909 13.515000 11.200004 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882886 4.049547 4.422060 34 H 5.199251 5.469870 4.173249 2.767722 2.221494 35 H 7.546488 6.960216 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263031 9.314736 7.004035 5.731560 5.879562 38 H 11.217591 11.002633 8.605298 7.405460 7.369520 39 H 13.435918 13.014552 10.605649 9.483116 9.308604 40 H 12.417392 11.380485 9.210873 8.390239 7.932170 41 H 9.948691 8.986632 6.786929 5.913917 5.502136 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610251 3.885672 23 C 4.788631 5.656900 6.389664 6.669597 6.161576 24 C 4.880502 5.632734 6.062410 6.221653 5.788344 25 C 6.132399 6.712392 6.954229 7.133692 6.846960 26 C 7.190458 7.746795 8.098705 8.398003 8.142809 27 C 8.396758 8.852432 9.070955 9.366370 9.200267 28 C 8.689681 9.057741 9.053348 9.246471 9.153801 29 C 7.843659 8.196900 8.050581 8.119753 8.027961 30 C 6.538183 6.990931 6.941557 6.986784 6.796248 31 C 10.051284 10.348528 10.260618 10.456203 10.431044 32 H 5.705345 6.392955 7.101175 6.700075 5.841434 33 H 5.500759 6.100503 5.994810 4.900384 3.901554 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437494 7.258113 7.640156 7.172853 38 H 7.230359 7.850346 8.384984 8.760449 8.453162 39 H 9.249842 9.700194 9.989645 10.349468 10.190795 40 H 8.343214 8.616599 8.292790 8.270856 8.245864 41 H 5.999449 6.438423 6.245505 6.145797 5.942134 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047510 9.483569 10.918474 33 H 5.014562 6.460576 8.787326 8.611685 9.788200 34 H 2.965313 3.098462 4.346627 4.736680 6.078044 35 H 4.883921 5.320165 6.782429 6.368735 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206921 7.346847 43 H 3.051762 4.063337 6.029628 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074260 12.194204 12.177212 11.026453 9.779193 34 H 6.994303 8.272516 8.735497 8.028448 6.704187 35 H 8.162317 9.020978 8.932696 7.958668 6.975340 36 H 6.258314 7.315366 7.290563 6.190831 4.903147 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730522 9.738332 8.632240 7.368982 43 H 8.453555 9.654834 9.879102 8.944838 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127855 5.620327 6.061139 0.000000 35 H 10.054892 8.139815 6.990101 4.186910 0.000000 36 H 8.604305 6.918890 4.896918 3.974030 5.129432 37 H 6.632313 9.730597 9.760250 5.052150 7.595448 38 H 4.580447 11.775508 11.294086 6.874538 8.503369 39 H 2.671844 14.059699 13.176104 9.046131 9.917074 40 H 2.673134 13.268598 11.201483 8.646760 8.143504 41 H 4.596565 10.791824 8.889450 6.311277 6.326867 42 H 11.039582 5.196829 2.577239 4.782185 6.219360 43 H 11.231943 4.791810 3.555720 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319424 4.699713 2.453090 0.000000 40 H 6.500075 6.336047 4.949236 4.294403 0.000000 41 H 4.083742 4.785588 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875030 10.707090 8.879303 43 H 3.185548 6.905734 8.517536 10.538166 9.360285 41 42 43 41 H 0.000000 42 H 6.531255 0.000000 43 H 6.982780 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987119478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000018 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2445 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1912 11. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000844 0.000000126 -0.000000287 2 9 0.000000373 0.000001478 -0.000000260 3 9 0.000000951 -0.000000283 0.000000382 4 8 -0.000000481 -0.000000140 -0.000000138 5 1 -0.000000509 -0.000000100 -0.000000079 6 7 0.000000484 -0.000000488 0.000000240 7 7 -0.000000217 -0.000000341 0.000000033 8 7 0.000000164 -0.000000609 0.000000168 9 7 -0.000000167 -0.000000103 -0.000000012 10 7 -0.000000116 -0.000000023 -0.000000107 11 6 -0.000000013 -0.000000337 0.000000118 12 6 0.000000528 -0.000000701 0.000000348 13 6 0.000000097 -0.000000722 0.000000209 14 6 -0.000000037 -0.000000288 0.000000050 15 6 0.000000351 0.000000172 0.000000043 16 6 0.000000185 0.000000652 -0.000000107 17 6 0.000000501 0.000000999 -0.000000088 18 6 0.000001017 0.000000939 0.000000047 19 6 0.000001251 0.000000496 0.000000218 20 6 0.000000865 0.000000143 0.000000215 21 6 0.000000064 -0.000000246 0.000000097 22 6 -0.000000249 -0.000000092 -0.000000059 23 6 -0.000000893 0.000000200 -0.000000317 24 6 -0.000000511 0.000000041 -0.000000150 25 6 -0.000000427 0.000000045 -0.000000141 26 6 -0.000000777 0.000000175 -0.000000304 27 6 -0.000000724 0.000000142 -0.000000249 28 6 -0.000000275 -0.000000003 -0.000000108 29 6 0.000000100 -0.000000083 0.000000034 30 6 -0.000000002 -0.000000138 0.000000009 31 6 -0.000000227 0.000000073 0.000000060 32 1 -0.000000195 -0.000000144 -0.000000028 33 1 0.000000861 -0.000000852 0.000000466 34 1 -0.000000192 0.000000690 -0.000000235 35 1 0.000001180 0.000001232 0.000000069 36 1 0.000000317 -0.000000483 0.000000209 37 1 -0.000001234 0.000000315 -0.000000449 38 1 -0.000001128 0.000000280 -0.000000404 39 1 -0.000000989 0.000000270 -0.000000355 40 1 0.000000414 -0.000000218 0.000000185 41 1 0.000000275 -0.000000206 0.000000134 42 1 0.000000423 -0.000000862 0.000000349 43 1 -0.000000196 -0.000001008 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= -2.55D-11 DEPred=-3.34D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00281 0.00348 0.00663 0.01070 Eigenvalues --- 0.01290 0.01509 0.01559 0.01626 0.01816 Eigenvalues --- 0.01904 0.01907 0.01985 0.02091 0.02115 Eigenvalues --- 0.02124 0.02166 0.02172 0.02204 0.02213 Eigenvalues --- 0.02229 0.02234 0.02249 0.02324 0.02403 Eigenvalues --- 0.02501 0.02553 0.02566 0.02606 0.02743 Eigenvalues --- 0.02868 0.03854 0.04195 0.05072 0.05709 Eigenvalues --- 0.05857 0.05880 0.06560 0.06757 0.07474 Eigenvalues --- 0.08290 0.08452 0.09235 0.10431 0.12086 Eigenvalues --- 0.13037 0.13219 0.15635 0.15827 0.15991 Eigenvalues --- 0.15999 0.16002 0.16009 0.16027 0.16106 Eigenvalues --- 0.16625 0.17842 0.18895 0.19683 0.21016 Eigenvalues --- 0.21889 0.22342 0.22691 0.22882 0.23733 Eigenvalues --- 0.23872 0.24261 0.24326 0.24553 0.24998 Eigenvalues --- 0.25210 0.25688 0.25973 0.26887 0.27948 Eigenvalues --- 0.28722 0.29714 0.30643 0.31774 0.32548 Eigenvalues --- 0.33128 0.34166 0.34354 0.34987 0.35059 Eigenvalues --- 0.35289 0.35364 0.35391 0.35458 0.35475 Eigenvalues --- 0.35502 0.35610 0.35684 0.35743 0.35896 Eigenvalues --- 0.36011 0.36344 0.36638 0.40882 0.41153 Eigenvalues --- 0.42557 0.42762 0.44483 0.46064 0.46313 Eigenvalues --- 0.46837 0.48069 0.48514 0.49127 0.49712 Eigenvalues --- 0.50171 0.51523 0.51614 0.52619 0.53631 Eigenvalues --- 0.54594 0.56202 0.57246 0.59060 0.60423 Eigenvalues --- 0.64851 0.67581 1.28676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.93743711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91697 0.08303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.015759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295345 7.292384 2 9 0 -1.137259 7.903293 3.757341 3 9 0 3.818454 9.714439 3.897120 4 8 0 3.133862 5.686786 4.876761 5 1 0 3.390446 5.429203 3.965275 6 7 0 5.357701 7.367968 0.980741 7 7 0 4.538675 5.974597 2.543786 8 7 0 5.011177 7.105345 3.122090 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404179 9.354715 15.459120 11 6 0 4.766608 6.183696 1.261114 12 6 0 5.489157 7.921425 2.171406 13 6 0 4.924871 7.275094 4.562739 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372901 8.051388 4.906471 16 6 0 1.033186 7.531613 4.539910 17 6 0 0.076978 8.365158 4.097097 18 6 0 0.271857 9.797747 4.214307 19 6 0 1.548576 10.216223 4.189077 20 6 0 2.585776 9.405063 4.366250 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263964 6.939206 7.351955 23 6 0 1.049629 5.495461 8.874054 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268662 6.512007 11.616530 27 6 0 -0.078748 7.037713 12.848046 28 6 0 0.241589 8.363919 13.153334 29 6 0 0.910800 9.151740 12.213441 30 6 0 1.253414 8.616113 10.983752 31 6 0 -0.115858 8.912708 14.429320 32 1 0 4.496761 5.456336 0.509057 33 1 0 5.909631 8.892034 2.388622 34 1 0 0.829909 6.474751 4.644886 35 1 0 -0.578241 10.415026 4.498061 36 1 0 3.615487 8.436270 6.690834 37 1 0 0.527475 4.685065 9.359732 38 1 0 0.014779 5.481113 11.398217 39 1 0 -0.597012 6.426371 13.577632 40 1 0 1.158813 10.179890 12.450656 41 1 0 1.771645 9.219637 10.249423 42 1 0 5.255223 8.280355 4.805181 43 1 0 5.586400 6.550798 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591473 7.083826 4.047280 4.790700 4.066490 7 N 5.582214 6.116275 4.041862 2.738450 1.906965 8 N 5.633753 6.232458 2.971638 2.935217 2.479351 9 N 2.563262 5.673811 5.372877 4.200644 5.166706 10 N 9.355936 11.814213 12.314214 11.745541 12.724673 11 C 6.831497 6.636551 4.507069 3.998210 3.126590 12 C 6.899404 6.813583 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138368 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063075 7.087739 4.512093 5.438744 24 C 2.544561 6.213674 6.692864 4.943295 5.918780 25 C 3.990885 7.240332 7.745843 6.397005 7.375183 26 C 4.709671 8.104266 9.079972 7.369860 8.334248 27 C 6.083392 9.192964 10.122852 8.699842 9.670896 28 C 6.771022 9.507790 10.014758 9.167003 10.146344 29 C 6.299686 8.789697 8.827926 8.412774 9.382865 30 C 4.983863 7.644896 7.616174 7.029393 7.998895 31 C 8.201207 10.768162 11.271594 10.593330 11.572607 32 H 7.345232 6.948463 5.483658 4.581205 3.629064 33 H 7.405475 7.246355 2.706461 4.916233 4.563258 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671964 8.121900 5.281450 6.152276 38 H 4.435974 8.097971 9.415702 7.231899 8.163728 39 H 6.781259 9.945414 11.136428 9.495870 10.454261 40 H 7.123350 9.275158 8.969578 9.025114 9.977520 41 H 4.914456 7.234750 6.692236 6.572836 7.515213 42 H 5.277483 6.488757 2.223842 3.351403 3.508832 43 H 4.675121 6.978204 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819152 3.322577 3.615662 10.989505 16 C 5.603203 4.324033 4.244565 4.046864 11.163282 17 C 6.212254 5.294743 5.184987 4.846560 11.415178 18 C 6.498121 5.967650 5.559058 5.113905 11.273824 19 C 5.737195 5.444177 4.775524 5.062392 11.470367 20 C 4.826489 4.347791 3.566400 4.539214 11.488869 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211892 10.805458 10.181035 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829293 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892766 4.291820 4.494392 4.141984 11.258988 35 H 7.542647 7.051201 6.639946 5.535673 11.013599 36 H 6.064795 4.910205 4.056506 2.556917 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955406 9.802877 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280693 10.550625 4.846733 3.489227 41 H 10.109251 8.807019 8.109481 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148316 2.689486 1.559412 0.000000 16 C 5.148380 5.061367 3.900196 2.590412 1.483027 17 C 5.898661 5.761673 4.990704 3.821323 2.454547 18 C 6.479621 5.908828 5.304311 4.364642 2.818376 19 C 5.932113 4.986509 4.493242 3.867052 2.425010 20 C 4.977459 3.930413 3.169659 2.667490 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397631 6.063996 4.791332 4.901584 24 C 8.811844 8.385925 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486374 7.339917 7.198777 27 C 12.588241 12.073656 9.681884 8.584750 8.372976 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984573 11.104841 8.841256 7.917959 7.532616 30 C 10.620210 9.802120 7.517136 6.550544 6.205280 31 C 14.306909 13.515003 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422071 34 H 5.199252 5.469878 4.173250 2.767722 2.221494 35 H 7.546482 6.960223 6.336214 5.359806 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002635 8.605297 7.405460 7.369519 39 H 13.435919 13.014554 10.605650 9.483116 9.308603 40 H 12.417391 11.380489 9.210878 8.390240 7.932166 41 H 9.948691 8.986636 6.786933 5.913918 5.502131 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788632 5.656901 6.389667 6.669600 6.161578 24 C 4.880499 5.632731 6.062409 6.221653 5.788344 25 C 6.132394 6.712386 6.954226 7.133690 6.846959 26 C 7.190455 7.746791 8.098704 8.398003 8.142810 27 C 8.396753 8.852427 9.070952 9.366369 9.200266 28 C 8.689674 9.057733 9.053341 9.246467 9.153799 29 C 7.843651 8.196889 8.050572 8.119747 8.027958 30 C 6.538175 6.990922 6.941549 6.986779 6.796246 31 C 10.051277 10.348518 10.260610 10.456198 10.431042 32 H 5.705339 6.392946 7.101165 6.700064 5.841425 33 H 5.500772 6.100519 5.994825 4.900399 3.901566 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377975 3.701235 2.720764 37 H 5.620432 6.437496 7.258116 7.640159 7.172854 38 H 7.230358 7.850346 8.384986 8.760451 8.453163 39 H 9.249839 9.700190 9.989643 10.349468 10.190795 40 H 8.343204 8.616587 8.292779 8.270849 8.245860 41 H 5.999441 6.438412 6.245495 6.145791 5.942131 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883922 5.320166 6.782433 6.368734 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411517 33 H 11.074264 12.194209 12.177217 11.026460 9.779199 34 H 6.994298 8.272510 8.735489 8.028439 6.704178 35 H 8.162316 9.020975 8.932687 7.958656 6.975330 36 H 6.258315 7.315367 7.290565 6.190833 4.903150 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730523 9.738335 8.632244 7.368985 43 H 8.453557 9.654837 9.879107 8.944845 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127846 5.620325 6.061151 0.000000 35 H 10.054883 8.139804 6.990116 4.186910 0.000000 36 H 8.604308 6.918888 4.896921 3.974029 5.129433 37 H 6.632313 9.730597 9.760254 5.052149 7.595452 38 H 4.580447 11.775508 11.294090 6.874535 8.503371 39 H 2.671845 14.059699 13.176108 9.046126 9.917072 40 H 2.673134 13.268596 11.201490 8.646750 8.143489 41 H 4.596565 10.791822 8.889457 6.311268 6.326854 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231949 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500078 6.336047 4.949236 4.294403 0.000000 41 H 4.083746 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875029 10.707091 8.879308 43 H 3.185548 6.905732 8.517535 10.538168 9.360293 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982788 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988227202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2472 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2015 768. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000876 0.000000056 -0.000000251 2 9 0.000000392 0.000001499 -0.000000259 3 9 0.000001076 -0.000000258 0.000000352 4 8 -0.000000519 -0.000000137 -0.000000067 5 1 -0.000000477 -0.000000145 -0.000000177 6 7 0.000000387 -0.000000497 0.000000346 7 7 -0.000000148 -0.000000482 0.000000033 8 7 0.000000179 -0.000000516 0.000000292 9 7 -0.000000157 -0.000000093 0.000000098 10 7 -0.000000144 0.000000038 0.000000040 11 6 0.000000043 -0.000000279 0.000000037 12 6 0.000000516 -0.000000688 0.000000174 13 6 0.000000060 -0.000000760 0.000000207 14 6 -0.000000050 -0.000000128 0.000000031 15 6 0.000000341 0.000000053 -0.000000031 16 6 0.000000197 0.000000668 -0.000000084 17 6 0.000000526 0.000001013 -0.000000104 18 6 0.000001023 0.000000938 0.000000081 19 6 0.000001142 0.000000542 0.000000209 20 6 0.000000792 0.000000059 0.000000293 21 6 0.000000102 -0.000000232 0.000000069 22 6 -0.000000279 -0.000000073 -0.000000064 23 6 -0.000000923 0.000000221 -0.000000337 24 6 -0.000000490 0.000000010 -0.000000200 25 6 -0.000000443 0.000000021 -0.000000155 26 6 -0.000000789 0.000000175 -0.000000276 27 6 -0.000000715 0.000000203 -0.000000245 28 6 -0.000000280 0.000000028 -0.000000065 29 6 0.000000075 -0.000000136 0.000000079 30 6 -0.000000005 -0.000000091 0.000000038 31 6 -0.000000160 -0.000000042 -0.000000200 32 1 -0.000000172 -0.000000154 0.000000001 33 1 0.000000840 -0.000000834 0.000000478 34 1 -0.000000188 0.000000708 -0.000000238 35 1 0.000001206 0.000001207 0.000000050 36 1 0.000000317 -0.000000477 0.000000223 37 1 -0.000001224 0.000000345 -0.000000460 38 1 -0.000001139 0.000000295 -0.000000408 39 1 -0.000000997 0.000000277 -0.000000374 40 1 0.000000437 -0.000000236 0.000000185 41 1 0.000000291 -0.000000217 0.000000142 42 1 0.000000426 -0.000000867 0.000000342 43 1 -0.000000193 -0.000001015 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000032 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 2.55D-11 DEPred=-2.02D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00298 0.00345 0.00684 0.01054 Eigenvalues --- 0.01232 0.01501 0.01600 0.01655 0.01818 Eigenvalues --- 0.01897 0.01908 0.01991 0.02094 0.02113 Eigenvalues --- 0.02123 0.02168 0.02172 0.02206 0.02216 Eigenvalues --- 0.02229 0.02234 0.02248 0.02315 0.02400 Eigenvalues --- 0.02516 0.02551 0.02582 0.02612 0.02734 Eigenvalues --- 0.02907 0.03920 0.04564 0.05139 0.05720 Eigenvalues --- 0.05862 0.05899 0.06556 0.06741 0.07481 Eigenvalues --- 0.08142 0.08516 0.09247 0.10453 0.12162 Eigenvalues --- 0.13062 0.14059 0.15667 0.15855 0.15992 Eigenvalues --- 0.16000 0.16002 0.16007 0.16032 0.16111 Eigenvalues --- 0.16590 0.17777 0.18821 0.19756 0.21029 Eigenvalues --- 0.21895 0.22424 0.22801 0.22887 0.23828 Eigenvalues --- 0.23905 0.24300 0.24357 0.24578 0.24998 Eigenvalues --- 0.25193 0.25816 0.25984 0.26972 0.27857 Eigenvalues --- 0.29004 0.29704 0.30885 0.31776 0.32592 Eigenvalues --- 0.33150 0.34199 0.34373 0.35004 0.35051 Eigenvalues --- 0.35316 0.35363 0.35400 0.35443 0.35469 Eigenvalues --- 0.35490 0.35611 0.35671 0.35747 0.35893 Eigenvalues --- 0.36008 0.36351 0.36611 0.41065 0.41572 Eigenvalues --- 0.42732 0.42908 0.44522 0.46070 0.46359 Eigenvalues --- 0.46906 0.48406 0.48591 0.49072 0.49803 Eigenvalues --- 0.50151 0.51565 0.51644 0.52623 0.53505 Eigenvalues --- 0.54653 0.56272 0.57091 0.58985 0.60344 Eigenvalues --- 0.64869 0.67485 1.30739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.86400023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.23865303D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 0.00000 0.00000 2.10609 A26 2.03701 0.00000 0.00000 0.00000 0.00000 2.03701 A27 2.14991 -0.00000 0.00000 0.00000 0.00000 2.14991 A28 1.94121 0.00000 0.00000 -0.00000 -0.00000 1.94121 A29 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A30 2.10265 -0.00000 0.00000 -0.00000 -0.00000 2.10265 A31 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A32 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A33 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A34 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A35 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A36 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A37 2.01938 0.00000 0.00000 -0.00000 -0.00000 2.01938 A38 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 A39 2.17784 0.00000 0.00000 0.00000 0.00000 2.17784 A40 2.15206 -0.00000 0.00000 0.00000 0.00000 2.15206 A41 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 A42 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A43 2.09115 0.00000 0.00000 -0.00000 -0.00000 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-2.05060 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 -0.00000 0.00000 -0.00001 -0.00001 -0.11765 D76 2.99893 -0.00000 0.00000 -0.00001 -0.00001 2.99892 D77 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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 0.000038 0.000004 NO Predicted change in Energy=-1.125280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295351 7.292381 2 9 0 -1.137264 7.903258 3.757324 3 9 0 3.818433 9.714447 3.897113 4 8 0 3.133873 5.686790 4.876766 5 1 0 3.390468 5.429203 3.965284 6 7 0 5.357700 7.367971 0.980745 7 7 0 4.538707 5.974592 2.543800 8 7 0 5.011183 7.105355 3.122096 9 7 0 2.005097 7.550189 8.468286 10 7 0 -0.404146 9.354707 15.459134 11 6 0 4.766634 6.183688 1.261126 12 6 0 5.489144 7.921440 2.171406 13 6 0 4.924870 7.275113 4.562743 14 6 0 3.516370 7.001187 5.052425 15 6 0 2.372892 8.051385 4.906464 16 6 0 1.033183 7.531597 4.539899 17 6 0 0.076968 8.365134 4.097084 18 6 0 0.271835 9.797725 4.214292 19 6 0 1.548550 10.216211 4.189064 20 6 0 2.585757 9.405061 4.366241 21 6 0 3.014528 7.630060 6.283709 22 6 0 2.263957 6.939212 7.351953 23 6 0 1.049622 5.495466 8.874052 24 6 0 1.314159 6.747662 9.348831 25 6 0 0.937958 7.291318 10.666855 26 6 0 0.268606 6.512028 11.616507 27 6 0 -0.078795 7.037732 12.848027 28 6 0 0.241605 8.363917 13.153342 29 6 0 0.910869 9.151719 12.213471 30 6 0 1.253474 8.616095 10.983778 31 6 0 -0.115833 8.912703 14.429332 32 1 0 4.496806 5.456316 0.509075 33 1 0 5.909595 8.892060 2.388615 34 1 0 0.829915 6.474734 4.644875 35 1 0 -0.578270 10.414996 4.498044 36 1 0 3.615469 8.436286 6.690829 37 1 0 0.527474 4.685069 9.359731 38 1 0 0.014670 5.481153 11.398172 39 1 0 -0.597102 6.426405 13.577594 40 1 0 1.158930 10.179853 12.450707 41 1 0 1.771746 9.219605 10.249467 42 1 0 5.255211 8.280378 4.805180 43 1 0 5.586404 6.550826 5.045180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220721 0.000000 3 F 5.967673 5.278151 0.000000 4 O 2.844517 4.940495 4.201234 0.000000 5 H 3.741708 5.163773 4.307101 0.981322 0.000000 6 N 7.591470 7.083818 4.047282 4.790695 4.066485 7 N 5.582219 6.116292 4.041876 2.738452 1.906965 8 N 5.633756 6.232460 2.971643 2.935215 2.479348 9 N 2.563262 5.673821 5.372878 4.200643 5.166707 10 N 9.355936 11.814251 12.314216 11.745540 12.724672 11 C 6.831497 6.636561 4.507080 3.998208 3.126587 12 C 6.899402 6.813571 2.997368 4.226102 3.719366 13 C 4.677097 6.147579 2.760003 2.414343 2.473607 14 C 3.359431 4.913992 2.964416 1.380145 1.915427 15 C 3.709884 3.696438 2.423665 2.484207 2.965994 16 C 3.605578 2.336963 3.596613 2.815971 3.210458 17 C 4.713305 1.342805 3.982361 4.138369 4.429034 18 C 5.633783 2.404866 3.561727 5.052714 5.373255 19 C 5.819255 3.570679 2.342941 4.847870 5.134023 20 C 5.125001 4.060428 1.354730 3.792969 4.076246 21 C 2.870411 4.867713 3.269062 2.402089 3.218727 22 C 1.744267 5.041730 4.696195 2.907209 3.875395 23 C 1.715764 6.063071 7.087738 4.512094 5.438745 24 C 2.544561 6.213680 6.692864 4.943295 5.918781 25 C 3.990885 7.240347 7.745843 6.397005 7.375183 26 C 4.709671 8.104242 9.079967 7.369862 8.334251 27 C 6.083392 9.192952 10.122848 8.699843 9.670898 28 C 6.771022 9.507819 10.014759 9.167002 10.146344 29 C 6.299686 8.789762 8.827933 8.412771 9.382863 30 C 4.983863 7.644959 7.616181 7.029390 7.998893 31 C 8.201207 10.768196 11.271596 10.593329 11.572606 32 H 7.345232 6.948481 5.483673 4.581204 3.629063 33 H 7.405471 7.246331 2.706444 4.916227 4.563251 34 H 3.021468 2.588092 4.470585 2.445986 2.848054 35 H 6.255863 2.677680 4.492537 6.023236 6.394752 36 H 3.736157 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671960 8.121899 5.281452 6.152278 38 H 4.435975 8.097907 9.415693 7.231905 8.163733 39 H 6.781259 9.945379 11.136421 9.495873 10.454264 40 H 7.123351 9.275252 8.969589 9.025109 9.977517 41 H 4.914456 7.234848 6.692249 6.572830 7.515210 42 H 5.277489 6.488756 2.223841 3.351403 3.508831 43 H 4.675130 6.978206 3.801615 2.605730 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633341 6.149486 0.000000 10 N 15.708907 14.235970 13.659718 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838148 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606466 13 C 3.609248 2.432408 1.453180 4.884056 12.306684 14 C 4.483704 2.896941 2.443663 3.775375 11.367018 15 C 4.978695 3.819163 3.322578 3.615666 10.989515 16 C 5.603196 4.324046 4.244565 4.046873 11.163303 17 C 6.212248 5.294761 5.184990 4.846568 11.415206 18 C 6.498119 5.967670 5.559062 5.113910 11.273850 19 C 5.737195 5.444196 4.775529 5.062395 11.470383 20 C 4.826488 4.347807 3.566404 4.539216 11.488879 21 C 5.803497 4.364701 3.775943 2.407842 9.942342 22 C 7.095588 5.405859 5.046439 1.298653 8.870162 23 C 9.185320 7.243988 7.167336 2.302057 7.769845 24 C 9.314498 7.569927 7.250390 1.377245 6.861856 25 C 10.647099 8.982381 8.576079 2.457541 5.387463 26 C 11.821630 10.041743 9.746748 3.742255 4.826925 27 C 13.057447 11.341458 10.977531 4.877228 3.506010 28 C 13.241542 11.693431 11.178495 5.071667 2.591397 29 C 12.211887 10.805456 10.181025 4.217659 3.507820 30 C 10.884078 9.434168 8.843572 2.833513 4.829292 31 C 14.601721 13.098210 12.546170 6.472160 1.157145 32 H 2.148962 2.100112 3.132378 8.598951 16.208672 33 H 2.146982 3.227234 2.130130 7.349021 14.522942 34 H 5.892755 4.291828 4.494390 4.141995 11.259012 35 H 7.542645 7.051221 6.639951 5.535677 11.013629 36 H 6.064794 4.910209 4.056508 2.556915 9.689374 37 H 10.036755 8.013100 8.054162 3.344692 7.737969 38 H 11.858787 9.955415 9.802888 4.102066 5.627721 39 H 13.965200 12.178887 11.884077 5.842890 3.486026 40 H 12.533809 11.280688 10.550610 4.846732 3.489227 41 H 10.109245 8.807014 8.109466 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111534 43 H 4.152067 2.772475 2.082459 5.053923 12.336892 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074974 3.610952 1.516145 0.000000 15 C 4.744132 4.148308 2.689486 1.559411 0.000000 16 C 5.148385 5.061356 3.900197 2.590412 1.483027 17 C 5.898672 5.761662 4.990705 3.821323 2.454547 18 C 6.479636 5.908819 5.304312 4.364642 2.818376 19 C 5.932127 4.986502 4.493243 3.867051 2.425010 20 C 4.977471 3.930406 3.169660 2.667489 1.472953 21 C 5.512550 4.808291 2.595596 1.470846 1.576710 22 C 6.628151 6.180993 3.869494 2.619200 2.688720 23 C 8.499792 8.397628 6.063998 4.791333 4.901583 24 C 8.811845 8.385922 6.018478 4.834575 4.749235 25 C 10.215348 9.658312 7.290810 6.184999 5.984884 26 C 11.294865 10.883491 8.486381 7.339919 7.198771 27 C 12.588242 12.073654 9.681887 8.584752 8.372973 28 C 12.909457 12.179301 9.844635 8.843414 8.523558 29 C 11.984573 11.104830 8.841238 7.917954 7.532635 30 C 10.620210 9.802109 7.517118 6.550540 6.205299 31 C 14.306909 13.514996 11.199998 10.235877 9.880315 32 H 1.080490 3.134472 4.463574 4.897950 5.530138 33 H 3.148471 1.079844 2.882886 4.049544 4.422054 34 H 5.199252 5.469865 4.173249 2.767722 2.221494 35 H 7.546497 6.960214 6.336214 5.359805 3.803001 36 H 5.990080 4.919442 2.755287 2.180298 2.208191 37 H 9.263030 9.314735 7.004035 5.731561 5.879561 38 H 11.217594 11.002640 8.605315 7.405465 7.369503 39 H 13.435920 13.014555 10.605660 9.483119 9.308594 40 H 12.417390 11.380475 9.210852 8.390234 7.932193 41 H 9.948690 8.986621 6.786905 5.913911 5.502163 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641268 3.735093 4.062465 3.636592 2.647859 22 C 3.126239 4.172571 4.688770 4.610250 3.885672 23 C 4.788630 5.656896 6.389659 6.669593 6.161574 24 C 4.880504 5.632735 6.062409 6.221653 5.788344 25 C 6.132404 6.712397 6.954233 7.133694 6.846961 26 C 7.190443 7.746770 8.098678 8.397984 8.142799 27 C 8.396748 8.852416 9.070936 9.366356 9.200259 28 C 8.689692 9.057754 9.053360 9.246479 9.153806 29 C 7.843689 8.196942 8.050624 8.119783 8.027979 30 C 6.538214 6.990974 6.941600 6.986815 6.796266 31 C 10.051297 10.348544 10.260633 10.456213 10.431050 32 H 5.705350 6.392964 7.101186 6.700085 5.841441 33 H 5.500752 6.100496 5.994803 4.900378 3.901548 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377972 3.701232 2.720762 37 H 5.620431 6.437491 7.258109 7.640152 7.172851 38 H 7.230325 7.850294 8.384930 8.760411 8.453141 39 H 9.249822 9.700161 9.989608 10.349442 10.190780 40 H 8.343258 8.616663 8.292858 8.270905 8.245891 41 H 5.999501 6.438495 6.245582 6.145854 5.942168 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704714 4.230319 32 H 6.345763 7.349121 9.047510 9.483570 10.918476 33 H 5.014560 6.460574 8.787324 8.611682 9.788197 34 H 2.965314 3.098465 4.346628 4.736685 6.078052 35 H 4.883919 5.320163 6.782422 6.368733 7.078879 36 H 1.084839 2.122475 4.471962 3.900314 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719954 4.035151 2.670400 2.141893 42 H 2.762177 4.151191 6.480620 6.206921 7.346846 43 H 3.051762 4.063336 6.029630 6.067309 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654243 12.787018 11.411521 33 H 11.074262 12.194205 12.177207 11.026444 9.779184 34 H 6.994291 8.272510 8.735509 8.028477 6.704217 35 H 8.162283 9.020953 8.932709 7.958719 6.975391 36 H 6.258318 7.315369 7.290559 6.190822 4.903138 37 H 2.915104 4.250976 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624816 9.730528 9.738328 8.632225 7.368967 43 H 8.453568 9.654843 9.879092 8.944813 7.635874 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464214 4.163290 0.000000 34 H 10.127869 5.620329 6.061132 0.000000 35 H 10.054909 8.139827 6.990094 4.186910 0.000000 36 H 8.604302 6.918892 4.896916 3.974031 5.129429 37 H 6.632314 9.730597 9.760249 5.052152 7.595442 38 H 4.580447 11.775508 11.294093 6.874507 8.503302 39 H 2.671844 14.059700 13.176107 9.046114 9.917028 40 H 2.673134 13.268602 11.201469 8.646801 8.143586 41 H 4.596565 10.791828 8.889436 6.311325 6.326958 42 H 11.039576 5.196829 2.577239 4.782185 6.219359 43 H 11.231932 4.791808 3.555723 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622510 2.247657 0.000000 39 H 8.319429 4.699712 2.453089 0.000000 40 H 6.500062 6.336049 4.949236 4.294402 0.000000 41 H 4.083725 4.785590 4.287524 4.948721 2.478523 42 H 2.503744 7.484763 8.875048 10.707102 8.879279 43 H 3.185547 6.905735 8.517566 10.538184 9.360246 41 42 43 41 H 0.000000 42 H 6.531228 0.000000 43 H 6.982737 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186507 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984724530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000025 -0.000022 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3325 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2114 1828. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000162 -0.000000303 2 9 0.000000415 0.000001497 -0.000000241 3 9 0.000000983 -0.000000244 0.000000378 4 8 -0.000000423 -0.000000133 -0.000000193 5 1 -0.000000532 -0.000000140 -0.000000049 6 7 0.000000493 -0.000000492 0.000000249 7 7 -0.000000230 -0.000000305 0.000000028 8 7 0.000000143 -0.000000595 0.000000176 9 7 -0.000000100 -0.000000131 -0.000000064 10 7 -0.000000132 0.000000000 -0.000000065 11 6 -0.000000016 -0.000000362 0.000000085 12 6 0.000000566 -0.000000700 0.000000362 13 6 0.000000151 -0.000000674 0.000000216 14 6 -0.000000135 -0.000000521 0.000000128 15 6 0.000000424 0.000000349 0.000000134 16 6 0.000000174 0.000000629 -0.000000123 17 6 0.000000474 0.000000976 -0.000000108 18 6 0.000001029 0.000000971 0.000000058 19 6 0.000001242 0.000000505 0.000000241 20 6 0.000000776 0.000000093 0.000000150 21 6 0.000000061 -0.000000219 0.000000042 22 6 -0.000000251 -0.000000072 -0.000000049 23 6 -0.000000865 0.000000170 -0.000000313 24 6 -0.000000561 0.000000067 -0.000000168 25 6 -0.000000421 0.000000046 -0.000000130 26 6 -0.000000782 0.000000177 -0.000000299 27 6 -0.000000710 0.000000189 -0.000000210 28 6 -0.000000289 0.000000028 -0.000000056 29 6 0.000000068 -0.000000097 0.000000075 30 6 -0.000000000 -0.000000138 0.000000019 31 6 -0.000000183 -0.000000001 -0.000000085 32 1 -0.000000215 -0.000000156 -0.000000034 33 1 0.000000856 -0.000000858 0.000000477 34 1 -0.000000207 0.000000694 -0.000000231 35 1 0.000001185 0.000001213 0.000000050 36 1 0.000000296 -0.000000484 0.000000235 37 1 -0.000001248 0.000000308 -0.000000434 38 1 -0.000001113 0.000000264 -0.000000407 39 1 -0.000000976 0.000000271 -0.000000366 40 1 0.000000401 -0.000000230 0.000000170 41 1 0.000000263 -0.000000205 0.000000121 42 1 0.000000428 -0.000000851 0.000000346 43 1 -0.000000209 -0.000001003 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000483 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 0.000000037 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= 6.37D-12 DEPred=-1.13D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00282 0.00307 0.00636 0.01049 Eigenvalues --- 0.01305 0.01503 0.01592 0.01630 0.01817 Eigenvalues --- 0.01903 0.01908 0.02003 0.02100 0.02114 Eigenvalues --- 0.02123 0.02163 0.02172 0.02201 0.02213 Eigenvalues --- 0.02225 0.02234 0.02248 0.02295 0.02408 Eigenvalues --- 0.02509 0.02552 0.02572 0.02608 0.02732 Eigenvalues --- 0.02899 0.03889 0.04567 0.05254 0.05706 Eigenvalues --- 0.05865 0.05894 0.06557 0.06742 0.07484 Eigenvalues --- 0.08151 0.08377 0.09254 0.10436 0.12058 Eigenvalues --- 0.13054 0.14476 0.15649 0.15849 0.15991 Eigenvalues --- 0.16000 0.16002 0.16008 0.16035 0.16128 Eigenvalues --- 0.16582 0.17822 0.18841 0.19794 0.21006 Eigenvalues --- 0.21890 0.22463 0.22758 0.22896 0.23846 Eigenvalues --- 0.23888 0.24276 0.24363 0.24565 0.24998 Eigenvalues --- 0.25218 0.25807 0.26127 0.26945 0.27923 Eigenvalues --- 0.29064 0.29739 0.30764 0.31789 0.32624 Eigenvalues --- 0.33152 0.34275 0.34373 0.35000 0.35064 Eigenvalues --- 0.35313 0.35365 0.35416 0.35469 0.35493 Eigenvalues --- 0.35501 0.35632 0.35694 0.35744 0.35897 Eigenvalues --- 0.36010 0.36358 0.36675 0.41099 0.41393 Eigenvalues --- 0.42687 0.42820 0.44542 0.46070 0.46320 Eigenvalues --- 0.46883 0.48212 0.48537 0.49068 0.49880 Eigenvalues --- 0.50372 0.51425 0.51637 0.52604 0.53585 Eigenvalues --- 0.54603 0.56300 0.57278 0.59041 0.60384 Eigenvalues --- 0.64834 0.67428 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.73433211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32408267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 -0.00000 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3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.048902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295346 7.292383 2 9 0 -1.137259 7.903301 3.757342 3 9 0 3.818457 9.714437 3.897116 4 8 0 3.133857 5.686786 4.876760 5 1 0 3.390439 5.429204 3.965271 6 7 0 5.357708 7.367964 0.980743 7 7 0 4.538669 5.974597 2.543785 8 7 0 5.011178 7.105342 3.122091 9 7 0 2.005101 7.550184 8.468287 10 7 0 -0.404179 9.354713 15.459120 11 6 0 4.766606 6.183696 1.261113 12 6 0 5.489165 7.921419 2.171408 13 6 0 4.924870 7.275092 4.562739 14 6 0 3.516368 7.001178 5.052423 15 6 0 2.372901 8.051391 4.906473 16 6 0 1.033186 7.531617 4.539912 17 6 0 0.076979 8.365164 4.097097 18 6 0 0.271860 9.797753 4.214305 19 6 0 1.548580 10.216225 4.189075 20 6 0 2.585779 9.405064 4.366249 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263962 6.939206 7.351955 23 6 0 1.049625 5.495462 8.874053 24 6 0 1.314162 6.747658 9.348832 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268677 6.512001 11.616536 27 6 0 -0.078733 7.037706 12.848053 28 6 0 0.241589 8.363918 13.153335 29 6 0 0.910785 9.151744 12.213435 30 6 0 1.253399 8.616117 10.983746 31 6 0 -0.115858 8.912706 14.429321 32 1 0 4.496757 5.456338 0.509056 33 1 0 5.909645 8.892026 2.388625 34 1 0 0.829906 6.474756 4.644889 35 1 0 -0.578237 10.415034 4.498059 36 1 0 3.615490 8.436267 6.690835 37 1 0 0.527469 4.685067 9.359730 38 1 0 0.014807 5.481103 11.398229 39 1 0 -0.596985 6.426360 13.577643 40 1 0 1.158786 10.179898 12.450646 41 1 0 1.771618 9.219646 10.249413 42 1 0 5.255223 8.280352 4.805181 43 1 0 5.586398 6.550795 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940493 4.201232 0.000000 5 H 3.741706 5.163763 4.307094 0.981322 0.000000 6 N 7.591474 7.083833 4.047278 4.790701 4.066491 7 N 5.582213 6.116272 4.041857 2.738449 1.906963 8 N 5.633753 6.232460 2.971636 2.935217 2.479352 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814213 12.314220 11.745542 12.724673 11 C 6.831497 6.636552 4.507064 3.998210 3.126590 12 C 6.899406 6.813590 2.997373 4.226108 3.719373 13 C 4.677091 6.147579 2.760001 2.414343 2.473610 14 C 3.359428 4.913991 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423666 2.484209 2.965992 16 C 3.605585 2.336963 3.596613 2.815971 3.210451 17 C 4.713317 1.342805 3.982360 4.138368 4.429025 18 C 5.633798 2.404866 3.561727 5.052715 5.373246 19 C 5.819264 3.570678 2.342941 4.847869 5.134014 20 C 5.125007 4.060428 1.354729 3.792968 4.076239 21 C 2.870410 4.867713 3.269065 2.402090 3.218726 22 C 1.744267 5.041729 4.696198 2.907210 3.875395 23 C 1.715764 6.063076 7.087742 4.512093 5.438744 24 C 2.544561 6.213674 6.692868 4.943296 5.918781 25 C 3.990885 7.240332 7.745847 6.397006 7.375183 26 C 4.709670 8.104277 9.079977 7.369859 8.334249 27 C 6.083391 9.192973 10.122858 8.699841 9.670896 28 C 6.771021 9.507790 10.014763 9.167003 10.146345 29 C 6.299686 8.789688 8.827930 8.412776 9.382867 30 C 4.983863 7.644885 7.616177 7.029395 7.998896 31 C 8.201207 10.768162 11.271600 10.593330 11.572608 32 H 7.345231 6.948462 5.483653 4.581205 3.629063 33 H 7.405478 7.246366 2.706468 4.916236 4.563260 34 H 3.021471 2.588092 4.470585 2.445987 2.848051 35 H 6.255881 2.677680 4.492537 6.023238 6.394744 36 H 3.736155 5.610531 3.078925 3.329037 4.064698 37 H 2.446090 6.671964 8.121903 5.281450 6.152277 38 H 4.435974 8.097991 9.415708 7.231897 8.163727 39 H 6.781258 9.945430 11.136435 9.495869 10.454261 40 H 7.123350 9.275142 8.969581 9.025116 9.977522 41 H 4.914456 7.234730 6.692238 6.572838 7.515216 42 H 5.277483 6.488756 2.223843 3.351403 3.508833 43 H 4.675120 6.978204 3.801615 2.605730 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708913 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483709 2.896935 2.443663 3.775375 11.367021 15 C 4.978705 3.819151 3.322579 3.615661 10.989504 16 C 5.603210 4.324032 4.244567 4.046863 11.163280 17 C 6.212260 5.294740 5.184989 4.846560 11.415178 18 C 6.498126 5.967647 5.559059 5.113907 11.273827 19 C 5.737198 5.444172 4.775524 5.062394 11.470370 20 C 4.826491 4.347788 3.566400 4.539216 11.488872 21 C 5.803501 4.364695 3.775942 2.407843 9.942344 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243983 7.167335 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861855 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041735 9.746742 3.742255 4.826925 27 C 13.057450 11.341452 10.977527 4.877228 3.506011 28 C 13.241548 11.693430 11.178499 5.071668 2.591397 29 C 12.211895 10.805459 10.181037 4.217660 3.507820 30 C 10.884085 9.434170 8.843583 2.833514 4.829292 31 C 14.601727 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892774 4.291821 4.494395 4.141980 11.258984 35 H 7.542651 7.051198 6.639948 5.535676 11.013603 36 H 6.064796 4.910204 4.056506 2.556918 9.689381 37 H 10.036760 8.013096 8.054161 3.344692 7.737967 38 H 11.858788 9.955403 9.802874 4.102064 5.627721 39 H 13.965203 12.178878 11.884068 5.842889 3.486026 40 H 12.533818 11.280694 10.550629 4.846734 3.489227 41 H 10.109254 8.807021 8.109485 2.452351 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111544 43 H 4.152064 2.772484 2.082459 5.053928 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744129 4.148322 2.689487 1.559412 0.000000 16 C 5.148382 5.061374 3.900197 2.590411 1.483027 17 C 5.898662 5.761680 4.990705 3.821323 2.454547 18 C 6.479621 5.908835 5.304312 4.364643 2.818377 19 C 5.932111 4.986514 4.493241 3.867051 2.425009 20 C 4.977458 3.930417 3.169659 2.667490 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576709 22 C 6.628150 6.180999 3.869493 2.619200 2.688718 23 C 8.499792 8.397633 6.063995 4.791332 4.901584 24 C 8.811845 8.385928 6.018478 4.834574 4.749231 25 C 10.215348 9.658319 7.290813 6.184999 5.984878 26 C 11.294863 10.883492 8.486371 7.339916 7.198780 27 C 12.588241 12.073657 9.681881 8.584749 8.372978 28 C 12.909457 12.179309 9.844643 8.843416 8.523549 29 C 11.984574 11.104845 8.841258 7.917960 7.532613 30 C 10.620211 9.802123 7.517139 6.550545 6.205276 31 C 14.306909 13.515006 11.200007 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049555 4.422079 34 H 5.199256 5.469885 4.173250 2.767722 2.221494 35 H 7.546482 6.960229 6.336214 5.359806 3.803002 36 H 5.990077 4.919446 2.755285 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731559 5.879562 38 H 11.217591 11.002635 8.605291 7.405458 7.369524 39 H 13.435918 13.014555 10.605645 9.483115 9.308606 40 H 12.417393 11.380494 9.210883 8.390242 7.932160 41 H 9.948692 8.986641 6.786939 5.913920 5.502124 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889204 3.185369 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328590 0.000000 21 C 2.641266 3.735094 4.062469 3.636595 2.647861 22 C 3.126236 4.172571 4.688774 4.610253 3.885674 23 C 4.788631 5.656902 6.389670 6.669601 6.161580 24 C 4.880497 5.632731 6.062412 6.221655 5.788346 25 C 6.132393 6.712387 6.954230 7.133693 6.846961 26 C 7.190459 7.746801 8.098716 8.398012 8.142816 27 C 8.396756 8.852435 9.070963 9.366377 9.200272 28 C 8.689672 9.057733 9.053345 9.246470 9.153802 29 C 7.843644 8.196882 8.050567 8.119745 8.027958 30 C 6.538167 6.990913 6.941542 6.986775 6.796245 31 C 10.051275 10.348519 10.260614 10.456202 10.431044 32 H 5.705340 6.392945 7.101162 6.700060 5.841422 33 H 5.500782 6.100529 5.994836 4.900409 3.901575 34 H 1.081341 2.107277 3.396929 3.837036 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387892 4.377979 3.701238 2.720767 37 H 5.620431 6.437496 7.258119 7.640159 7.172856 38 H 7.230368 7.850362 8.385005 8.760464 8.453172 39 H 9.249846 9.700203 9.989659 10.349480 10.190802 40 H 8.343194 8.616574 8.292767 8.270841 8.245857 41 H 5.999427 6.438395 6.245479 6.145780 5.942126 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014571 6.460585 8.787333 8.611692 9.788208 34 H 2.965310 3.098457 4.346622 4.736671 6.078034 35 H 4.883924 5.320169 6.782437 6.368738 7.078877 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051761 4.063336 6.029625 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074266 12.194211 12.177221 11.026465 9.779205 34 H 6.994299 8.272510 8.735484 8.028430 6.704168 35 H 8.162331 9.020989 8.932692 7.958650 6.975323 36 H 6.258314 7.315367 7.290566 6.190836 4.903153 37 H 2.915104 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632247 7.368988 43 H 8.453550 9.654831 9.879105 8.944848 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127842 5.620328 6.061161 0.000000 35 H 10.054887 8.139802 6.990127 4.186910 0.000000 36 H 8.604309 6.918887 4.896924 3.974028 5.129438 37 H 6.632312 9.730597 9.760257 5.052145 7.595456 38 H 4.580447 11.775507 11.294090 6.874542 8.503395 39 H 2.671844 14.059698 13.176109 9.046129 9.917092 40 H 2.673134 13.268596 11.201497 8.646738 8.143475 41 H 4.596565 10.791822 8.889465 6.311254 6.326835 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231947 4.791815 3.555711 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500082 6.336046 4.949236 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875023 10.707087 8.879313 43 H 3.185545 6.905730 8.517524 10.538159 9.360299 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982797 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987125115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000035 0.000030 -0.000019 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3325 1223. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000897 0.000000060 -0.000000238 2 9 0.000000334 0.000001449 -0.000000271 3 9 0.000001132 -0.000000260 0.000000333 4 8 -0.000000505 -0.000000219 -0.000000330 5 1 -0.000000535 -0.000000049 0.000000130 6 7 0.000000507 -0.000000409 0.000000064 7 7 -0.000000133 -0.000000366 -0.000000063 8 7 0.000000198 -0.000000496 0.000000251 9 7 -0.000000162 -0.000000099 -0.000000032 10 7 -0.000000101 -0.000000054 -0.000000108 11 6 -0.000000152 -0.000000522 0.000000262 12 6 0.000000511 -0.000000721 0.000000461 13 6 0.000000040 -0.000000776 0.000000152 14 6 -0.000000034 0.000000117 0.000000034 15 6 0.000000366 -0.000000210 -0.000000322 16 6 0.000000163 0.000000767 -0.000000055 17 6 0.000000543 0.000001072 -0.000000081 18 6 0.000001017 0.000000780 0.000000136 19 6 0.000001102 0.000000895 0.000000072 20 6 0.000000793 -0.000000116 0.000000482 21 6 0.000000080 -0.000000393 0.000000336 22 6 -0.000000175 -0.000000020 -0.000000110 23 6 -0.000000862 0.000000204 -0.000000439 24 6 -0.000000498 0.000000057 -0.000000088 25 6 -0.000000427 0.000000084 -0.000000123 26 6 -0.000000749 0.000000153 -0.000000363 27 6 -0.000000730 0.000000274 -0.000000131 28 6 -0.000000309 -0.000000054 -0.000000038 29 6 0.000000072 -0.000000028 0.000000136 30 6 -0.000000027 -0.000000205 0.000000000 31 6 -0.000000206 0.000000074 -0.000000090 32 1 -0.000000164 -0.000000132 -0.000000042 33 1 0.000000846 -0.000000801 0.000000501 34 1 -0.000000166 0.000000708 -0.000000269 35 1 0.000001238 0.000001200 0.000000061 36 1 0.000000298 -0.000000439 0.000000185 37 1 -0.000001237 0.000000295 -0.000000437 38 1 -0.000001164 0.000000285 -0.000000411 39 1 -0.000001002 0.000000279 -0.000000390 40 1 0.000000440 -0.000000264 0.000000183 41 1 0.000000313 -0.000000204 0.000000125 42 1 0.000000421 -0.000000883 0.000000363 43 1 -0.000000180 -0.000001034 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000051 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= -7.28D-12 DEPred=-2.05D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00091 0.00271 0.00332 0.00685 0.01071 Eigenvalues --- 0.01307 0.01499 0.01593 0.01651 0.01817 Eigenvalues --- 0.01906 0.01909 0.01996 0.02101 0.02115 Eigenvalues --- 0.02123 0.02170 0.02174 0.02209 0.02215 Eigenvalues --- 0.02233 0.02238 0.02252 0.02319 0.02408 Eigenvalues --- 0.02513 0.02551 0.02581 0.02609 0.02735 Eigenvalues --- 0.02894 0.03903 0.04530 0.05256 0.05711 Eigenvalues --- 0.05864 0.05900 0.06570 0.06746 0.07484 Eigenvalues --- 0.08276 0.08522 0.09247 0.10457 0.12058 Eigenvalues --- 0.13130 0.14188 0.15722 0.15845 0.15992 Eigenvalues --- 0.16000 0.16002 0.16007 0.16031 0.16110 Eigenvalues --- 0.16636 0.17819 0.18814 0.19771 0.21021 Eigenvalues --- 0.21950 0.22514 0.22699 0.22916 0.23867 Eigenvalues --- 0.23905 0.24319 0.24365 0.24570 0.24998 Eigenvalues --- 0.25205 0.25808 0.26007 0.27009 0.28011 Eigenvalues --- 0.28990 0.29731 0.30838 0.31802 0.32590 Eigenvalues --- 0.33163 0.34232 0.34367 0.35010 0.35070 Eigenvalues --- 0.35315 0.35366 0.35414 0.35468 0.35490 Eigenvalues --- 0.35523 0.35616 0.35716 0.35748 0.35897 Eigenvalues --- 0.36010 0.36361 0.36687 0.41066 0.41887 Eigenvalues --- 0.42741 0.43096 0.44832 0.46069 0.46335 Eigenvalues --- 0.46876 0.48294 0.48537 0.49270 0.49848 Eigenvalues --- 0.50282 0.51530 0.51654 0.52654 0.53735 Eigenvalues --- 0.54675 0.56282 0.57405 0.59079 0.60479 Eigenvalues --- 0.64842 0.67595 1.30597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.27538271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55950 0.44050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 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-0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000020 0.000004 NO Predicted change in Energy=-1.184379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295345 7.292384 2 9 0 -1.137261 7.903282 3.757340 3 9 0 3.818448 9.714440 3.897118 4 8 0 3.133866 5.686786 4.876763 5 1 0 3.390451 5.429203 3.965276 6 7 0 5.357703 7.367970 0.980742 7 7 0 4.538679 5.974599 2.543788 8 7 0 5.011178 7.105349 3.122091 9 7 0 2.005103 7.550185 8.468287 10 7 0 -0.404174 9.354715 15.459121 11 6 0 4.766612 6.183697 1.261115 12 6 0 5.489157 7.921429 2.171406 13 6 0 4.924871 7.275099 4.562739 14 6 0 3.516371 7.001180 5.052424 15 6 0 2.372899 8.051386 4.906470 16 6 0 1.033186 7.531607 4.539908 17 6 0 0.076975 8.365150 4.097096 18 6 0 0.271851 9.797740 4.214305 19 6 0 1.548569 10.216219 4.189074 20 6 0 2.585770 9.405062 4.366248 21 6 0 3.014537 7.630054 6.283711 22 6 0 2.263964 6.939206 7.351955 23 6 0 1.049629 5.495461 8.874054 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268646 6.512013 11.616523 27 6 0 -0.078763 7.037719 12.848040 28 6 0 0.241592 8.363920 13.153335 29 6 0 0.910819 9.151734 12.213448 30 6 0 1.253432 8.616108 10.983759 31 6 0 -0.115854 8.912708 14.429322 32 1 0 4.496768 5.456336 0.509059 33 1 0 5.909628 8.892039 2.388622 34 1 0 0.829911 6.474745 4.644885 35 1 0 -0.578250 10.415016 4.498059 36 1 0 3.615483 8.436274 6.690832 37 1 0 0.527477 4.685066 9.359732 38 1 0 0.014748 5.481125 11.398204 39 1 0 -0.597040 6.426382 13.577620 40 1 0 1.158845 10.179880 12.450670 41 1 0 1.771675 9.219628 10.249436 42 1 0 5.255220 8.280361 4.805180 43 1 0 5.586402 6.550805 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083827 4.047280 4.790701 4.066491 7 N 5.582215 6.116275 4.041862 2.738450 1.906965 8 N 5.633754 6.232459 2.971638 2.935217 2.479351 9 N 2.563262 5.673812 5.372877 4.200644 5.166707 10 N 9.355936 11.814219 12.314214 11.745541 12.724672 11 C 6.831498 6.636552 4.507069 3.998211 3.126590 12 C 6.899405 6.813584 2.997372 4.226107 3.719372 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210452 17 C 4.713313 1.342805 3.982361 4.138369 4.429027 18 C 5.633791 2.404866 3.561727 5.052714 5.373248 19 C 5.819261 3.570679 2.342941 4.847870 5.134017 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870411 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063073 7.087739 4.512093 5.438744 24 C 2.544561 6.213674 6.692864 4.943295 5.918781 25 C 3.990885 7.240333 7.745843 6.397005 7.375183 26 C 4.709671 8.104256 9.079970 7.369861 8.334249 27 C 6.083392 9.192956 10.122850 8.699842 9.670897 28 C 6.771022 9.507794 10.014757 9.167003 10.146344 29 C 6.299686 8.789712 8.827927 8.412774 9.382865 30 C 4.983863 7.644911 7.616175 7.029393 7.998894 31 C 8.201207 10.768166 11.271594 10.593330 11.572607 32 H 7.345232 6.948464 5.483658 4.581205 3.629065 33 H 7.405476 7.246356 2.706462 4.916234 4.563259 34 H 3.021471 2.588092 4.470585 2.445987 2.848049 35 H 6.255874 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281451 6.152277 38 H 4.435974 8.097949 9.415700 7.231901 8.163730 39 H 6.781259 9.945399 11.136426 9.495871 10.454262 40 H 7.123350 9.275181 8.969581 9.025113 9.977519 41 H 4.914456 7.234776 6.692239 6.572834 7.515212 42 H 5.277485 6.488757 2.223843 3.351403 3.508832 43 H 4.675124 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606472 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819151 3.322577 3.615663 10.989506 16 C 5.603203 4.324032 4.244564 4.046866 11.163285 17 C 6.212255 5.294743 5.184987 4.846561 11.415181 18 C 6.498123 5.967651 5.559058 5.113905 11.273827 19 C 5.737196 5.444177 4.775524 5.062392 11.470368 20 C 4.826490 4.347791 3.566400 4.539214 11.488870 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041739 9.746745 3.742255 4.826925 27 C 13.057449 11.341455 10.977530 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805457 10.181033 4.217660 3.507820 30 C 10.884082 9.434168 8.843578 2.833514 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522952 34 H 5.892766 4.291819 4.494391 4.141986 11.258992 35 H 7.542648 7.051201 6.639947 5.535673 11.013602 36 H 6.064795 4.910205 4.056506 2.556917 9.689379 37 H 10.036760 8.013098 8.054162 3.344692 7.737968 38 H 11.858789 9.955409 9.802881 4.102065 5.627721 39 H 13.965203 12.178882 11.884073 5.842890 3.486026 40 H 12.533814 11.280690 10.550621 4.846733 3.489227 41 H 10.109249 8.807016 8.109476 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772481 2.082459 5.053928 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900196 2.590412 1.483027 17 C 5.898662 5.761674 4.990705 3.821323 2.454547 18 C 6.479622 5.908829 5.304312 4.364642 2.818376 19 C 5.932114 4.986510 4.493242 3.867052 2.425010 20 C 4.977460 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834575 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294864 10.883493 8.486377 7.339918 7.198775 27 C 12.588241 12.073657 9.681886 8.584751 8.372974 28 C 12.909456 12.179306 9.844642 8.843415 8.523552 29 C 11.984573 11.104839 8.841251 7.917958 7.532621 30 C 10.620210 9.802118 7.517131 6.550543 6.205285 31 C 14.306909 13.515002 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199251 5.469878 4.173249 2.767722 2.221494 35 H 7.546483 6.960224 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004034 5.731560 5.879562 38 H 11.217593 11.002638 8.605303 7.405461 7.369514 39 H 13.435920 13.014556 10.605654 9.483117 9.308599 40 H 12.417390 11.380486 9.210871 8.390238 7.932173 41 H 9.948690 8.986632 6.786925 5.913916 5.502140 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669597 6.161577 24 C 4.880499 5.632731 6.062408 6.221652 5.788344 25 C 6.132395 6.712387 6.954226 7.133690 6.846959 26 C 7.190450 7.746783 8.098694 8.397996 8.142806 27 C 8.396750 8.852420 9.070944 9.366363 9.200263 28 C 8.689677 9.057735 9.053343 9.246468 9.153800 29 C 7.843660 8.196901 8.050584 8.119755 8.027963 30 C 6.538185 6.990934 6.941561 6.986787 6.796251 31 C 10.051280 10.348521 10.260612 10.456199 10.431042 32 H 5.705339 6.392947 7.101166 6.700065 5.841425 33 H 5.500772 6.100520 5.994827 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230347 7.850328 8.384967 8.760438 8.453156 39 H 9.249832 9.700178 9.989629 10.349458 10.190789 40 H 8.343218 8.616605 8.292798 8.270862 8.245868 41 H 5.999457 6.438434 6.245518 6.145808 5.942141 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098461 4.346625 4.736677 6.078041 35 H 4.883921 5.320165 6.782429 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074266 12.194210 12.177216 11.026457 9.779197 34 H 6.994294 8.272508 8.735493 8.028448 6.704188 35 H 8.162303 9.020964 8.932689 7.958670 6.975344 36 H 6.258316 7.315368 7.290564 6.190830 4.903146 37 H 2.915105 4.250976 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624811 9.730525 9.738333 8.632239 7.368980 43 H 8.453562 9.654841 9.879105 8.944838 7.635898 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127850 5.620324 6.061151 0.000000 35 H 10.054885 8.139805 6.990117 4.186910 0.000000 36 H 8.604306 6.918888 4.896922 3.974029 5.129432 37 H 6.632313 9.730598 9.760254 5.052149 7.595448 38 H 4.580447 11.775508 11.294093 6.874525 8.503348 39 H 2.671844 14.059699 13.176110 9.046120 9.917055 40 H 2.673134 13.268596 11.201486 8.646763 8.143513 41 H 4.596565 10.791822 8.889453 6.311283 6.326882 42 H 11.039583 5.196828 2.577238 4.782186 6.219361 43 H 11.231946 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500074 6.336048 4.949236 4.294402 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875035 10.707095 8.879300 43 H 3.185548 6.905733 8.517546 10.538175 9.360281 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982774 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988008879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000021 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2540 1761. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 0.000000104 -0.000000285 2 9 0.000000411 0.000001512 -0.000000246 3 9 0.000000960 -0.000000301 0.000000371 4 8 -0.000000497 -0.000000156 -0.000000134 5 1 -0.000000514 -0.000000124 -0.000000112 6 7 0.000000470 -0.000000491 0.000000311 7 7 -0.000000243 -0.000000379 0.000000016 8 7 0.000000216 -0.000000565 0.000000213 9 7 -0.000000156 -0.000000123 0.000000002 10 7 -0.000000116 -0.000000023 -0.000000113 11 6 -0.000000008 -0.000000332 0.000000087 12 6 0.000000535 -0.000000681 0.000000263 13 6 0.000000101 -0.000000710 0.000000189 14 6 -0.000000053 -0.000000287 0.000000062 15 6 0.000000388 0.000000220 0.000000095 16 6 0.000000183 0.000000639 -0.000000092 17 6 0.000000432 0.000000918 -0.000000123 18 6 0.000001056 0.000001058 0.000000030 19 6 0.000001262 0.000000389 0.000000251 20 6 0.000000836 0.000000187 0.000000186 21 6 0.000000058 -0.000000220 0.000000105 22 6 -0.000000281 -0.000000060 -0.000000057 23 6 -0.000000922 0.000000226 -0.000000324 24 6 -0.000000501 0.000000045 -0.000000134 25 6 -0.000000441 0.000000027 -0.000000142 26 6 -0.000000707 0.000000172 -0.000000347 27 6 -0.000000708 -0.000000072 -0.000000295 28 6 -0.000000250 -0.000000028 -0.000000194 29 6 0.000000137 0.000000029 -0.000000141 30 6 -0.000000040 -0.000000163 -0.000000043 31 6 -0.000000301 0.000000187 0.000000335 32 1 -0.000000199 -0.000000152 -0.000000022 33 1 0.000000874 -0.000000865 0.000000478 34 1 -0.000000196 0.000000682 -0.000000231 35 1 0.000001166 0.000001226 0.000000065 36 1 0.000000317 -0.000000500 0.000000212 37 1 -0.000001229 0.000000324 -0.000000447 38 1 -0.000001065 0.000000278 -0.000000365 39 1 -0.000000946 0.000000246 -0.000000289 40 1 0.000000357 -0.000000167 0.000000189 41 1 0.000000211 -0.000000191 0.000000125 42 1 0.000000426 -0.000000861 0.000000349 43 1 -0.000000197 -0.000001018 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000482 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 0.000000092 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -2.18D-11 DEPred=-1.18D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00290 0.00322 0.00642 0.01080 Eigenvalues --- 0.01282 0.01530 0.01573 0.01600 0.01817 Eigenvalues --- 0.01905 0.01907 0.02003 0.02099 0.02117 Eigenvalues --- 0.02123 0.02163 0.02172 0.02193 0.02213 Eigenvalues --- 0.02224 0.02234 0.02250 0.02308 0.02396 Eigenvalues --- 0.02516 0.02553 0.02582 0.02603 0.02746 Eigenvalues --- 0.02874 0.03838 0.04669 0.05269 0.05721 Eigenvalues --- 0.05859 0.05895 0.06549 0.06756 0.07475 Eigenvalues --- 0.08214 0.08390 0.09257 0.10323 0.11823 Eigenvalues --- 0.13075 0.14496 0.15624 0.15856 0.15991 Eigenvalues --- 0.16001 0.16002 0.16008 0.16035 0.16125 Eigenvalues --- 0.16582 0.17804 0.18915 0.19806 0.21000 Eigenvalues --- 0.21842 0.22376 0.22748 0.22914 0.23849 Eigenvalues --- 0.23905 0.24296 0.24371 0.24560 0.24999 Eigenvalues --- 0.25213 0.25833 0.26167 0.26940 0.27906 Eigenvalues --- 0.29157 0.29717 0.30791 0.31765 0.32630 Eigenvalues --- 0.33146 0.34294 0.34378 0.35008 0.35072 Eigenvalues --- 0.35324 0.35366 0.35415 0.35469 0.35493 Eigenvalues --- 0.35520 0.35640 0.35692 0.35754 0.35893 Eigenvalues --- 0.36009 0.36372 0.36686 0.41069 0.41474 Eigenvalues --- 0.42681 0.42792 0.44463 0.46076 0.46349 Eigenvalues --- 0.46897 0.48363 0.48625 0.48999 0.49917 Eigenvalues --- 0.50255 0.51489 0.51647 0.52590 0.53570 Eigenvalues --- 0.54638 0.56296 0.57134 0.59077 0.60292 Eigenvalues --- 0.64840 0.67526 1.32149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.25547726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29755 0.70245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.629034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295345 7.292382 2 9 0 -1.137258 7.903303 3.757342 3 9 0 3.818460 9.714438 3.897124 4 8 0 3.133859 5.686784 4.876760 5 1 0 3.390442 5.429202 3.965273 6 7 0 5.357701 7.367967 0.980741 7 7 0 4.538672 5.974596 2.543785 8 7 0 5.011177 7.105342 3.122090 9 7 0 2.005104 7.550182 8.468287 10 7 0 -0.404182 9.354716 15.459118 11 6 0 4.766605 6.183696 1.261113 12 6 0 5.489158 7.921423 2.171407 13 6 0 4.924871 7.275090 4.562739 14 6 0 3.516370 7.001177 5.052424 15 6 0 2.372903 8.051388 4.906472 16 6 0 1.033187 7.531616 4.539910 17 6 0 0.076980 8.365164 4.097098 18 6 0 0.271863 9.797753 4.214310 19 6 0 1.548583 10.216226 4.189080 20 6 0 2.585781 9.405064 4.366253 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049624 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268679 6.512000 11.616537 27 6 0 -0.078733 7.037707 12.848053 28 6 0 0.241588 8.363920 13.153333 29 6 0 0.910783 9.151745 12.213433 30 6 0 1.253398 8.616117 10.983745 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496757 5.456338 0.509055 33 1 0 5.909634 8.892031 2.388624 34 1 0 0.829908 6.474755 4.644884 35 1 0 -0.578235 10.415033 4.498065 36 1 0 3.615489 8.436267 6.690835 37 1 0 0.527467 4.685068 9.359729 38 1 0 0.014809 5.481102 11.398230 39 1 0 -0.596984 6.426362 13.577644 40 1 0 1.158783 10.179899 12.450643 41 1 0 1.771617 9.219646 10.249411 42 1 0 5.255225 8.280349 4.805182 43 1 0 5.586399 6.550791 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163765 4.307097 0.981322 0.000000 6 N 7.591474 7.083825 4.047280 4.790701 4.066491 7 N 5.582215 6.116274 4.041862 2.738450 1.906965 8 N 5.633754 6.232458 2.971638 2.935217 2.479352 9 N 2.563262 5.673811 5.372876 4.200644 5.166707 10 N 9.355936 11.814210 12.314211 11.745542 12.724673 11 C 6.831498 6.636550 4.507069 3.998211 3.126591 12 C 6.899405 6.813582 2.997372 4.226107 3.719372 13 C 4.677093 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138368 4.429027 18 C 5.633794 2.404866 3.561727 5.052714 5.373247 19 C 5.819264 3.570680 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063075 7.087738 4.512093 5.438744 24 C 2.544561 6.213674 6.692863 4.943295 5.918781 25 C 3.990885 7.240332 7.745841 6.397006 7.375183 26 C 4.709671 8.104278 9.079971 7.369859 8.334248 27 C 6.083392 9.192973 10.122851 8.699841 9.670896 28 C 6.771022 9.507788 10.014755 9.167003 10.146344 29 C 6.299686 8.789685 8.827921 8.412775 9.382866 30 C 4.983863 7.644883 7.616169 7.029394 7.998895 31 C 8.201207 10.768159 11.271591 10.593330 11.572607 32 H 7.345233 6.948462 5.483659 4.581206 3.629065 33 H 7.405475 7.246354 2.706461 4.916233 4.563259 34 H 3.021473 2.588092 4.470586 2.445987 2.848050 35 H 6.255877 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.097993 9.415704 7.231898 8.163728 39 H 6.781259 9.945430 11.136429 9.495870 10.454261 40 H 7.123350 9.275138 8.969572 9.025115 9.977521 41 H 4.914456 7.234727 6.692229 6.572837 7.515214 42 H 5.277484 6.488758 2.223842 3.351403 3.508832 43 H 4.675122 6.978204 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708910 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483707 2.896936 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989504 16 C 5.603202 4.324032 4.244564 4.046865 11.163280 17 C 6.212253 5.294742 5.184987 4.846561 11.415175 18 C 6.498120 5.967650 5.559057 5.113905 11.273820 19 C 5.737194 5.444177 4.775523 5.062392 11.470363 20 C 4.826488 4.347791 3.566400 4.539213 11.488867 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041737 9.746742 3.742255 4.826925 27 C 13.057448 11.341454 10.977527 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071668 2.591397 29 C 12.211892 10.805459 10.181037 4.217660 3.507820 30 C 10.884082 9.434171 8.843583 2.833514 4.829293 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349028 14.522952 34 H 5.892765 4.291819 4.494391 4.141985 11.258987 35 H 7.542645 7.051200 6.639946 5.535673 11.013594 36 H 6.064794 4.910205 4.056506 2.556917 9.689381 37 H 10.036760 8.013098 8.054162 3.344692 7.737967 38 H 11.858787 9.955405 9.802874 4.102064 5.627721 39 H 13.965201 12.178879 11.884069 5.842889 3.486026 40 H 12.533815 11.280695 10.550627 4.846734 3.489227 41 H 10.109251 8.807021 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152065 2.772481 2.082459 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744125 4.148315 2.689486 1.559411 0.000000 16 C 5.148379 5.061367 3.900196 2.590412 1.483027 17 C 5.898660 5.761672 4.990704 3.821323 2.454547 18 C 6.479620 5.908827 5.304311 4.364642 2.818376 19 C 5.932112 4.986508 4.493243 3.867052 2.425011 20 C 4.977459 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869494 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018479 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294863 10.883490 8.486371 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584750 8.372979 28 C 12.909456 12.179307 9.844643 8.843416 8.523550 29 C 11.984573 11.104841 8.841259 7.917959 7.532613 30 C 10.620210 9.802120 7.517139 6.550545 6.205276 31 C 14.306909 13.515003 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049551 4.422070 34 H 5.199251 5.469877 4.173250 2.767722 2.221494 35 H 7.546481 6.960222 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004034 5.731560 5.879562 38 H 11.217591 11.002633 8.605292 7.405459 7.369526 39 H 13.435919 13.014553 10.605646 9.483115 9.308607 40 H 12.417391 11.380491 9.210883 8.390241 7.932160 41 H 9.948691 8.986637 6.786940 5.913919 5.502124 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610252 3.885672 23 C 4.788632 5.656901 6.389666 6.669599 6.161577 24 C 4.880500 5.632731 6.062409 6.221653 5.788343 25 C 6.132394 6.712386 6.954225 7.133690 6.846958 26 C 7.190462 7.746801 8.098713 8.398009 8.142813 27 C 8.396758 8.852434 9.070958 9.366373 9.200268 28 C 8.689673 9.057731 9.053338 9.246465 9.153797 29 C 7.843645 8.196879 8.050560 8.119738 8.027953 30 C 6.538168 6.990911 6.941536 6.986769 6.796240 31 C 10.051276 10.348516 10.260606 10.456195 10.431039 32 H 5.705338 6.392945 7.101164 6.700064 5.841425 33 H 5.500771 6.100518 5.994824 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437494 7.258114 7.640157 7.172853 38 H 7.230371 7.850364 8.385003 8.760463 8.453170 39 H 9.249848 9.700202 9.989654 10.349476 10.190799 40 H 8.343194 8.616570 8.292759 8.270834 8.245851 41 H 5.999427 6.438392 6.245472 6.145773 5.942120 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047510 9.483568 10.918473 33 H 5.014567 6.460580 8.787330 8.611688 9.788204 34 H 2.965312 3.098461 4.346626 4.736677 6.078039 35 H 4.883921 5.320166 6.782432 6.368733 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051763 4.063338 6.029628 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787013 11.411516 33 H 11.074262 12.194207 12.177217 11.026460 9.779200 34 H 6.994305 8.272516 8.735489 8.028434 6.704172 35 H 8.162326 9.020983 8.932684 7.958642 6.975315 36 H 6.258313 7.315366 7.290565 6.190835 4.903151 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632247 7.368988 43 H 8.453552 9.654834 9.879109 8.944852 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127846 5.620324 6.061151 0.000000 35 H 10.054878 8.139803 6.990115 4.186910 0.000000 36 H 8.604308 6.918888 4.896921 3.974029 5.129432 37 H 6.632312 9.730599 9.760254 5.052149 7.595450 38 H 4.580447 11.775509 11.294087 6.874548 8.503391 39 H 2.671845 14.059700 13.176105 9.046135 9.917086 40 H 2.673134 13.268595 11.201491 8.646741 8.143465 41 H 4.596565 10.791821 8.889459 6.311257 6.326827 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231951 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247661 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875023 10.707087 8.879313 43 H 3.185549 6.905733 8.517526 10.538162 9.360303 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982800 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988737944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000023 0.000018 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 764 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000813 0.000000130 -0.000000282 2 9 0.000000402 0.000001500 -0.000000248 3 9 0.000001066 -0.000000252 0.000000339 4 8 -0.000000513 -0.000000101 -0.000000062 5 1 -0.000000487 -0.000000151 -0.000000187 6 7 0.000000441 -0.000000504 0.000000280 7 7 -0.000000187 -0.000000355 0.000000054 8 7 0.000000198 -0.000000617 0.000000183 9 7 -0.000000172 -0.000000107 -0.000000013 10 7 -0.000000133 0.000000015 -0.000000039 11 6 0.000000017 -0.000000325 0.000000076 12 6 0.000000502 -0.000000665 0.000000319 13 6 0.000000078 -0.000000730 0.000000186 14 6 -0.000000045 -0.000000263 0.000000090 15 6 0.000000351 0.000000082 0.000000123 16 6 0.000000139 0.000000648 -0.000000142 17 6 0.000000559 0.000001029 -0.000000094 18 6 0.000001017 0.000000972 0.000000061 19 6 0.000001101 0.000000460 0.000000244 20 6 0.000000824 0.000000141 0.000000230 21 6 0.000000082 -0.000000226 0.000000050 22 6 -0.000000301 -0.000000077 -0.000000049 23 6 -0.000000921 0.000000195 -0.000000312 24 6 -0.000000496 0.000000044 -0.000000178 25 6 -0.000000436 0.000000027 -0.000000145 26 6 -0.000000809 0.000000183 -0.000000278 27 6 -0.000000726 0.000000123 -0.000000290 28 6 -0.000000261 0.000000029 -0.000000118 29 6 0.000000108 -0.000000122 0.000000017 30 6 0.000000026 -0.000000095 0.000000040 31 6 -0.000000208 0.000000026 -0.000000001 32 1 -0.000000195 -0.000000155 -0.000000024 33 1 0.000000869 -0.000000853 0.000000460 34 1 -0.000000187 0.000000707 -0.000000228 35 1 0.000001220 0.000001200 0.000000046 36 1 0.000000323 -0.000000500 0.000000218 37 1 -0.000001224 0.000000321 -0.000000444 38 1 -0.000001137 0.000000290 -0.000000410 39 1 -0.000001001 0.000000272 -0.000000356 40 1 0.000000428 -0.000000219 0.000000190 41 1 0.000000279 -0.000000219 0.000000144 42 1 0.000000432 -0.000000859 0.000000348 43 1 -0.000000209 -0.000001000 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 9.09D-12 DEPred=-4.63D-11 R=-1.96D-01 Trust test=-1.96D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00158 0.00338 0.00687 0.01072 Eigenvalues --- 0.01316 0.01496 0.01601 0.01645 0.01817 Eigenvalues --- 0.01904 0.01908 0.02004 0.02104 0.02114 Eigenvalues --- 0.02123 0.02170 0.02174 0.02209 0.02215 Eigenvalues --- 0.02233 0.02237 0.02250 0.02317 0.02411 Eigenvalues --- 0.02515 0.02551 0.02584 0.02610 0.02726 Eigenvalues --- 0.02881 0.03895 0.04643 0.05206 0.05718 Eigenvalues --- 0.05860 0.05913 0.06573 0.06746 0.07472 Eigenvalues --- 0.08346 0.08514 0.09223 0.10357 0.12120 Eigenvalues --- 0.13125 0.13894 0.15722 0.15830 0.15992 Eigenvalues --- 0.15999 0.16002 0.16007 0.16030 0.16107 Eigenvalues --- 0.16637 0.17810 0.18849 0.19730 0.21017 Eigenvalues --- 0.21952 0.22479 0.22700 0.22920 0.23838 Eigenvalues --- 0.23892 0.24321 0.24337 0.24573 0.24997 Eigenvalues --- 0.25147 0.25629 0.25932 0.26993 0.28091 Eigenvalues --- 0.28885 0.29738 0.30790 0.31783 0.32594 Eigenvalues --- 0.33173 0.34219 0.34363 0.35009 0.35065 Eigenvalues --- 0.35304 0.35367 0.35409 0.35467 0.35488 Eigenvalues --- 0.35516 0.35619 0.35719 0.35751 0.35898 Eigenvalues --- 0.36011 0.36365 0.36667 0.41086 0.41878 Eigenvalues --- 0.42715 0.42817 0.44746 0.46067 0.46318 Eigenvalues --- 0.46857 0.48230 0.48537 0.49260 0.49821 Eigenvalues --- 0.50100 0.51503 0.51680 0.52658 0.53728 Eigenvalues --- 0.54708 0.56283 0.57360 0.59092 0.60498 Eigenvalues --- 0.64860 0.67626 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.36968527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89212 0.10788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 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-0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 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 0.000003 0.000004 YES Predicted change in Energy=-5.515690D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292383 2 9 0 -1.137259 7.903301 3.757344 3 9 0 3.818457 9.714437 3.897119 4 8 0 3.133859 5.686785 4.876760 5 1 0 3.390440 5.429203 3.965272 6 7 0 5.357706 7.367966 0.980742 7 7 0 4.538669 5.974598 2.543784 8 7 0 5.011177 7.105343 3.122090 9 7 0 2.005102 7.550183 8.468287 10 7 0 -0.404182 9.354716 15.459118 11 6 0 4.766605 6.183697 1.261112 12 6 0 5.489164 7.921421 2.171407 13 6 0 4.924871 7.275091 4.562739 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372902 8.051388 4.906471 16 6 0 1.033186 7.531616 4.539910 17 6 0 0.076979 8.365163 4.097100 18 6 0 0.271861 9.797752 4.214311 19 6 0 1.548581 10.216225 4.189080 20 6 0 2.585779 9.405064 4.366251 21 6 0 3.014538 7.630051 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268677 6.512001 11.616536 27 6 0 -0.078735 7.037708 12.848052 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910785 9.151744 12.213434 30 6 0 1.253400 8.616117 10.983745 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496755 5.456340 0.509055 33 1 0 5.909643 8.892027 2.388625 34 1 0 0.829907 6.474754 4.644885 35 1 0 -0.578236 10.415032 4.498067 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527471 4.685066 9.359730 38 1 0 0.014806 5.481104 11.398228 39 1 0 -0.596987 6.426363 13.577642 40 1 0 1.158787 10.179898 12.450645 41 1 0 1.771620 9.219645 10.249412 42 1 0 5.255224 8.280351 4.805182 43 1 0 5.586399 6.550793 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163764 4.307096 0.981322 0.000000 6 N 7.591475 7.083832 4.047279 4.790702 4.066492 7 N 5.582214 6.116272 4.041858 2.738450 1.906964 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673809 5.372878 4.200644 5.166706 10 N 9.355936 11.814208 12.314215 11.745542 12.724673 11 C 6.831498 6.636552 4.507065 3.998211 3.126591 12 C 6.899406 6.813590 2.997374 4.226109 3.719374 13 C 4.677092 6.147579 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965990 16 C 3.605586 2.336963 3.596613 2.815971 3.210451 17 C 4.713316 1.342805 3.982360 4.138369 4.429026 18 C 5.633795 2.404866 3.561727 5.052714 5.373247 19 C 5.819263 3.570679 2.342941 4.847870 5.134016 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063075 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918780 25 C 3.990885 7.240330 7.745844 6.397005 7.375183 26 C 4.709670 8.104274 9.079974 7.369859 8.334248 27 C 6.083392 9.192969 10.122854 8.699841 9.670896 28 C 6.771022 9.507786 10.014759 9.167003 10.146344 29 C 6.299686 8.789684 8.827925 8.412775 9.382866 30 C 4.983863 7.644883 7.616173 7.029394 7.998895 31 C 8.201207 10.768157 11.271595 10.593330 11.572607 32 H 7.345232 6.948462 5.483654 4.581206 3.629065 33 H 7.405477 7.246365 2.706468 4.916236 4.563261 34 H 3.021474 2.588092 4.470585 2.445987 2.848048 35 H 6.255877 2.677680 4.492537 6.023237 6.394744 36 H 3.736155 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152277 38 H 4.435974 8.097988 9.415706 7.231898 8.163727 39 H 6.781259 9.945426 11.136431 9.495869 10.454260 40 H 7.123350 9.275138 8.969576 9.025115 9.977521 41 H 4.914456 7.234728 6.692234 6.572837 7.515214 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708912 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483709 2.896935 2.443663 3.775375 11.367021 15 C 4.978702 3.819149 3.322577 3.615662 10.989504 16 C 5.603207 4.324029 4.244565 4.046864 11.163280 17 C 6.212260 5.294740 5.184988 4.846558 11.415174 18 C 6.498127 5.967647 5.559059 5.113903 11.273819 19 C 5.737199 5.444174 4.775524 5.062391 11.470363 20 C 4.826491 4.347788 3.566400 4.539214 11.488868 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095593 5.405854 5.046439 1.298653 8.870162 23 C 9.185325 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041736 9.746742 3.742254 4.826925 27 C 13.057450 11.341453 10.977527 4.877228 3.506011 28 C 13.241547 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805458 10.181037 4.217660 3.507820 30 C 10.884084 9.434170 8.843583 2.833514 4.829293 31 C 14.601726 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892770 4.291817 4.494392 4.141984 11.258987 35 H 7.542652 7.051198 6.639947 5.535670 11.013591 36 H 6.064795 4.910204 4.056506 2.556917 9.689381 37 H 10.036761 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955404 9.802875 4.102064 5.627721 39 H 13.965203 12.178878 11.884069 5.842889 3.486026 40 H 12.533817 11.280693 10.550627 4.846734 3.489227 41 H 10.109252 8.807020 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152064 2.772483 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148320 2.689486 1.559411 0.000000 16 C 5.148380 5.061372 3.900197 2.590412 1.483027 17 C 5.898662 5.761679 4.990705 3.821323 2.454547 18 C 6.479622 5.908834 5.304312 4.364642 2.818376 19 C 5.932112 4.986514 4.493242 3.867051 2.425010 20 C 4.977458 3.930417 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180999 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063995 4.791332 4.901585 24 C 8.811845 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486371 7.339916 7.198780 27 C 12.588241 12.073656 9.681881 8.584750 8.372978 28 C 12.909456 12.179308 9.844643 8.843416 8.523550 29 C 11.984573 11.104843 8.841258 7.917959 7.532614 30 C 10.620210 9.802122 7.517138 6.550545 6.205277 31 C 14.306909 13.515005 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049554 4.422076 34 H 5.199252 5.469882 4.173250 2.767722 2.221494 35 H 7.546482 6.960229 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217591 11.002635 8.605292 7.405458 7.369524 39 H 13.435919 13.014554 10.605646 9.483115 9.308606 40 H 12.417391 11.380492 9.210882 8.390241 7.932161 41 H 9.948691 8.986639 6.786939 5.913919 5.502125 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185369 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788632 5.656900 6.389666 6.669599 6.161578 24 C 4.880499 5.632730 6.062407 6.221652 5.788344 25 C 6.132394 6.712385 6.954224 7.133689 6.846959 26 C 7.190460 7.746798 8.098710 8.398007 8.142813 27 C 8.396757 8.852432 9.070956 9.366372 9.200269 28 C 8.689673 9.057729 9.053337 9.246464 9.153798 29 C 7.843645 8.196879 8.050560 8.119739 8.027954 30 C 6.538169 6.990911 6.941536 6.986770 6.796242 31 C 10.051275 10.348514 10.260605 10.456195 10.431041 32 H 5.705338 6.392945 7.101163 6.700062 5.841422 33 H 5.500779 6.100528 5.994835 4.900408 3.901574 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640157 7.172854 38 H 7.230369 7.850360 8.384999 8.760460 8.453169 39 H 9.249846 9.700199 9.989651 10.349474 10.190799 40 H 8.343195 8.616570 8.292760 8.270835 8.245853 41 H 5.999429 6.438393 6.245473 6.145775 5.942123 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014570 6.460583 8.787332 8.611691 9.788207 34 H 2.965312 3.098461 4.346626 4.736676 6.078039 35 H 4.883920 5.320164 6.782431 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177220 11.026463 9.779203 34 H 6.994304 8.272514 8.735488 8.028434 6.704173 35 H 8.162322 9.020979 8.932682 7.958641 6.975314 36 H 6.258313 7.315366 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632246 7.368988 43 H 8.453552 9.654833 9.879107 8.944850 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127845 5.620323 6.061158 0.000000 35 H 10.054876 8.139803 6.990126 4.186910 0.000000 36 H 8.604308 6.918887 4.896923 3.974029 5.129431 37 H 6.632312 9.730598 9.760256 5.052150 7.595450 38 H 4.580447 11.775508 11.294089 6.874546 8.503386 39 H 2.671845 14.059699 13.176108 9.046133 9.917082 40 H 2.673134 13.268595 11.201494 8.646742 8.143465 41 H 4.596565 10.791821 8.889462 6.311258 6.326828 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791814 3.555711 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949237 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875023 10.707087 8.879312 43 H 3.185548 6.905732 8.517526 10.538162 9.360301 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982797 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988352376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3063 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 0.000000107 -0.000000279 2 9 0.000000438 0.000001500 -0.000000249 3 9 0.000001186 -0.000000220 0.000000341 4 8 -0.000000519 -0.000000108 -0.000000099 5 1 -0.000000467 -0.000000121 -0.000000139 6 7 0.000000380 -0.000000443 0.000000272 7 7 -0.000000082 -0.000000439 0.000000021 8 7 0.000000191 -0.000000569 0.000000254 9 7 -0.000000127 -0.000000144 -0.000000015 10 7 -0.000000153 0.000000038 0.000000032 11 6 -0.000000005 -0.000000369 0.000000096 12 6 0.000000488 -0.000000653 0.000000268 13 6 0.000000081 -0.000000750 0.000000172 14 6 -0.000000053 -0.000000222 0.000000100 15 6 0.000000352 0.000000016 0.000000024 16 6 0.000000139 0.000000661 -0.000000127 17 6 0.000000519 0.000001137 -0.000000112 18 6 0.000000997 0.000000822 0.000000104 19 6 0.000001056 0.000000628 0.000000193 20 6 0.000000725 0.000000033 0.000000311 21 6 0.000000089 -0.000000269 0.000000082 22 6 -0.000000263 -0.000000036 -0.000000044 23 6 -0.000000936 0.000000187 -0.000000338 24 6 -0.000000483 0.000000056 -0.000000160 25 6 -0.000000432 0.000000020 -0.000000138 26 6 -0.000000785 0.000000175 -0.000000283 27 6 -0.000000716 0.000000124 -0.000000260 28 6 -0.000000268 0.000000017 -0.000000113 29 6 0.000000096 -0.000000100 0.000000010 30 6 -0.000000001 -0.000000091 0.000000036 31 6 -0.000000187 0.000000003 -0.000000088 32 1 -0.000000176 -0.000000155 -0.000000019 33 1 0.000000839 -0.000000833 0.000000468 34 1 -0.000000182 0.000000713 -0.000000223 35 1 0.000001248 0.000001183 0.000000025 36 1 0.000000307 -0.000000484 0.000000208 37 1 -0.000001243 0.000000331 -0.000000448 38 1 -0.000001126 0.000000290 -0.000000399 39 1 -0.000000985 0.000000271 -0.000000352 40 1 0.000000410 -0.000000220 0.000000186 41 1 0.000000264 -0.000000213 0.000000137 42 1 0.000000438 -0.000000863 0.000000353 43 1 -0.000000213 -0.000001011 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000036 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00279 0.00348 0.00670 0.01071 Eigenvalues --- 0.01292 0.01503 0.01602 0.01630 0.01817 Eigenvalues --- 0.01905 0.01908 0.01995 0.02101 0.02117 Eigenvalues --- 0.02123 0.02169 0.02173 0.02206 0.02213 Eigenvalues --- 0.02231 0.02234 0.02251 0.02326 0.02408 Eigenvalues --- 0.02513 0.02552 0.02578 0.02612 0.02739 Eigenvalues --- 0.02916 0.03856 0.04628 0.05206 0.05713 Eigenvalues --- 0.05862 0.05891 0.06543 0.06738 0.07474 Eigenvalues --- 0.08223 0.08404 0.09241 0.10373 0.12097 Eigenvalues --- 0.12946 0.14187 0.15586 0.15837 0.15993 Eigenvalues --- 0.16000 0.16002 0.16008 0.16033 0.16114 Eigenvalues --- 0.16601 0.17834 0.18866 0.19802 0.20990 Eigenvalues --- 0.21848 0.22455 0.22728 0.22891 0.23789 Eigenvalues --- 0.23894 0.24232 0.24341 0.24573 0.24998 Eigenvalues --- 0.25209 0.25704 0.25980 0.26945 0.28059 Eigenvalues --- 0.28936 0.29729 0.30604 0.31783 0.32621 Eigenvalues --- 0.33142 0.34217 0.34366 0.35014 0.35060 Eigenvalues --- 0.35319 0.35366 0.35414 0.35463 0.35482 Eigenvalues --- 0.35491 0.35615 0.35676 0.35748 0.35890 Eigenvalues --- 0.36010 0.36364 0.36623 0.40585 0.41129 Eigenvalues --- 0.42508 0.42761 0.44405 0.46068 0.46306 Eigenvalues --- 0.46862 0.48059 0.48538 0.49031 0.49865 Eigenvalues --- 0.50256 0.51515 0.51698 0.52667 0.53494 Eigenvalues --- 0.54599 0.56296 0.57018 0.59066 0.60328 Eigenvalues --- 0.64833 0.67464 1.30940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.16142131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00650417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.710343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683744 5.295346 7.292379 2 9 0 -1.137251 7.903318 3.757333 3 9 0 3.818473 9.714440 3.897139 4 8 0 3.133853 5.686785 4.876758 5 1 0 3.390442 5.429200 3.965272 6 7 0 5.357685 7.367966 0.980740 7 7 0 4.538680 5.974585 2.543788 8 7 0 5.011177 7.105336 3.122091 9 7 0 2.005105 7.550180 8.468288 10 7 0 -0.404184 9.354715 15.459117 11 6 0 4.766604 6.183689 1.261115 12 6 0 5.489144 7.921422 2.171405 13 6 0 4.924873 7.275083 4.562740 14 6 0 3.516370 7.001175 5.052424 15 6 0 2.372906 8.051392 4.906474 16 6 0 1.033190 7.531625 4.539909 17 6 0 0.076988 8.365176 4.097094 18 6 0 0.271874 9.797763 4.214306 19 6 0 1.548595 10.216234 4.189082 20 6 0 2.585789 9.405068 4.366259 21 6 0 3.014541 7.630048 6.283714 22 6 0 2.263962 6.939203 7.351955 23 6 0 1.049616 5.495462 8.874050 24 6 0 1.314161 6.747656 9.348832 25 6 0 0.937958 7.291313 10.666854 26 6 0 0.268701 6.511991 11.616547 27 6 0 -0.078711 7.037697 12.848062 28 6 0 0.241586 8.363918 13.153333 29 6 0 0.910760 9.151751 12.213423 30 6 0 1.253375 8.616124 10.983735 31 6 0 -0.115862 8.912707 14.429319 32 1 0 4.496759 5.456328 0.509058 33 1 0 5.909611 8.892035 2.388620 34 1 0 0.829906 6.474764 4.644884 35 1 0 -0.578223 10.415046 4.498056 36 1 0 3.615494 8.436261 6.690838 37 1 0 0.527453 4.685071 9.359724 38 1 0 0.014852 5.481086 11.398249 39 1 0 -0.596943 6.426346 13.577661 40 1 0 1.158742 10.179911 12.450626 41 1 0 1.771577 9.219658 10.249395 42 1 0 5.255231 8.280341 4.805185 43 1 0 5.586397 6.550781 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967673 5.278154 0.000000 4 O 2.844515 4.940492 4.201234 0.000000 5 H 3.741708 5.163768 4.307103 0.981322 0.000000 6 N 7.591468 7.083803 4.047283 4.790694 4.066484 7 N 5.582217 6.116281 4.041878 2.738452 1.906965 8 N 5.633754 6.232453 2.971644 2.935215 2.479349 9 N 2.563262 5.673817 5.372870 4.200644 5.166708 10 N 9.355936 11.814216 12.314203 11.745542 12.724674 11 C 6.831495 6.636545 4.507081 3.998207 3.126586 12 C 6.899400 6.813561 2.997368 4.226102 3.719366 13 C 4.677094 6.147576 2.760001 2.414343 2.473606 14 C 3.359429 4.913991 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965996 16 C 3.605586 2.336963 3.596615 2.815970 3.210457 17 C 4.713318 1.342804 3.982363 4.138367 4.429030 18 C 5.633797 2.404866 3.561727 5.052713 5.373251 19 C 5.819266 3.570680 2.342941 4.847871 5.134022 20 C 5.125005 4.060427 1.354730 3.792969 4.076246 21 C 2.870410 4.867715 3.269058 2.402089 3.218727 22 C 1.744267 5.041733 4.696191 2.907209 3.875395 23 C 1.715764 6.063080 7.087735 4.512094 5.438746 24 C 2.544561 6.213681 6.692858 4.943296 5.918782 25 C 3.990885 7.240340 7.745835 6.397006 7.375184 26 C 4.709671 8.104303 9.079968 7.369859 8.334249 27 C 6.083392 9.192995 10.122847 8.699841 9.670897 28 C 6.771022 9.507794 10.014747 9.167003 10.146345 29 C 6.299686 8.789675 8.827911 8.412776 9.382868 30 C 4.983863 7.644872 7.616159 7.029395 7.998897 31 C 8.201207 10.768165 11.271583 10.593331 11.572608 32 H 7.345230 6.948462 5.483674 4.581203 3.629062 33 H 7.405469 7.246323 2.706444 4.916227 4.563252 34 H 3.021472 2.588092 4.470588 2.445986 2.848056 35 H 6.255882 2.677677 4.492537 6.023237 6.394749 36 H 3.736155 5.610531 3.078912 3.329037 4.064698 37 H 2.446090 6.671966 8.121896 5.281452 6.152279 38 H 4.435974 8.098033 9.415704 7.231897 8.163727 39 H 6.781259 9.945463 11.136426 9.495869 10.454261 40 H 7.123350 9.275117 8.969558 9.025117 9.977523 41 H 4.914456 7.234700 6.692215 6.572839 7.515217 42 H 5.277485 6.488756 2.223839 3.351403 3.508831 43 H 4.675123 6.978202 3.801613 2.605729 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205874 6.633341 6.149487 0.000000 10 N 15.708906 14.235973 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606470 13 C 3.609249 2.432408 1.453180 4.884059 12.306696 14 C 4.483703 2.896940 2.443662 3.775375 11.367021 15 C 4.978691 3.819161 3.322577 3.615662 10.989502 16 C 5.603189 4.324041 4.244562 4.046866 11.163280 17 C 6.212234 5.294751 5.184983 4.846565 11.415178 18 C 6.498103 5.967659 5.559055 5.113911 11.273825 19 C 5.737182 5.444188 4.775524 5.062396 11.470364 20 C 4.826482 4.347803 3.566402 4.539212 11.488864 21 C 5.803494 4.364700 3.775942 2.407843 9.942343 22 C 7.095586 5.405859 5.046439 1.298653 8.870162 23 C 9.185318 7.243987 7.167335 2.302057 7.769845 24 C 9.314495 7.569926 7.250391 1.377245 6.861856 25 C 10.647097 8.982382 8.576080 2.457541 5.387464 26 C 11.821626 10.041737 9.746739 3.742254 4.826925 27 C 13.057443 11.341454 10.977525 4.877227 3.506011 28 C 13.241541 11.693433 11.178499 5.071667 2.591397 29 C 12.211888 10.805464 10.181039 4.217660 3.507820 30 C 10.884079 9.434176 8.843586 2.833515 4.829293 31 C 14.601720 13.098213 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349021 14.522947 34 H 5.892754 4.291828 4.494391 4.141984 11.258985 35 H 7.542627 7.051210 6.639944 5.535683 11.013603 36 H 6.064792 4.910208 4.056507 2.556917 9.689381 37 H 10.036754 8.013100 8.054162 3.344692 7.737967 38 H 11.858780 9.955403 9.802869 4.102064 5.627722 39 H 13.965195 12.178879 11.884065 5.842889 3.486027 40 H 12.533812 11.280700 10.550632 4.846734 3.489227 41 H 10.109248 8.807028 8.109490 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951240 12.111546 43 H 4.152068 2.772474 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610951 1.516145 0.000000 15 C 4.744128 4.148305 2.689487 1.559412 0.000000 16 C 5.148378 5.061352 3.900196 2.590411 1.483026 17 C 5.898658 5.761652 4.990703 3.821322 2.454547 18 C 6.479619 5.908808 5.304311 4.364642 2.818376 19 C 5.932115 4.986493 4.493243 3.867053 2.425011 20 C 4.977465 3.930402 3.169661 2.667490 1.472953 21 C 5.512548 4.808289 2.595596 1.470846 1.576710 22 C 6.628149 6.180992 3.869494 2.619200 2.688719 23 C 8.499790 8.397627 6.063997 4.791332 4.901584 24 C 8.811843 8.385921 6.018479 4.834574 4.749232 25 C 10.215346 9.658312 7.290814 6.184999 5.984879 26 C 11.294861 10.883484 8.486368 7.339915 7.198785 27 C 12.588239 12.073649 9.681878 8.584749 8.372982 28 C 12.909456 12.179303 9.844644 8.843415 8.523548 29 C 11.984573 11.104839 8.841264 7.917960 7.532607 30 C 10.620210 9.802118 7.517145 6.550546 6.205270 31 C 14.306908 13.514999 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463573 4.897948 5.530134 33 H 3.148471 1.079844 2.882887 4.049544 4.422053 34 H 5.199251 5.469865 4.173249 2.767722 2.221494 35 H 7.546479 6.960202 6.336214 5.359807 3.803003 36 H 5.990077 4.919441 2.755287 2.180297 2.208190 37 H 9.263030 9.314734 7.004036 5.731561 5.879562 38 H 11.217588 11.002625 8.605284 7.405456 7.369534 39 H 13.435916 13.014546 10.605641 9.483113 9.308613 40 H 12.417392 11.380490 9.210891 8.390242 7.932151 41 H 9.948692 8.986637 6.786950 5.913922 5.502112 42 H 4.146702 2.668395 1.085569 2.172793 2.893177 43 H 3.889200 3.185377 1.093144 2.118471 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366539 1.343790 0.000000 20 C 2.439366 2.729086 2.351915 1.328591 0.000000 21 C 2.641267 3.735095 4.062470 3.636597 2.647859 22 C 3.126238 4.172575 4.688777 4.610255 3.885672 23 C 4.788633 5.656905 6.389671 6.669602 6.161576 24 C 4.880501 5.632737 6.062415 6.221656 5.788343 25 C 6.132396 6.712392 6.954232 7.133693 6.846956 26 C 7.190473 7.746820 8.098734 8.398022 8.142817 27 C 8.396767 8.852451 9.070977 9.366385 9.200272 28 C 8.689673 9.057735 9.053344 9.246467 9.153795 29 C 7.843636 8.196870 8.050552 8.119730 8.027944 30 C 6.538158 6.990901 6.941527 6.986760 6.796231 31 C 10.051276 10.348520 10.260612 10.456197 10.431036 32 H 5.705342 6.392947 7.101167 6.700071 5.841434 33 H 5.500749 6.100488 5.994793 4.900370 3.901544 34 H 1.081341 2.107277 3.396928 3.837039 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387891 4.377978 3.701237 2.720762 37 H 5.620432 6.437497 7.258118 7.640159 7.172852 38 H 7.230391 7.850395 8.385035 8.760484 8.453179 39 H 9.249862 9.700227 9.989681 10.349493 10.190805 40 H 8.343179 8.616552 8.292740 8.270817 8.245838 41 H 5.999408 6.438368 6.245447 6.145752 5.942105 42 H 4.296111 5.227121 5.242666 4.226867 2.929775 43 H 4.684979 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047508 9.483567 10.918473 33 H 5.014559 6.460573 8.787323 8.611682 9.788197 34 H 2.965311 3.098460 4.346625 4.736676 6.078038 35 H 4.883927 5.320173 6.782440 6.368744 7.078883 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141894 42 H 2.762177 4.151191 6.480618 6.206922 7.346849 43 H 3.051763 4.063338 6.029628 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074254 12.194199 12.177210 11.026456 9.779195 34 H 6.994313 8.272522 8.735487 8.028423 6.704161 35 H 8.162355 9.021009 8.932695 7.958636 6.975307 36 H 6.258310 7.315364 7.290565 6.190837 4.903155 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730518 9.738336 8.632253 7.368995 43 H 8.453544 9.654827 9.879109 8.944860 7.635921 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127843 5.620327 6.061132 0.000000 35 H 10.054889 8.139806 6.990084 4.186909 0.000000 36 H 8.604308 6.918889 4.896915 3.974028 5.129439 37 H 6.632312 9.730596 9.760248 5.052147 7.595456 38 H 4.580447 11.775507 11.294076 6.874565 8.503433 39 H 2.671845 14.059699 13.176096 9.046146 9.917123 40 H 2.673134 13.268596 11.201489 8.646725 8.143446 41 H 4.596565 10.791822 8.889457 6.311238 6.326801 42 H 11.039587 5.196829 2.577240 4.782186 6.219363 43 H 11.231952 4.791808 3.555725 4.773909 7.296192 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500085 6.336045 4.949237 4.294403 0.000000 41 H 4.083757 4.785586 4.287525 4.948721 2.478523 42 H 2.503744 7.484763 8.875015 10.707081 8.879322 43 H 3.185549 6.905735 8.517511 10.538151 9.360317 41 42 43 41 H 0.000000 42 H 6.531277 0.000000 43 H 6.982817 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988745448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000025 0.000021 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2853 2044. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000834 0.000000097 -0.000000244 2 9 0.000000206 0.000001400 -0.000000298 3 9 0.000000652 -0.000000371 0.000000420 4 8 -0.000000409 -0.000000270 -0.000000373 5 1 -0.000000604 -0.000000015 0.000000160 6 7 0.000000628 -0.000000529 0.000000146 7 7 -0.000000376 -0.000000244 0.000000018 8 7 0.000000161 -0.000000613 0.000000056 9 7 -0.000000217 -0.000000038 -0.000000016 10 7 -0.000000085 -0.000000089 -0.000000166 11 6 -0.000000062 -0.000000409 0.000000144 12 6 0.000000562 -0.000000706 0.000000547 13 6 0.000000080 -0.000000683 0.000000284 14 6 -0.000000047 -0.000000194 0.000000024 15 6 0.000000360 0.000000203 0.000000007 16 6 0.000000210 0.000000690 -0.000000093 17 6 0.000000577 0.000000813 -0.000000043 18 6 0.000001054 0.000001147 0.000000010 19 6 0.000001449 0.000000375 0.000000211 20 6 0.000001079 0.000000254 0.000000143 21 6 0.000000084 -0.000000225 0.000000185 22 6 -0.000000255 -0.000000137 -0.000000143 23 6 -0.000000837 0.000000248 -0.000000352 24 6 -0.000000540 -0.000000001 -0.000000135 25 6 -0.000000414 0.000000113 -0.000000123 26 6 -0.000000827 0.000000192 -0.000000343 27 6 -0.000000751 0.000000427 -0.000000125 28 6 -0.000000325 -0.000000032 0.000000040 29 6 0.000000049 -0.000000122 0.000000303 30 6 0.000000021 -0.000000246 0.000000023 31 6 -0.000000154 0.000000019 -0.000000251 32 1 -0.000000198 -0.000000140 -0.000000043 33 1 0.000000876 -0.000000872 0.000000481 34 1 -0.000000188 0.000000667 -0.000000281 35 1 0.000001115 0.000001278 0.000000140 36 1 0.000000321 -0.000000473 0.000000210 37 1 -0.000001218 0.000000285 -0.000000453 38 1 -0.000001190 0.000000279 -0.000000443 39 1 -0.000001020 0.000000300 -0.000000431 40 1 0.000000472 -0.000000296 0.000000177 41 1 0.000000350 -0.000000209 0.000000127 42 1 0.000000405 -0.000000857 0.000000348 43 1 -0.000000159 -0.000001011 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000497 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 0.000000094 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 1.32D-11 DEPred=-9.71D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00240 0.00341 0.00789 0.01052 Eigenvalues --- 0.01290 0.01496 0.01599 0.01685 0.01818 Eigenvalues --- 0.01905 0.01906 0.01992 0.02097 0.02117 Eigenvalues --- 0.02124 0.02170 0.02177 0.02210 0.02220 Eigenvalues --- 0.02233 0.02246 0.02283 0.02308 0.02415 Eigenvalues --- 0.02515 0.02556 0.02584 0.02611 0.02751 Eigenvalues --- 0.02890 0.03978 0.04583 0.05235 0.05716 Eigenvalues --- 0.05864 0.05929 0.06574 0.06756 0.07500 Eigenvalues --- 0.08315 0.08958 0.09251 0.10594 0.12078 Eigenvalues --- 0.13123 0.14208 0.15780 0.15920 0.15992 Eigenvalues --- 0.16002 0.16005 0.16008 0.16033 0.16110 Eigenvalues --- 0.16746 0.17795 0.18940 0.19918 0.21014 Eigenvalues --- 0.22016 0.22508 0.22692 0.22960 0.23899 Eigenvalues --- 0.23964 0.24326 0.24486 0.24566 0.24997 Eigenvalues --- 0.25206 0.25891 0.25993 0.26961 0.28085 Eigenvalues --- 0.29307 0.29834 0.30898 0.31814 0.32617 Eigenvalues --- 0.33222 0.34253 0.34371 0.35021 0.35121 Eigenvalues --- 0.35326 0.35368 0.35421 0.35468 0.35490 Eigenvalues --- 0.35532 0.35624 0.35737 0.35817 0.35901 Eigenvalues --- 0.36012 0.36388 0.36628 0.41093 0.42165 Eigenvalues --- 0.42749 0.44383 0.45333 0.46102 0.46503 Eigenvalues --- 0.46873 0.48353 0.48546 0.49812 0.50109 Eigenvalues --- 0.50424 0.51642 0.51722 0.52619 0.53684 Eigenvalues --- 0.54646 0.56316 0.57470 0.59162 0.60603 Eigenvalues --- 0.64869 0.67536 1.31268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.72308112D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21251 0.78749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 0.00000 2.78348 R25 2.97955 0.00000 -0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53939 0.00000 -0.00000 0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.068427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683749 5.295347 7.292381 2 9 0 -1.137255 7.903298 3.757333 3 9 0 3.818460 9.714442 3.897130 4 8 0 3.133861 5.686786 4.876760 5 1 0 3.390451 5.429201 3.965276 6 7 0 5.357689 7.367969 0.980741 7 7 0 4.538688 5.974588 2.543791 8 7 0 5.011178 7.105343 3.122092 9 7 0 2.005104 7.550183 8.468288 10 7 0 -0.404176 9.354714 15.459121 11 6 0 4.766612 6.183689 1.261117 12 6 0 5.489144 7.921428 2.171404 13 6 0 4.924872 7.275093 4.562740 14 6 0 3.516371 7.001179 5.052424 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033188 7.531615 4.539906 17 6 0 0.076981 8.365161 4.097092 18 6 0 0.271861 9.797750 4.214305 19 6 0 1.548580 10.216226 4.189079 20 6 0 2.585779 9.405065 4.366254 21 6 0 3.014538 7.630051 6.283712 22 6 0 2.263962 6.939205 7.351955 23 6 0 1.049620 5.495463 8.874051 24 6 0 1.314162 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268668 6.512004 11.616533 27 6 0 -0.078741 7.037710 12.848049 28 6 0 0.241591 8.363918 13.153335 29 6 0 0.910797 9.151741 12.213439 30 6 0 1.253410 8.616114 10.983750 31 6 0 -0.115855 8.912707 14.429321 32 1 0 4.496772 5.456325 0.509063 33 1 0 5.909606 8.892043 2.388618 34 1 0 0.829910 6.474753 4.644881 35 1 0 -0.578239 10.415028 4.498057 36 1 0 3.615486 8.436269 6.690835 37 1 0 0.527463 4.685069 9.359727 38 1 0 0.014789 5.481109 11.398222 39 1 0 -0.597001 6.426367 13.577637 40 1 0 1.158806 10.179892 12.450653 41 1 0 1.771636 9.219639 10.249420 42 1 0 5.255225 8.280354 4.805182 43 1 0 5.586400 6.550796 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967673 5.278153 0.000000 4 O 2.844516 4.940493 4.201234 0.000000 5 H 3.741707 5.163770 4.307102 0.981322 0.000000 6 N 7.591469 7.083808 4.047282 4.790695 4.066484 7 N 5.582217 6.116284 4.041876 2.738451 1.906965 8 N 5.633754 6.232455 2.971643 2.935215 2.479349 9 N 2.563262 5.673817 5.372872 4.200644 5.166707 10 N 9.355936 11.814223 12.314206 11.745542 12.724673 11 C 6.831496 6.636550 4.507080 3.998208 3.126587 12 C 6.899401 6.813565 2.997368 4.226102 3.719366 13 C 4.677095 6.147577 2.760002 2.414343 2.473607 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965995 16 C 3.605584 2.336963 3.596614 2.815970 3.210457 17 C 4.713314 1.342804 3.982362 4.138368 4.429031 18 C 5.633792 2.404866 3.561727 5.052714 5.373252 19 C 5.819262 3.570680 2.342941 4.847871 5.134022 20 C 5.125004 4.060427 1.354730 3.792969 4.076245 21 C 2.870411 4.867714 3.269060 2.402089 3.218726 22 C 1.744267 5.041732 4.696192 2.907209 3.875395 23 C 1.715764 6.063077 7.087736 4.512094 5.438745 24 C 2.544561 6.213679 6.692859 4.943296 5.918782 25 C 3.990885 7.240340 7.745837 6.397006 7.375184 26 C 4.709671 8.104279 9.079967 7.369860 8.334250 27 C 6.083392 9.192976 10.122846 8.699842 9.670897 28 C 6.771022 9.507799 10.014750 9.167003 10.146345 29 C 6.299686 8.789702 8.827917 8.412774 9.382866 30 C 4.983863 7.644899 7.616166 7.029393 7.998895 31 C 8.201207 10.768171 11.271587 10.593330 11.572608 32 H 7.345231 6.948467 5.483673 4.581203 3.629062 33 H 7.405470 7.246326 2.706445 4.916227 4.563252 34 H 3.021472 2.588092 4.470587 2.445986 2.848054 35 H 6.255875 2.677678 4.492537 6.023236 6.394750 36 H 3.736156 5.610530 3.078914 3.329037 4.064698 37 H 2.446090 6.671964 8.121897 5.281452 6.152279 38 H 4.435974 8.097987 9.415700 7.231900 8.163729 39 H 6.781259 9.945429 11.136424 9.495871 10.454262 40 H 7.123350 9.275160 8.969568 9.025114 9.977521 41 H 4.914456 7.234749 6.692226 6.572836 7.515214 42 H 5.277486 6.488756 2.223840 3.351403 3.508831 43 H 4.675125 6.978204 3.801614 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205875 6.633341 6.149486 0.000000 10 N 15.708906 14.235972 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606469 13 C 3.609249 2.432408 1.453180 4.884058 12.306693 14 C 4.483703 2.896940 2.443662 3.775375 11.367020 15 C 4.978692 3.819160 3.322577 3.615663 10.989506 16 C 5.603191 4.324041 4.244563 4.046868 11.163286 17 C 6.212239 5.294753 5.184985 4.846565 11.415184 18 C 6.498109 5.967662 5.559057 5.113908 11.273828 19 C 5.737187 5.444190 4.775525 5.062394 11.470367 20 C 4.826484 4.347804 3.566402 4.539213 11.488867 21 C 5.803495 4.364700 3.775942 2.407842 9.942343 22 C 7.095587 5.405858 5.046439 1.298653 8.870162 23 C 9.185319 7.243987 7.167335 2.302057 7.769845 24 C 9.314496 7.569926 7.250390 1.377245 6.861856 25 C 10.647098 8.982381 8.576080 2.457541 5.387464 26 C 11.821627 10.041739 9.746742 3.742255 4.826925 27 C 13.057444 11.341456 10.977528 4.877228 3.506011 28 C 13.241541 11.693432 11.178498 5.071667 2.591397 29 C 12.211888 10.805461 10.181035 4.217660 3.507820 30 C 10.884078 9.434173 8.843581 2.833514 4.829293 31 C 14.601720 13.098212 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349021 14.522945 34 H 5.892753 4.291826 4.494389 4.141989 11.258994 35 H 7.542634 7.051212 6.639946 5.535678 11.013604 36 H 6.064793 4.910208 4.056507 2.556916 9.689379 37 H 10.036755 8.013100 8.054162 3.344691 7.737967 38 H 11.858783 9.955407 9.802876 4.102065 5.627721 39 H 13.965197 12.178882 11.884070 5.842890 3.486026 40 H 12.533811 11.280696 10.550625 4.846733 3.489227 41 H 10.109246 8.807022 8.109481 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951240 12.111543 43 H 4.152068 2.772475 2.082459 5.053928 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610951 1.516145 0.000000 15 C 4.744128 4.148306 2.689487 1.559412 0.000000 16 C 5.148380 5.061353 3.900196 2.590411 1.483026 17 C 5.898662 5.761656 4.990704 3.821323 2.454547 18 C 6.479625 5.908812 5.304311 4.364642 2.818376 19 C 5.932119 4.986497 4.493243 3.867052 2.425011 20 C 4.977466 3.930404 3.169660 2.667490 1.472953 21 C 5.512548 4.808290 2.595596 1.470846 1.576710 22 C 6.628149 6.180992 3.869494 2.619200 2.688720 23 C 8.499791 8.397628 6.063997 4.791333 4.901584 24 C 8.811844 8.385921 6.018479 4.834575 4.749233 25 C 10.215346 9.658313 7.290813 6.184999 5.984880 26 C 11.294862 10.883487 8.486373 7.339917 7.198780 27 C 12.588240 12.073651 9.681882 8.584750 8.372978 28 C 12.909456 12.179302 9.844642 8.843415 8.523551 29 C 11.984573 11.104836 8.841255 7.917958 7.532616 30 C 10.620210 9.802115 7.517136 6.550544 6.205279 31 C 14.306908 13.514998 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882887 4.049544 4.422054 34 H 5.199249 5.469864 4.173249 2.767722 2.221494 35 H 7.546485 6.960207 6.336214 5.359806 3.803002 36 H 5.990078 4.919442 2.755287 2.180297 2.208190 37 H 9.263030 9.314735 7.004036 5.731561 5.879561 38 H 11.217590 11.002631 8.605295 7.405460 7.369523 39 H 13.435918 13.014550 10.605648 9.483116 9.308605 40 H 12.417391 11.380485 9.210878 8.390239 7.932165 41 H 9.948690 8.986631 6.786934 5.913918 5.502129 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735095 4.062467 3.636595 2.647859 22 C 3.126239 4.172573 4.688773 4.610252 3.885672 23 C 4.788632 5.656901 6.389665 6.669598 6.161575 24 C 4.880502 5.632735 6.062411 6.221654 5.788342 25 C 6.132398 6.712392 6.954229 7.133691 6.846957 26 C 7.190461 7.746800 8.098711 8.398006 8.142809 27 C 8.396759 8.852436 9.070958 9.366371 9.200266 28 C 8.689678 9.057738 9.053345 9.246467 9.153797 29 C 7.843653 8.196892 8.050572 8.119745 8.027954 30 C 6.538177 6.990923 6.941548 6.986776 6.796242 31 C 10.051281 10.348524 10.260614 10.456198 10.431039 32 H 5.705343 6.392952 7.101173 6.700075 5.841435 33 H 5.500750 6.100492 5.994798 4.900374 3.901546 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377975 3.701234 2.720761 37 H 5.620432 6.437494 7.258113 7.640156 7.172852 38 H 7.230367 7.850358 8.384995 8.760456 8.453165 39 H 9.249847 9.700201 9.989651 10.349472 10.190795 40 H 8.343205 8.616587 8.292776 8.270844 8.245855 41 H 5.999439 6.438410 6.245490 6.145785 5.942125 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014559 6.460574 8.787324 8.611682 9.788197 34 H 2.965313 3.098463 4.346627 4.736680 6.078044 35 H 4.883923 5.320168 6.782431 6.368736 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728099 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206922 7.346848 43 H 3.051763 4.063338 6.029629 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074257 12.194202 12.177210 11.026452 9.779191 34 H 6.994306 8.272517 8.735494 8.028442 6.704181 35 H 8.162325 9.020983 8.932693 7.958658 6.975331 36 H 6.258313 7.315366 7.290563 6.190832 4.903149 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730522 9.738334 8.632244 7.368985 43 H 8.453554 9.654835 9.879106 8.944845 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464217 4.163290 0.000000 34 H 10.127852 5.620326 6.061132 0.000000 35 H 10.054888 8.139812 6.990089 4.186909 0.000000 36 H 8.604306 6.918890 4.896916 3.974029 5.129434 37 H 6.632313 9.730597 9.760249 5.052150 7.595448 38 H 4.580447 11.775508 11.294083 6.874545 8.503383 39 H 2.671845 14.059699 13.176101 9.046135 9.917083 40 H 2.673134 13.268597 11.201482 8.646751 8.143488 41 H 4.596565 10.791823 8.889449 6.311268 6.326851 42 H 11.039584 5.196829 2.577239 4.782186 6.219361 43 H 11.231947 4.791808 3.555724 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500077 6.336047 4.949237 4.294403 0.000000 41 H 4.083745 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484763 8.875027 10.707089 8.879308 43 H 3.185549 6.905736 8.517532 10.538165 9.360294 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982790 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988127333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000023 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2517 1749. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000847 0.000000156 -0.000000304 2 9 0.000000334 0.000001456 -0.000000265 3 9 0.000000821 -0.000000301 0.000000397 4 8 -0.000000474 -0.000000164 -0.000000130 5 1 -0.000000522 -0.000000114 -0.000000085 6 7 0.000000509 -0.000000523 0.000000174 7 7 -0.000000228 -0.000000302 0.000000072 8 7 0.000000126 -0.000000713 0.000000091 9 7 -0.000000178 -0.000000092 -0.000000027 10 7 -0.000000102 -0.000000039 -0.000000145 11 6 -0.000000010 -0.000000294 0.000000134 12 6 0.000000530 -0.000000669 0.000000440 13 6 0.000000139 -0.000000691 0.000000235 14 6 -0.000000022 -0.000000351 0.000000060 15 6 0.000000321 0.000000258 0.000000084 16 6 0.000000162 0.000000646 -0.000000128 17 6 0.000000559 0.000001017 -0.000000073 18 6 0.000000968 0.000000922 0.000000019 19 6 0.000001291 0.000000473 0.000000247 20 6 0.000001010 0.000000172 0.000000167 21 6 0.000000089 -0.000000217 0.000000112 22 6 -0.000000283 -0.000000118 -0.000000071 23 6 -0.000000876 0.000000197 -0.000000286 24 6 -0.000000523 0.000000042 -0.000000178 25 6 -0.000000436 0.000000060 -0.000000124 26 6 -0.000000792 0.000000183 -0.000000282 27 6 -0.000000709 0.000000212 -0.000000241 28 6 -0.000000283 0.000000007 -0.000000075 29 6 0.000000067 -0.000000117 0.000000098 30 6 -0.000000002 -0.000000142 0.000000019 31 6 -0.000000208 0.000000041 -0.000000010 32 1 -0.000000190 -0.000000146 -0.000000029 33 1 0.000000862 -0.000000842 0.000000452 34 1 -0.000000193 0.000000678 -0.000000238 35 1 0.000001173 0.000001248 0.000000077 36 1 0.000000332 -0.000000484 0.000000215 37 1 -0.000001228 0.000000301 -0.000000450 38 1 -0.000001122 0.000000271 -0.000000410 39 1 -0.000000978 0.000000271 -0.000000368 40 1 0.000000414 -0.000000232 0.000000174 41 1 0.000000276 -0.000000202 0.000000129 42 1 0.000000419 -0.000000861 0.000000342 43 1 -0.000000197 -0.000000996 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001456 RMS 0.000000483 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 0.000000030 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= -3.23D-11 DEPred=-4.07D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00277 0.00331 0.00652 0.01068 Eigenvalues --- 0.01305 0.01500 0.01559 0.01615 0.01817 Eigenvalues --- 0.01903 0.01907 0.01995 0.02093 0.02120 Eigenvalues --- 0.02127 0.02168 0.02174 0.02208 0.02214 Eigenvalues --- 0.02230 0.02234 0.02249 0.02334 0.02406 Eigenvalues --- 0.02506 0.02553 0.02571 0.02608 0.02742 Eigenvalues --- 0.02871 0.03846 0.04255 0.04952 0.05712 Eigenvalues --- 0.05860 0.05884 0.06565 0.06753 0.07465 Eigenvalues --- 0.08268 0.08424 0.09219 0.10288 0.12126 Eigenvalues --- 0.12900 0.13097 0.15655 0.15823 0.15993 Eigenvalues --- 0.16000 0.16003 0.16008 0.16024 0.16100 Eigenvalues --- 0.16598 0.17823 0.18865 0.19715 0.21014 Eigenvalues --- 0.21925 0.22255 0.22758 0.22901 0.23738 Eigenvalues --- 0.23872 0.24283 0.24336 0.24586 0.24999 Eigenvalues --- 0.25163 0.25610 0.25909 0.26936 0.27956 Eigenvalues --- 0.28767 0.29719 0.30746 0.31753 0.32563 Eigenvalues --- 0.33144 0.34131 0.34355 0.34993 0.35065 Eigenvalues --- 0.35280 0.35367 0.35384 0.35447 0.35474 Eigenvalues --- 0.35501 0.35613 0.35688 0.35747 0.35898 Eigenvalues --- 0.36012 0.36378 0.36599 0.40806 0.41454 Eigenvalues --- 0.42680 0.42780 0.44446 0.46073 0.46338 Eigenvalues --- 0.46822 0.48034 0.48529 0.49185 0.49679 Eigenvalues --- 0.50114 0.51527 0.51727 0.52666 0.53662 Eigenvalues --- 0.54643 0.56207 0.57238 0.59102 0.60427 Eigenvalues --- 0.64841 0.67565 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.24417678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95132 0.04868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.397846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295343 7.292384 2 9 0 -1.137257 7.903304 3.757343 3 9 0 3.818461 9.714438 3.897123 4 8 0 3.133858 5.686785 4.876760 5 1 0 3.390440 5.429203 3.965272 6 7 0 5.357699 7.367966 0.980740 7 7 0 4.538669 5.974596 2.543784 8 7 0 5.011176 7.105341 3.122089 9 7 0 2.005102 7.550183 8.468287 10 7 0 -0.404186 9.354716 15.459117 11 6 0 4.766602 6.183696 1.261112 12 6 0 5.489159 7.921421 2.171406 13 6 0 4.924871 7.275089 4.562738 14 6 0 3.516370 7.001177 5.052424 15 6 0 2.372903 8.051390 4.906473 16 6 0 1.033187 7.531618 4.539912 17 6 0 0.076981 8.365165 4.097099 18 6 0 0.271864 9.797754 4.214310 19 6 0 1.548584 10.216227 4.189080 20 6 0 2.585782 9.405065 4.366253 21 6 0 3.014540 7.630050 6.283713 22 6 0 2.263964 6.939204 7.351956 23 6 0 1.049629 5.495459 8.874055 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268678 6.512000 11.616536 27 6 0 -0.078734 7.037707 12.848052 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910781 9.151745 12.213432 30 6 0 1.253397 8.616118 10.983744 31 6 0 -0.115863 8.912709 14.429318 32 1 0 4.496752 5.456338 0.509054 33 1 0 5.909636 8.892028 2.388623 34 1 0 0.829907 6.474756 4.644887 35 1 0 -0.578233 10.415035 4.498064 36 1 0 3.615492 8.436266 6.690835 37 1 0 0.527476 4.685064 9.359732 38 1 0 0.014809 5.481102 11.398230 39 1 0 -0.596985 6.426361 13.577643 40 1 0 1.158781 10.179900 12.450643 41 1 0 1.771616 9.219646 10.249411 42 1 0 5.255225 8.280349 4.805181 43 1 0 5.586399 6.550791 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940493 4.201233 0.000000 5 H 3.741705 5.163763 4.307097 0.981322 0.000000 6 N 7.591473 7.083824 4.047280 4.790700 4.066490 7 N 5.582213 6.116271 4.041862 2.738450 1.906964 8 N 5.633752 6.232457 2.971638 2.935217 2.479352 9 N 2.563262 5.673809 5.372877 4.200644 5.166707 10 N 9.355936 11.814207 12.314213 11.745542 12.724673 11 C 6.831496 6.636548 4.507068 3.998210 3.126590 12 C 6.899404 6.813583 2.997372 4.226107 3.719372 13 C 4.677091 6.147578 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605589 2.336962 3.596613 2.815971 3.210451 17 C 4.713320 1.342805 3.982361 4.138368 4.429025 18 C 5.633799 2.404866 3.561727 5.052714 5.373247 19 C 5.819266 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354729 3.792969 4.076241 21 C 2.870410 4.867713 3.269062 2.402090 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063079 7.087740 4.512093 5.438743 24 C 2.544561 6.213674 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745842 6.397005 7.375183 26 C 4.709670 8.104276 9.079973 7.369859 8.334248 27 C 6.083391 9.192971 10.122852 8.699841 9.670896 28 C 6.771022 9.507786 10.014756 9.167003 10.146344 29 C 6.299686 8.789682 8.827923 8.412775 9.382866 30 C 4.983863 7.644881 7.616171 7.029394 7.998895 31 C 8.201207 10.768157 11.271593 10.593330 11.572607 32 H 7.345231 6.948459 5.483657 4.581205 3.629064 33 H 7.405475 7.246356 2.706463 4.916234 4.563259 34 H 3.021476 2.588092 4.470586 2.445987 2.848049 35 H 6.255883 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610530 3.078920 3.329037 4.064698 37 H 2.446090 6.671968 8.121901 5.281450 6.152276 38 H 4.435974 8.097991 9.415705 7.231897 8.163727 39 H 6.781259 9.945428 11.136430 9.495869 10.454260 40 H 7.123350 9.275135 8.969573 9.025116 9.977521 41 H 4.914456 7.234725 6.692231 6.572837 7.515215 42 H 5.277482 6.488756 2.223842 3.351403 3.508833 43 H 4.675119 6.978204 3.801614 2.605730 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819151 3.322577 3.615660 10.989502 16 C 5.603203 4.324031 4.244564 4.046862 11.163278 17 C 6.212253 5.294740 5.184986 4.846558 11.415173 18 C 6.498120 5.967648 5.559057 5.113904 11.273820 19 C 5.737194 5.444175 4.775523 5.062391 11.470363 20 C 4.826489 4.347790 3.566400 4.539213 11.488867 21 C 5.803499 4.364695 3.775942 2.407843 9.942344 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167334 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746742 3.742254 4.826925 27 C 13.057448 11.341453 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178500 5.071667 2.591397 29 C 12.211892 10.805459 10.181038 4.217660 3.507820 30 C 10.884083 9.434171 8.843583 2.833514 4.829292 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892766 4.291819 4.494392 4.141981 11.258984 35 H 7.542645 7.051199 6.639946 5.535672 11.013593 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013096 8.054160 3.344692 7.737967 38 H 11.858787 9.955403 9.802874 4.102064 5.627721 39 H 13.965201 12.178878 11.884069 5.842889 3.486026 40 H 12.533816 11.280695 10.550629 4.846734 3.489227 41 H 10.109251 8.807021 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111546 43 H 4.152065 2.772482 2.082459 5.053931 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689487 1.559412 0.000000 16 C 5.148378 5.061368 3.900196 2.590412 1.483027 17 C 5.898659 5.761673 4.990704 3.821323 2.454547 18 C 6.479619 5.908828 5.304311 4.364642 2.818377 19 C 5.932111 4.986509 4.493242 3.867052 2.425010 20 C 4.977458 3.930413 3.169659 2.667490 1.472953 21 C 5.512547 4.808295 2.595595 1.470846 1.576710 22 C 6.628149 6.180997 3.869493 2.619200 2.688719 23 C 8.499791 8.397631 6.063995 4.791331 4.901585 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290814 6.184999 5.984878 26 C 11.294862 10.883491 8.486372 7.339916 7.198779 27 C 12.588240 12.073655 9.681882 8.584750 8.372977 28 C 12.909456 12.179308 9.844644 8.843416 8.523548 29 C 11.984573 11.104843 8.841260 7.917960 7.532611 30 C 10.620210 9.802121 7.517140 6.550545 6.205275 31 C 14.306908 13.515004 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199251 5.469878 4.173250 2.767722 2.221494 35 H 7.546479 6.960222 6.336214 5.359806 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314737 7.004032 5.731559 5.879563 38 H 11.217590 11.002633 8.605292 7.405458 7.369524 39 H 13.435918 13.014553 10.605647 9.483115 9.308605 40 H 12.417391 11.380492 9.210885 8.390241 7.932158 41 H 9.948691 8.986639 6.786941 5.913920 5.502123 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062468 3.636595 2.647860 22 C 3.126237 4.172571 4.688773 4.610252 3.885673 23 C 4.788633 5.656904 6.389670 6.669602 6.161579 24 C 4.880498 5.632731 6.062410 6.221654 5.788344 25 C 6.132392 6.712385 6.954225 7.133690 6.846958 26 C 7.190460 7.746799 8.098712 8.398009 8.142813 27 C 8.396756 8.852433 9.070958 9.366373 9.200268 28 C 8.689671 9.057729 9.053338 9.246465 9.153797 29 C 7.843642 8.196877 8.050560 8.119738 8.027953 30 C 6.538166 6.990909 6.941536 6.986769 6.796240 31 C 10.051273 10.348514 10.260606 10.456195 10.431039 32 H 5.705337 6.392943 7.101161 6.700061 5.841423 33 H 5.500773 6.100520 5.994827 4.900400 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701236 2.720764 37 H 5.620434 6.437499 7.258120 7.640161 7.172856 38 H 7.230369 7.850362 8.385003 8.760463 8.453170 39 H 9.249845 9.700201 9.989654 10.349476 10.190799 40 H 8.343191 8.616568 8.292758 8.270833 8.245851 41 H 5.999425 6.438390 6.245472 6.145773 5.942121 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918472 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965312 3.098459 4.346626 4.736674 6.078036 35 H 4.883923 5.320167 6.782437 6.368735 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787012 11.411515 33 H 11.074264 12.194209 12.177219 11.026462 9.779202 34 H 6.994302 8.272512 8.735485 8.028430 6.704169 35 H 8.162327 9.020983 8.932684 7.958641 6.975315 36 H 6.258314 7.315367 7.290566 6.190836 4.903153 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738336 8.632248 7.368990 43 H 8.453553 9.654835 9.879110 8.944853 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127842 5.620324 6.061153 0.000000 35 H 10.054878 8.139800 6.990117 4.186910 0.000000 36 H 8.604309 6.918887 4.896922 3.974029 5.129435 37 H 6.632312 9.730597 9.760254 5.052150 7.595457 38 H 4.580447 11.775507 11.294087 6.874545 8.503392 39 H 2.671845 14.059698 13.176107 9.046131 9.917087 40 H 2.673134 13.268595 11.201494 8.646737 8.143464 41 H 4.596565 10.791821 8.889461 6.311254 6.326827 42 H 11.039587 5.196828 2.577238 4.782186 6.219360 43 H 11.231952 4.791814 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500082 6.336047 4.949237 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484759 8.875023 10.707088 8.879315 43 H 3.185548 6.905730 8.517526 10.538162 9.360304 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982801 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988704327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3063 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2269 211. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000091 -0.000000243 2 9 0.000000360 0.000001512 -0.000000277 3 9 0.000001050 -0.000000274 0.000000366 4 8 -0.000000481 -0.000000114 -0.000000137 5 1 -0.000000485 -0.000000108 -0.000000075 6 7 0.000000374 -0.000000458 0.000000375 7 7 -0.000000115 -0.000000507 -0.000000013 8 7 0.000000184 -0.000000433 0.000000381 9 7 -0.000000097 -0.000000076 0.000000020 10 7 -0.000000157 0.000000049 0.000000069 11 6 0.000000017 -0.000000343 0.000000031 12 6 0.000000545 -0.000000692 0.000000126 13 6 0.000000055 -0.000000757 0.000000189 14 6 -0.000000179 -0.000000082 0.000000051 15 6 0.000000347 0.000000127 -0.000000230 16 6 0.000000439 0.000000609 0.000000048 17 6 0.000000344 0.000000803 -0.000000122 18 6 0.000001098 0.000001081 0.000000064 19 6 0.000001382 0.000000546 0.000000191 20 6 0.000000643 -0.000000028 0.000000341 21 6 0.000000090 -0.000000266 0.000000137 22 6 -0.000000243 -0.000000084 -0.000000106 23 6 -0.000000947 0.000000176 -0.000000412 24 6 -0.000000503 0.000000005 -0.000000079 25 6 -0.000000443 0.000000017 -0.000000150 26 6 -0.000000777 0.000000158 -0.000000292 27 6 -0.000000744 0.000000154 -0.000000257 28 6 -0.000000279 0.000000011 -0.000000082 29 6 0.000000121 -0.000000108 0.000000029 30 6 -0.000000009 -0.000000072 0.000000028 31 6 -0.000000175 -0.000000009 -0.000000132 32 1 -0.000000170 -0.000000148 0.000000004 33 1 0.000000821 -0.000000843 0.000000485 34 1 -0.000000195 0.000000758 -0.000000256 35 1 0.000001109 0.000001240 0.000000078 36 1 0.000000290 -0.000000498 0.000000215 37 1 -0.000001252 0.000000349 -0.000000442 38 1 -0.000001149 0.000000299 -0.000000412 39 1 -0.000001017 0.000000276 -0.000000366 40 1 0.000000446 -0.000000226 0.000000198 41 1 0.000000307 -0.000000219 0.000000143 42 1 0.000000434 -0.000000894 0.000000340 43 1 -0.000000206 -0.000001021 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000488 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 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= 0.00D+00 DEPred=-4.40D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00311 0.00351 0.00695 0.01059 Eigenvalues --- 0.01225 0.01501 0.01601 0.01659 0.01818 Eigenvalues --- 0.01900 0.01911 0.01994 0.02097 0.02118 Eigenvalues --- 0.02124 0.02169 0.02174 0.02210 0.02216 Eigenvalues --- 0.02233 0.02238 0.02250 0.02322 0.02398 Eigenvalues --- 0.02513 0.02551 0.02577 0.02614 0.02745 Eigenvalues --- 0.02922 0.03928 0.04634 0.05096 0.05720 Eigenvalues --- 0.05866 0.05900 0.06548 0.06744 0.07477 Eigenvalues --- 0.08088 0.08570 0.09244 0.10458 0.12213 Eigenvalues --- 0.13042 0.14089 0.15626 0.15848 0.15992 Eigenvalues --- 0.16000 0.16002 0.16008 0.16033 0.16103 Eigenvalues --- 0.16573 0.17785 0.18857 0.19790 0.21002 Eigenvalues --- 0.21874 0.22433 0.22822 0.22900 0.23811 Eigenvalues --- 0.23908 0.24304 0.24342 0.24608 0.24998 Eigenvalues --- 0.25182 0.25825 0.26039 0.26998 0.27873 Eigenvalues --- 0.28979 0.29717 0.30831 0.31783 0.32615 Eigenvalues --- 0.33165 0.34187 0.34371 0.35008 0.35057 Eigenvalues --- 0.35320 0.35368 0.35418 0.35440 0.35469 Eigenvalues --- 0.35492 0.35626 0.35678 0.35745 0.35899 Eigenvalues --- 0.36011 0.36381 0.36578 0.40923 0.41472 Eigenvalues --- 0.42556 0.42773 0.44552 0.46072 0.46327 Eigenvalues --- 0.46895 0.48409 0.48562 0.48958 0.49798 Eigenvalues --- 0.50206 0.51549 0.51750 0.52636 0.53426 Eigenvalues --- 0.54643 0.56290 0.57025 0.59013 0.60341 Eigenvalues --- 0.64843 0.67431 1.30457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.68008065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24107 0.75893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.281456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295347 7.292381 2 9 0 -1.137258 7.903297 3.757339 3 9 0 3.818457 9.714440 3.897123 4 8 0 3.133860 5.686786 4.876761 5 1 0 3.390447 5.429202 3.965275 6 7 0 5.357698 7.367967 0.980742 7 7 0 4.538679 5.974593 2.543788 8 7 0 5.011178 7.105343 3.122091 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404177 9.354713 15.459121 11 6 0 4.766610 6.183693 1.261116 12 6 0 5.489154 7.921425 2.171406 13 6 0 4.924871 7.275093 4.562740 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372901 8.051389 4.906471 16 6 0 1.033187 7.531615 4.539908 17 6 0 0.076979 8.365161 4.097096 18 6 0 0.271860 9.797750 4.214307 19 6 0 1.548579 10.216225 4.189078 20 6 0 2.585778 9.405064 4.366251 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263962 6.939206 7.351955 23 6 0 1.049623 5.495463 8.874052 24 6 0 1.314162 6.747658 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268669 6.512004 11.616533 27 6 0 -0.078741 7.037710 12.848049 28 6 0 0.241590 8.363918 13.153335 29 6 0 0.910795 9.151741 12.213438 30 6 0 1.253408 8.616115 10.983749 31 6 0 -0.115856 8.912707 14.429321 32 1 0 4.496766 5.456331 0.509060 33 1 0 5.909623 8.892036 2.388621 34 1 0 0.829909 6.474753 4.644882 35 1 0 -0.578239 10.415029 4.498061 36 1 0 3.615487 8.436270 6.690834 37 1 0 0.527467 4.685069 9.359728 38 1 0 0.014791 5.481109 11.398222 39 1 0 -0.596999 6.426366 13.577637 40 1 0 1.158802 10.179893 12.450652 41 1 0 1.771633 9.219641 10.249419 42 1 0 5.255224 8.280354 4.805182 43 1 0 5.586400 6.550797 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163767 4.307099 0.981322 0.000000 6 N 7.591471 7.083822 4.047281 4.790699 4.066489 7 N 5.582215 6.116279 4.041867 2.738451 1.906965 8 N 5.633754 6.232458 2.971640 2.935216 2.479351 9 N 2.563262 5.673813 5.372876 4.200643 5.166706 10 N 9.355936 11.814217 12.314213 11.745541 12.724672 11 C 6.831496 6.636552 4.507073 3.998210 3.126589 12 C 6.899403 6.813578 2.997370 4.226105 3.719370 13 C 4.677093 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210454 17 C 4.713313 1.342805 3.982361 4.138369 4.429029 18 C 5.633792 2.404866 3.561727 5.052714 5.373250 19 C 5.819262 3.570680 2.342941 4.847870 5.134019 20 C 5.125004 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063074 7.087738 4.512093 5.438744 24 C 2.544561 6.213675 6.692863 4.943295 5.918780 25 C 3.990885 7.240335 7.745842 6.397005 7.375183 26 C 4.709671 8.104274 9.079971 7.369859 8.334248 27 C 6.083392 9.192971 10.122851 8.699841 9.670896 28 C 6.771022 9.507793 10.014756 9.167002 10.146344 29 C 6.299686 8.789696 8.827924 8.412774 9.382866 30 C 4.983863 7.644894 7.616171 7.029393 7.998895 31 C 8.201207 10.768165 11.271593 10.593330 11.572607 32 H 7.345231 6.948467 5.483663 4.581205 3.629064 33 H 7.405473 7.246346 2.706456 4.916231 4.563256 34 H 3.021472 2.588092 4.470585 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023236 6.394747 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281450 6.152277 38 H 4.435974 8.097982 9.415703 7.231898 8.163727 39 H 6.781259 9.945425 11.136428 9.495869 10.454260 40 H 7.123350 9.275154 8.969575 9.025114 9.977521 41 H 4.914456 7.234743 6.692233 6.572836 7.515214 42 H 5.277485 6.488757 2.223842 3.351403 3.508832 43 H 4.675124 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708909 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606472 13 C 3.609248 2.432408 1.453180 4.884058 12.306693 14 C 4.483706 2.896938 2.443663 3.775375 11.367020 15 C 4.978697 3.819155 3.322577 3.615663 10.989506 16 C 5.603199 4.324036 4.244564 4.046866 11.163284 17 C 6.212250 5.294747 5.184987 4.846561 11.415180 18 C 6.498119 5.967655 5.559058 5.113905 11.273826 19 C 5.737193 5.444182 4.775525 5.062392 11.470367 20 C 4.826488 4.347796 3.566401 4.539214 11.488869 21 C 5.803498 4.364697 3.775942 2.407843 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569924 7.250390 1.377245 6.861855 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041737 9.746742 3.742255 4.826925 27 C 13.057447 11.341454 10.977528 4.877228 3.506010 28 C 13.241545 11.693431 11.178498 5.071668 2.591397 29 C 12.211891 10.805459 10.181036 4.217660 3.507820 30 C 10.884082 9.434171 8.843582 2.833514 4.829293 31 C 14.601723 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349026 14.522951 34 H 5.892761 4.291822 4.494391 4.141987 11.258992 35 H 7.542644 7.051206 6.639947 5.535673 11.013600 36 H 6.064794 4.910206 4.056507 2.556917 9.689380 37 H 10.036757 8.013098 8.054161 3.344692 7.737967 38 H 11.858786 9.955405 9.802876 4.102064 5.627721 39 H 13.965200 12.178880 11.884069 5.842890 3.486026 40 H 12.533815 11.280695 10.550626 4.846734 3.489227 41 H 10.109250 8.807021 8.109482 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152066 2.772479 2.082459 5.053929 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744127 4.148313 2.689486 1.559411 0.000000 16 C 5.148380 5.061363 3.900196 2.590412 1.483027 17 C 5.898663 5.761668 4.990704 3.821323 2.454547 18 C 6.479624 5.908824 5.304311 4.364642 2.818376 19 C 5.932116 4.986506 4.493243 3.867052 2.425010 20 C 4.977462 3.930410 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018479 4.834574 4.749233 25 C 10.215347 9.658315 7.290813 6.184999 5.984880 26 C 11.294862 10.883490 8.486373 7.339916 7.198780 27 C 12.588240 12.073654 9.681882 8.584750 8.372978 28 C 12.909456 12.179305 9.844642 8.843415 8.523551 29 C 11.984573 11.104840 8.841256 7.917959 7.532616 30 C 10.620210 9.802119 7.517137 6.550544 6.205280 31 C 14.306909 13.515002 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897948 5.530131 33 H 3.148471 1.079844 2.882886 4.049549 4.422065 34 H 5.199251 5.469873 4.173249 2.767722 2.221494 35 H 7.546485 6.960219 6.336214 5.359805 3.803002 36 H 5.990078 4.919444 2.755287 2.180298 2.208190 37 H 9.263030 9.314737 7.004034 5.731560 5.879561 38 H 11.217590 11.002633 8.605294 7.405459 7.369523 39 H 13.435918 13.014552 10.605648 9.483115 9.308605 40 H 12.417392 11.380489 9.210879 8.390240 7.932165 41 H 9.948691 8.986635 6.786935 5.913919 5.502130 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610251 3.885672 23 C 4.788631 5.656899 6.389664 6.669598 6.161576 24 C 4.880500 5.632732 6.062409 6.221653 5.788343 25 C 6.132396 6.712388 6.954227 7.133690 6.846959 26 C 7.190460 7.746797 8.098709 8.398006 8.142811 27 C 8.396758 8.852433 9.070956 9.366371 9.200268 28 C 8.689676 9.057735 9.053342 9.246467 9.153799 29 C 7.843651 8.196888 8.050569 8.119745 8.027957 30 C 6.538175 6.990920 6.941545 6.986776 6.796244 31 C 10.051279 10.348521 10.260611 10.456199 10.431041 32 H 5.705341 6.392950 7.101170 6.700070 5.841429 33 H 5.500765 6.100510 5.994817 4.900391 3.901560 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230365 7.850355 8.384994 8.760456 8.453166 39 H 9.249845 9.700198 9.989649 10.349472 10.190797 40 H 8.343203 8.616583 8.292773 8.270844 8.245857 41 H 5.999437 6.438406 6.245487 6.145784 5.942127 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014564 6.460578 8.787328 8.611687 9.788202 34 H 2.965313 3.098462 4.346626 4.736678 6.078041 35 H 4.883921 5.320165 6.782430 6.368733 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074261 12.194206 12.177215 11.026458 9.779197 34 H 6.994304 8.272515 8.735492 8.028440 6.704179 35 H 8.162321 9.020980 8.932689 7.958653 6.975326 36 H 6.258314 7.315366 7.290564 6.190833 4.903150 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738334 8.632245 7.368986 43 H 8.453554 9.654834 9.879106 8.944846 7.635907 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127850 5.620325 6.061144 0.000000 35 H 10.054884 8.139809 6.990108 4.186910 0.000000 36 H 8.604307 6.918889 4.896920 3.974029 5.129432 37 H 6.632312 9.730597 9.760252 5.052149 7.595448 38 H 4.580447 11.775507 11.294086 6.874543 8.503380 39 H 2.671845 14.059699 13.176105 9.046133 9.917080 40 H 2.673134 13.268597 11.201488 8.646749 8.143482 41 H 4.596565 10.791823 8.889456 6.311266 6.326845 42 H 11.039585 5.196829 2.577239 4.782186 6.219360 43 H 11.231947 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500079 6.336047 4.949236 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484762 8.875026 10.707089 8.879309 43 H 3.185548 6.905734 8.517531 10.538164 9.360295 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982792 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988410864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2651 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2142 1805. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000817 0.000000103 -0.000000264 2 9 0.000000455 0.000001526 -0.000000233 3 9 0.000001051 -0.000000270 0.000000348 4 8 -0.000000486 -0.000000126 -0.000000110 5 1 -0.000000500 -0.000000122 -0.000000137 6 7 0.000000460 -0.000000523 0.000000305 7 7 -0.000000269 -0.000000372 0.000000029 8 7 0.000000175 -0.000000587 0.000000227 9 7 -0.000000174 -0.000000102 -0.000000017 10 7 -0.000000163 0.000000050 0.000000034 11 6 -0.000000005 -0.000000297 0.000000052 12 6 0.000000589 -0.000000679 0.000000277 13 6 0.000000103 -0.000000722 0.000000205 14 6 -0.000000048 -0.000000339 0.000000029 15 6 0.000000384 0.000000161 0.000000088 16 6 0.000000171 0.000000624 -0.000000098 17 6 0.000000442 0.000001008 -0.000000139 18 6 0.000001065 0.000001002 0.000000082 19 6 0.000001082 0.000000431 0.000000243 20 6 0.000000832 0.000000160 0.000000193 21 6 0.000000064 -0.000000203 0.000000078 22 6 -0.000000282 -0.000000078 -0.000000039 23 6 -0.000000900 0.000000170 -0.000000300 24 6 -0.000000508 0.000000050 -0.000000178 25 6 -0.000000426 0.000000024 -0.000000149 26 6 -0.000000782 0.000000160 -0.000000248 27 6 -0.000000679 0.000000183 -0.000000243 28 6 -0.000000286 0.000000052 -0.000000063 29 6 0.000000034 -0.000000139 0.000000058 30 6 -0.000000005 -0.000000072 0.000000033 31 6 -0.000000149 -0.000000056 -0.000000193 32 1 -0.000000205 -0.000000142 -0.000000012 33 1 0.000000877 -0.000000856 0.000000469 34 1 -0.000000198 0.000000696 -0.000000229 35 1 0.000001209 0.000001201 0.000000042 36 1 0.000000316 -0.000000481 0.000000226 37 1 -0.000001226 0.000000322 -0.000000444 38 1 -0.000001114 0.000000281 -0.000000402 39 1 -0.000000975 0.000000265 -0.000000363 40 1 0.000000403 -0.000000221 0.000000167 41 1 0.000000259 -0.000000210 0.000000129 42 1 0.000000432 -0.000000861 0.000000340 43 1 -0.000000204 -0.000001011 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 3.64D-12 DEPred=-8.28D-12 R=-4.39D-01 Trust test=-4.39D-01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00221 0.00307 0.00639 0.01087 Eigenvalues --- 0.01326 0.01516 0.01587 0.01599 0.01817 Eigenvalues --- 0.01906 0.01907 0.02008 0.02106 0.02121 Eigenvalues --- 0.02124 0.02168 0.02174 0.02208 0.02212 Eigenvalues --- 0.02231 0.02236 0.02251 0.02315 0.02400 Eigenvalues --- 0.02512 0.02552 0.02578 0.02605 0.02742 Eigenvalues --- 0.02883 0.03872 0.04660 0.05285 0.05714 Eigenvalues --- 0.05860 0.05895 0.06549 0.06781 0.07484 Eigenvalues --- 0.08142 0.08413 0.09268 0.10434 0.11926 Eigenvalues --- 0.13065 0.14757 0.15640 0.15856 0.15992 Eigenvalues --- 0.16001 0.16003 0.16008 0.16041 0.16136 Eigenvalues --- 0.16620 0.17797 0.18884 0.19836 0.20987 Eigenvalues --- 0.21861 0.22436 0.22768 0.22908 0.23855 Eigenvalues --- 0.23886 0.24301 0.24368 0.24577 0.24999 Eigenvalues --- 0.25221 0.25820 0.26262 0.26973 0.27950 Eigenvalues --- 0.29174 0.29736 0.30720 0.31813 0.32646 Eigenvalues --- 0.33164 0.34327 0.34381 0.35006 0.35076 Eigenvalues --- 0.35312 0.35367 0.35413 0.35470 0.35492 Eigenvalues --- 0.35511 0.35629 0.35709 0.35737 0.35897 Eigenvalues --- 0.36011 0.36397 0.36694 0.41120 0.41454 Eigenvalues --- 0.42654 0.42812 0.44564 0.46071 0.46313 Eigenvalues --- 0.46906 0.48283 0.48582 0.49057 0.49963 Eigenvalues --- 0.50600 0.51477 0.51732 0.52660 0.53630 Eigenvalues --- 0.54630 0.56340 0.57355 0.59077 0.60441 Eigenvalues --- 0.64811 0.67470 1.32403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.47146338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46256 0.53744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.563360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292382 2 9 0 -1.137257 7.903303 3.757343 3 9 0 3.818460 9.714438 3.897124 4 8 0 3.133859 5.686785 4.876760 5 1 0 3.390444 5.429202 3.965273 6 7 0 5.357696 7.367967 0.980740 7 7 0 4.538675 5.974593 2.543786 8 7 0 5.011177 7.105342 3.122089 9 7 0 2.005104 7.550183 8.468287 10 7 0 -0.404184 9.354716 15.459117 11 6 0 4.766605 6.183694 1.261113 12 6 0 5.489154 7.921423 2.171405 13 6 0 4.924872 7.275090 4.562738 14 6 0 3.516370 7.001177 5.052424 15 6 0 2.372903 8.051389 4.906472 16 6 0 1.033188 7.531617 4.539911 17 6 0 0.076981 8.365164 4.097099 18 6 0 0.271863 9.797753 4.214310 19 6 0 1.548583 10.216227 4.189080 20 6 0 2.585781 9.405064 4.366253 21 6 0 3.014540 7.630050 6.283712 22 6 0 2.263964 6.939204 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268676 6.512001 11.616535 27 6 0 -0.078735 7.037708 12.848051 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910785 9.151744 12.213434 30 6 0 1.253400 8.616117 10.983745 31 6 0 -0.115862 8.912709 14.429319 32 1 0 4.496759 5.456334 0.509057 33 1 0 5.909626 8.892033 2.388621 34 1 0 0.829908 6.474755 4.644886 35 1 0 -0.578234 10.415034 4.498065 36 1 0 3.615490 8.436267 6.690835 37 1 0 0.527469 4.685067 9.359729 38 1 0 0.014805 5.481103 11.398228 39 1 0 -0.596988 6.426363 13.577641 40 1 0 1.158786 10.179898 12.450645 41 1 0 1.771621 9.219645 10.249413 42 1 0 5.255226 8.280350 4.805181 43 1 0 5.586399 6.550792 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163767 4.307098 0.981322 0.000000 6 N 7.591472 7.083822 4.047279 4.790699 4.066489 7 N 5.582215 6.116278 4.041865 2.738451 1.906965 8 N 5.633753 6.232458 2.971639 2.935216 2.479351 9 N 2.563262 5.673810 5.372876 4.200644 5.166707 10 N 9.355936 11.814208 12.314212 11.745542 12.724673 11 C 6.831496 6.636551 4.507071 3.998210 3.126589 12 C 6.899403 6.813579 2.997370 4.226106 3.719370 13 C 4.677092 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965992 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138368 4.429028 18 C 5.633795 2.404866 3.561727 5.052714 5.373249 19 C 5.819264 3.570680 2.342941 4.847870 5.134018 20 C 5.125006 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063075 7.087738 4.512093 5.438744 24 C 2.544561 6.213673 6.692863 4.943295 5.918780 25 C 3.990885 7.240331 7.745842 6.397005 7.375183 26 C 4.709671 8.104275 9.079971 7.369859 8.334248 27 C 6.083392 9.192970 10.122851 8.699841 9.670896 28 C 6.771022 9.507786 10.014755 9.167003 10.146344 29 C 6.299686 8.789684 8.827922 8.412775 9.382866 30 C 4.983863 7.644883 7.616170 7.029394 7.998895 31 C 8.201207 10.768157 11.271592 10.593330 11.572607 32 H 7.345231 6.948465 5.483661 4.581205 3.629064 33 H 7.405473 7.246348 2.706456 4.916232 4.563257 34 H 3.021473 2.588092 4.470586 2.445987 2.848051 35 H 6.255878 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.097989 9.415704 7.231898 8.163727 39 H 6.781259 9.945426 11.136429 9.495869 10.454260 40 H 7.123350 9.275138 8.969573 9.025115 9.977521 41 H 4.914456 7.234728 6.692230 6.572837 7.515214 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675122 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149487 0.000000 10 N 15.708909 14.235971 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606473 13 C 3.609248 2.432408 1.453180 4.884059 12.306695 14 C 4.483706 2.896937 2.443663 3.775375 11.367021 15 C 4.978697 3.819154 3.322577 3.615662 10.989504 16 C 5.603200 4.324035 4.244564 4.046864 11.163279 17 C 6.212250 5.294746 5.184987 4.846560 11.415173 18 C 6.498118 5.967654 5.559057 5.113904 11.273819 19 C 5.737192 5.444180 4.775524 5.062392 11.470363 20 C 4.826487 4.347794 3.566400 4.539213 11.488867 21 C 5.803498 4.364697 3.775942 2.407843 9.942344 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569924 7.250391 1.377245 6.861856 25 C 10.647101 8.982380 8.576081 2.457541 5.387463 26 C 11.821630 10.041737 9.746742 3.742255 4.826925 27 C 13.057447 11.341454 10.977528 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071668 2.591397 29 C 12.211891 10.805460 10.181037 4.217660 3.507820 30 C 10.884082 9.434172 8.843583 2.833514 4.829293 31 C 14.601723 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349027 14.522952 34 H 5.892763 4.291822 4.494392 4.141984 11.258986 35 H 7.542643 7.051204 6.639946 5.535673 11.013593 36 H 6.064794 4.910206 4.056507 2.556917 9.689381 37 H 10.036758 8.013098 8.054161 3.344692 7.737967 38 H 11.858785 9.955405 9.802875 4.102064 5.627721 39 H 13.965200 12.178880 11.884069 5.842889 3.486026 40 H 12.533815 11.280696 10.550628 4.846734 3.489227 41 H 10.109250 8.807022 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152066 2.772479 2.082459 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744126 4.148313 2.689486 1.559411 0.000000 16 C 5.148380 5.061364 3.900196 2.590412 1.483027 17 C 5.898662 5.761669 4.990704 3.821323 2.454547 18 C 6.479622 5.908824 5.304311 4.364642 2.818376 19 C 5.932114 4.986505 4.493242 3.867052 2.425010 20 C 4.977461 3.930410 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180996 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018479 4.834574 4.749232 25 C 10.215347 9.658316 7.290814 6.184999 5.984879 26 C 11.294862 10.883490 8.486372 7.339916 7.198780 27 C 12.588240 12.073654 9.681882 8.584750 8.372978 28 C 12.909456 12.179306 9.844644 8.843416 8.523549 29 C 11.984573 11.104841 8.841259 7.917959 7.532613 30 C 10.620210 9.802120 7.517139 6.550545 6.205276 31 C 14.306909 13.515003 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049550 4.422066 34 H 5.199252 5.469874 4.173250 2.767722 2.221494 35 H 7.546483 6.960218 6.336214 5.359806 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217590 11.002632 8.605293 7.405459 7.369524 39 H 13.435918 13.014552 10.605647 9.483115 9.308606 40 H 12.417392 11.380490 9.210883 8.390241 7.932161 41 H 9.948691 8.986637 6.786940 5.913920 5.502125 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126237 4.172571 4.688772 4.610252 3.885672 23 C 4.788631 5.656900 6.389666 6.669599 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788343 25 C 6.132393 6.712385 6.954225 7.133689 6.846958 26 C 7.190460 7.746798 8.098711 8.398008 8.142812 27 C 8.396756 8.852432 9.070957 9.366372 9.200268 28 C 8.689672 9.057729 9.053338 9.246464 9.153797 29 C 7.843644 8.196879 8.050561 8.119739 8.027953 30 C 6.538168 6.990911 6.941537 6.986770 6.796240 31 C 10.051274 10.348514 10.260606 10.456195 10.431039 32 H 5.705340 6.392948 7.101167 6.700067 5.841427 33 H 5.500766 6.100512 5.994818 4.900391 3.901561 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437494 7.258115 7.640158 7.172853 38 H 7.230368 7.850360 8.385000 8.760461 8.453169 39 H 9.249845 9.700199 9.989652 10.349475 10.190798 40 H 8.343194 8.616570 8.292760 8.270835 8.245852 41 H 5.999428 6.438393 6.245474 6.145775 5.942122 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014565 6.460579 8.787328 8.611687 9.788203 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883922 5.320166 6.782433 6.368733 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051763 4.063337 6.029627 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074261 12.194207 12.177216 11.026459 9.779199 34 H 6.994303 8.272513 8.735487 8.028433 6.704172 35 H 8.162324 9.020981 8.932684 7.958643 6.975316 36 H 6.258314 7.315367 7.290565 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738336 8.632248 7.368989 43 H 8.453553 9.654835 9.879109 8.944851 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127844 5.620326 6.061146 0.000000 35 H 10.054878 8.139806 6.990109 4.186910 0.000000 36 H 8.604308 6.918888 4.896920 3.974029 5.129433 37 H 6.632312 9.730597 9.760252 5.052148 7.595451 38 H 4.580447 11.775508 11.294086 6.874545 8.503388 39 H 2.671845 14.059699 13.176105 9.046132 9.917084 40 H 2.673134 13.268596 11.201491 8.646740 8.143467 41 H 4.596565 10.791822 8.889458 6.311257 6.326830 42 H 11.039587 5.196829 2.577239 4.782186 6.219361 43 H 11.231951 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949237 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875024 10.707088 8.879314 43 H 3.185549 6.905733 8.517527 10.538163 9.360303 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989061996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000853 0.000000072 -0.000000286 2 9 0.000000515 0.000001519 -0.000000220 3 9 0.000001057 -0.000000271 0.000000349 4 8 -0.000000504 -0.000000175 -0.000000128 5 1 -0.000000497 -0.000000128 -0.000000116 6 7 0.000000464 -0.000000507 0.000000278 7 7 -0.000000190 -0.000000387 0.000000020 8 7 0.000000160 -0.000000591 0.000000206 9 7 -0.000000162 -0.000000123 0.000000036 10 7 -0.000000141 0.000000040 0.000000070 11 6 0.000000014 -0.000000346 0.000000096 12 6 0.000000514 -0.000000649 0.000000296 13 6 0.000000113 -0.000000716 0.000000176 14 6 -0.000000022 -0.000000324 0.000000049 15 6 0.000000421 0.000000143 0.000000136 16 6 0.000000064 0.000000657 -0.000000165 17 6 0.000000396 0.000001065 -0.000000165 18 6 0.000001101 0.000000972 0.000000090 19 6 0.000001047 0.000000371 0.000000239 20 6 0.000000822 0.000000287 0.000000183 21 6 0.000000096 -0.000000220 0.000000114 22 6 -0.000000321 -0.000000058 -0.000000014 23 6 -0.000000910 0.000000215 -0.000000313 24 6 -0.000000488 0.000000061 -0.000000230 25 6 -0.000000436 0.000000037 -0.000000156 26 6 -0.000000843 0.000000187 -0.000000257 27 6 -0.000000713 0.000000323 -0.000000216 28 6 -0.000000295 0.000000059 0.000000012 29 6 0.000000047 -0.000000205 0.000000180 30 6 0.000000028 -0.000000091 0.000000068 31 6 -0.000000110 -0.000000124 -0.000000412 32 1 -0.000000185 -0.000000160 -0.000000023 33 1 0.000000856 -0.000000838 0.000000472 34 1 -0.000000194 0.000000629 -0.000000231 35 1 0.000001225 0.000001187 0.000000051 36 1 0.000000331 -0.000000464 0.000000227 37 1 -0.000001227 0.000000319 -0.000000450 38 1 -0.000001160 0.000000289 -0.000000429 39 1 -0.000001003 0.000000284 -0.000000408 40 1 0.000000456 -0.000000266 0.000000173 41 1 0.000000305 -0.000000226 0.000000141 42 1 0.000000435 -0.000000835 0.000000353 43 1 -0.000000214 -0.000001008 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000487 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 0.000000054 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= 3.87D-11 DEPred=-5.56D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00231 0.00384 0.00736 0.01063 Eigenvalues --- 0.01303 0.01500 0.01601 0.01684 0.01820 Eigenvalues --- 0.01901 0.01910 0.02000 0.02097 0.02118 Eigenvalues --- 0.02125 0.02170 0.02175 0.02210 0.02221 Eigenvalues --- 0.02233 0.02247 0.02248 0.02312 0.02425 Eigenvalues --- 0.02519 0.02552 0.02589 0.02615 0.02737 Eigenvalues --- 0.02945 0.03945 0.04647 0.05192 0.05717 Eigenvalues --- 0.05861 0.05912 0.06587 0.06755 0.07482 Eigenvalues --- 0.08265 0.08646 0.09233 0.10370 0.12101 Eigenvalues --- 0.13183 0.13820 0.15763 0.15864 0.15994 Eigenvalues --- 0.16001 0.16003 0.16008 0.16029 0.16096 Eigenvalues --- 0.16615 0.17783 0.18853 0.19816 0.21017 Eigenvalues --- 0.21993 0.22508 0.22744 0.22921 0.23873 Eigenvalues --- 0.23906 0.24326 0.24403 0.24580 0.24997 Eigenvalues --- 0.25142 0.25743 0.25909 0.27030 0.27986 Eigenvalues --- 0.28938 0.29757 0.31124 0.31788 0.32569 Eigenvalues --- 0.33173 0.34230 0.34369 0.35007 0.35077 Eigenvalues --- 0.35318 0.35368 0.35413 0.35465 0.35485 Eigenvalues --- 0.35507 0.35615 0.35712 0.35763 0.35903 Eigenvalues --- 0.36012 0.36389 0.36657 0.40965 0.42057 Eigenvalues --- 0.42748 0.43492 0.45137 0.46087 0.46407 Eigenvalues --- 0.46865 0.48258 0.48544 0.49454 0.49810 Eigenvalues --- 0.50128 0.51528 0.51750 0.52666 0.53758 Eigenvalues --- 0.54754 0.56284 0.57495 0.59083 0.60645 Eigenvalues --- 0.64838 0.67663 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.50192823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36655 0.63345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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-0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.908976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137260 7.903301 3.757347 3 9 0 3.818456 9.714436 3.897116 4 8 0 3.133859 5.686784 4.876761 5 1 0 3.390438 5.429203 3.965272 6 7 0 5.357710 7.367966 0.980742 7 7 0 4.538664 5.974601 2.543782 8 7 0 5.011176 7.105343 3.122089 9 7 0 2.005102 7.550184 8.468286 10 7 0 -0.404183 9.354717 15.459117 11 6 0 4.766603 6.183700 1.261111 12 6 0 5.489169 7.921419 2.171408 13 6 0 4.924871 7.275090 4.562738 14 6 0 3.516370 7.001177 5.052423 15 6 0 2.372902 8.051388 4.906471 16 6 0 1.033186 7.531615 4.539910 17 6 0 0.076978 8.365163 4.097102 18 6 0 0.271861 9.797752 4.214314 19 6 0 1.548581 10.216224 4.189081 20 6 0 2.585779 9.405063 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937958 7.291315 10.666853 26 6 0 0.268677 6.512001 11.616536 27 6 0 -0.078735 7.037708 12.848051 28 6 0 0.241587 8.363920 13.153332 29 6 0 0.910783 9.151745 12.213433 30 6 0 1.253399 8.616118 10.983744 31 6 0 -0.115862 8.912709 14.429318 32 1 0 4.496751 5.456344 0.509052 33 1 0 5.909652 8.892023 2.388627 34 1 0 0.829907 6.474753 4.644884 35 1 0 -0.578236 10.415032 4.498072 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527474 4.685065 9.359731 38 1 0 0.014807 5.481103 11.398229 39 1 0 -0.596987 6.426363 13.577642 40 1 0 1.158784 10.179899 12.450643 41 1 0 1.771618 9.219646 10.249411 42 1 0 5.255224 8.280351 4.805181 43 1 0 5.586399 6.550793 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940496 4.201233 0.000000 5 H 3.741705 5.163763 4.307094 0.981322 0.000000 6 N 7.591477 7.083838 4.047279 4.790704 4.066495 7 N 5.582213 6.116268 4.041854 2.738449 1.906965 8 N 5.633754 6.232461 2.971635 2.935218 2.479353 9 N 2.563262 5.673806 5.372880 4.200643 5.166706 10 N 9.355935 11.814205 12.314217 11.745541 12.724672 11 C 6.831498 6.636552 4.507061 3.998212 3.126593 12 C 6.899408 6.813596 2.997375 4.226111 3.719376 13 C 4.677092 6.147580 2.760002 2.414343 2.473611 14 C 3.359429 4.913993 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965988 16 C 3.605587 2.336963 3.596612 2.815972 3.210449 17 C 4.713316 1.342805 3.982360 4.138369 4.429024 18 C 5.633794 2.404867 3.561727 5.052715 5.373245 19 C 5.819263 3.570679 2.342941 4.847870 5.134014 20 C 5.125006 4.060428 1.354729 3.792968 4.076238 21 C 2.870411 4.867712 3.269065 2.402089 3.218725 22 C 1.744267 5.041727 4.696197 2.907209 3.875393 23 C 1.715764 6.063074 7.087741 4.512092 5.438743 24 C 2.544561 6.213670 6.692866 4.943295 5.918780 25 C 3.990885 7.240327 7.745846 6.397005 7.375182 26 C 4.709670 8.104272 9.079975 7.369859 8.334247 27 C 6.083391 9.192967 10.122856 8.699841 9.670895 28 C 6.771022 9.507783 10.014760 9.167002 10.146343 29 C 6.299686 8.789681 8.827927 8.412775 9.382865 30 C 4.983863 7.644879 7.616175 7.029394 7.998895 31 C 8.201207 10.768154 11.271597 10.593330 11.572606 32 H 7.345233 6.948460 5.483649 4.581207 3.629066 33 H 7.405480 7.246374 2.706474 4.916238 4.563263 34 H 3.021476 2.588092 4.470584 2.445987 2.848046 35 H 6.255876 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610528 3.078923 3.329037 4.064698 37 H 2.446090 6.671963 8.121902 5.281450 6.152276 38 H 4.435974 8.097986 9.415707 7.231897 8.163726 39 H 6.781258 9.945423 11.136433 9.495869 10.454259 40 H 7.123350 9.275135 8.969578 9.025115 9.977521 41 H 4.914456 7.234725 6.692236 6.572837 7.515214 42 H 5.277483 6.488758 2.223844 3.351403 3.508834 43 H 4.675121 6.978206 3.801616 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708912 14.235968 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483710 2.896934 2.443663 3.775375 11.367020 15 C 4.978704 3.819145 3.322576 3.615662 10.989504 16 C 5.603210 4.324025 4.244565 4.046863 11.163279 17 C 6.212264 5.294736 5.184989 4.846556 11.415171 18 C 6.498131 5.967643 5.559059 5.113899 11.273815 19 C 5.737202 5.444169 4.775524 5.062389 11.470361 20 C 4.826493 4.347783 3.566399 4.539213 11.488868 21 C 5.803502 4.364693 3.775942 2.407843 9.942343 22 C 7.095595 5.405853 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769844 24 C 9.314504 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041735 9.746742 3.742254 4.826925 27 C 13.057451 11.341452 10.977528 4.877228 3.506010 28 C 13.241548 11.693429 11.178499 5.071667 2.591397 29 C 12.211895 10.805457 10.181037 4.217660 3.507820 30 C 10.884085 9.434169 8.843583 2.833514 4.829292 31 C 14.601727 13.098208 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349034 14.522957 34 H 5.892772 4.291813 4.494392 4.141984 11.258987 35 H 7.542657 7.051194 6.639947 5.535665 11.013586 36 H 6.064796 4.910203 4.056506 2.556918 9.689381 37 H 10.036763 8.013096 8.054161 3.344692 7.737967 38 H 11.858790 9.955403 9.802875 4.102064 5.627721 39 H 13.965204 12.178878 11.884069 5.842889 3.486026 40 H 12.533818 11.280693 10.550628 4.846734 3.489227 41 H 10.109254 8.807019 8.109485 2.452351 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111544 43 H 4.152063 2.772486 2.082460 5.053930 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610960 1.516145 0.000000 15 C 4.744124 4.148322 2.689486 1.559411 0.000000 16 C 5.148378 5.061376 3.900197 2.590412 1.483027 17 C 5.898661 5.761685 4.990705 3.821323 2.454547 18 C 6.479621 5.908840 5.304312 4.364642 2.818376 19 C 5.932110 4.986519 4.493242 3.867051 2.425010 20 C 4.977455 3.930420 3.169659 2.667489 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063995 4.791332 4.901585 24 C 8.811845 8.385928 6.018479 4.834574 4.749233 25 C 10.215347 9.658320 7.290813 6.184999 5.984879 26 C 11.294863 10.883493 8.486372 7.339916 7.198781 27 C 12.588241 12.073657 9.681882 8.584750 8.372979 28 C 12.909456 12.179310 9.844644 8.843416 8.523550 29 C 11.984573 11.104845 8.841259 7.917959 7.532614 30 C 10.620210 9.802124 7.517139 6.550545 6.205277 31 C 14.306909 13.515006 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897946 5.530124 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199250 5.469885 4.173250 2.767723 2.221494 35 H 7.546482 6.960235 6.336213 5.359805 3.803001 36 H 5.990076 4.919446 2.755286 2.180298 2.208191 37 H 9.263033 9.314741 7.004033 5.731560 5.879563 38 H 11.217592 11.002636 8.605292 7.405458 7.369525 39 H 13.435919 13.014555 10.605647 9.483115 9.308606 40 H 12.417391 11.380494 9.210883 8.390241 7.932161 41 H 9.948691 8.986641 6.786940 5.913920 5.502125 42 H 4.146701 2.668393 1.085569 2.172793 2.893175 43 H 3.889204 3.185367 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172569 4.688769 4.610249 3.885673 23 C 4.788632 5.656900 6.389665 6.669598 6.161578 24 C 4.880498 5.632728 6.062404 6.221650 5.788344 25 C 6.132393 6.712382 6.954220 7.133687 6.846959 26 C 7.190460 7.746796 8.098707 8.398006 8.142813 27 C 8.396757 8.852429 9.070953 9.366370 9.200269 28 C 8.689672 9.057727 9.053333 9.246462 9.153798 29 C 7.843644 8.196876 8.050556 8.119736 8.027954 30 C 6.538168 6.990908 6.941532 6.986767 6.796241 31 C 10.051275 10.348512 10.260601 10.456193 10.431040 32 H 5.705335 6.392943 7.101161 6.700058 5.841419 33 H 5.500786 6.100537 5.994845 4.900417 3.901581 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701233 2.720763 37 H 5.620433 6.437495 7.258114 7.640157 7.172855 38 H 7.230369 7.850358 8.384996 8.760459 8.453170 39 H 9.249846 9.700197 9.989648 10.349473 10.190799 40 H 8.343194 8.616567 8.292755 8.270832 8.245853 41 H 5.999428 6.438390 6.245469 6.145772 5.942123 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877456 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047510 9.483568 10.918473 33 H 5.014573 6.460586 8.787334 8.611694 9.788209 34 H 2.965313 3.098461 4.346627 4.736677 6.078039 35 H 4.883918 5.320161 6.782429 6.368727 7.078864 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074267 12.194212 12.177222 11.026466 9.779205 34 H 6.994304 8.272515 8.735489 8.028434 6.704173 35 H 8.162318 9.020974 8.932676 7.958635 6.975308 36 H 6.258314 7.315366 7.290565 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632247 7.368988 43 H 8.453552 9.654834 9.879108 8.944851 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464230 4.163290 0.000000 34 H 10.127846 5.620321 6.061163 0.000000 35 H 10.054870 8.139800 6.990136 4.186910 0.000000 36 H 8.604308 6.918887 4.896925 3.974030 5.129429 37 H 6.632312 9.730599 9.760258 5.052151 7.595449 38 H 4.580447 11.775509 11.294091 6.874547 8.503382 39 H 2.671844 14.059699 13.176110 9.046134 9.917078 40 H 2.673134 13.268594 11.201497 8.646742 8.143459 41 H 4.596565 10.791820 8.889465 6.311258 6.326821 42 H 11.039586 5.196828 2.577237 4.782186 6.219360 43 H 11.231950 4.791815 3.555708 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294402 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875023 10.707087 8.879313 43 H 3.185548 6.905731 8.517527 10.538162 9.360302 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988688926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3063 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000769 0.000000145 -0.000000266 2 9 0.000000423 0.000001535 -0.000000248 3 9 0.000001070 -0.000000262 0.000000361 4 8 -0.000000492 -0.000000076 -0.000000107 5 1 -0.000000477 -0.000000148 -0.000000159 6 7 0.000000363 -0.000000483 0.000000376 7 7 -0.000000120 -0.000000405 0.000000000 8 7 0.000000228 -0.000000500 0.000000406 9 7 -0.000000075 -0.000000112 -0.000000088 10 7 -0.000000201 0.000000100 0.000000184 11 6 0.000000017 -0.000000351 -0.000000002 12 6 0.000000516 -0.000000694 0.000000149 13 6 0.000000086 -0.000000717 0.000000130 14 6 -0.000000152 -0.000000285 0.000000111 15 6 0.000000327 0.000000253 0.000000007 16 6 0.000000299 0.000000637 -0.000000059 17 6 0.000000449 0.000000864 -0.000000098 18 6 0.000000972 0.000000981 0.000000055 19 6 0.000001336 0.000000571 0.000000214 20 6 0.000000703 -0.000000053 0.000000280 21 6 0.000000020 -0.000000237 0.000000060 22 6 -0.000000245 -0.000000051 -0.000000077 23 6 -0.000000965 0.000000148 -0.000000384 24 6 -0.000000512 0.000000026 -0.000000078 25 6 -0.000000437 0.000000004 -0.000000148 26 6 -0.000000796 0.000000157 -0.000000271 27 6 -0.000000732 0.000000076 -0.000000280 28 6 -0.000000273 0.000000031 -0.000000094 29 6 0.000000122 -0.000000093 -0.000000021 30 6 0.000000016 -0.000000050 0.000000039 31 6 -0.000000150 -0.000000038 -0.000000190 32 1 -0.000000187 -0.000000163 -0.000000006 33 1 0.000000854 -0.000000849 0.000000490 34 1 -0.000000194 0.000000766 -0.000000229 35 1 0.000001164 0.000001212 0.000000053 36 1 0.000000284 -0.000000522 0.000000213 37 1 -0.000001249 0.000000342 -0.000000432 38 1 -0.000001136 0.000000302 -0.000000409 39 1 -0.000001001 0.000000273 -0.000000353 40 1 0.000000425 -0.000000213 0.000000192 41 1 0.000000278 -0.000000221 0.000000136 42 1 0.000000431 -0.000000885 0.000000349 43 1 -0.000000219 -0.000001016 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000036 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= -5.14D-11 DEPred=-2.91D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00299 0.00337 0.00691 0.01079 Eigenvalues --- 0.01305 0.01503 0.01587 0.01629 0.01817 Eigenvalues --- 0.01906 0.01907 0.02003 0.02101 0.02119 Eigenvalues --- 0.02124 0.02169 0.02173 0.02209 0.02217 Eigenvalues --- 0.02232 0.02237 0.02251 0.02323 0.02407 Eigenvalues --- 0.02506 0.02553 0.02567 0.02611 0.02743 Eigenvalues --- 0.02914 0.03870 0.04477 0.05163 0.05715 Eigenvalues --- 0.05860 0.05878 0.06552 0.06759 0.07478 Eigenvalues --- 0.08191 0.08552 0.09247 0.10446 0.12057 Eigenvalues --- 0.13015 0.14064 0.15594 0.15836 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16031 0.16110 Eigenvalues --- 0.16620 0.17828 0.18896 0.19793 0.20988 Eigenvalues --- 0.21859 0.22449 0.22716 0.22884 0.23785 Eigenvalues --- 0.23884 0.24252 0.24358 0.24583 0.24999 Eigenvalues --- 0.25205 0.25770 0.26084 0.26970 0.27924 Eigenvalues --- 0.28861 0.29745 0.30642 0.31812 0.32589 Eigenvalues --- 0.33156 0.34293 0.34357 0.35006 0.35078 Eigenvalues --- 0.35310 0.35369 0.35419 0.35467 0.35489 Eigenvalues --- 0.35497 0.35622 0.35708 0.35744 0.35898 Eigenvalues --- 0.36010 0.36393 0.36666 0.40655 0.41084 Eigenvalues --- 0.42598 0.42778 0.44671 0.46083 0.46320 Eigenvalues --- 0.46850 0.48035 0.48540 0.49057 0.49791 Eigenvalues --- 0.50242 0.51534 0.51765 0.52637 0.53555 Eigenvalues --- 0.54607 0.56246 0.57165 0.59094 0.60406 Eigenvalues --- 0.64811 0.67530 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.25435292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04536532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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-0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.974716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295346 7.292382 2 9 0 -1.137259 7.903297 3.757342 3 9 0 3.818456 9.714439 3.897121 4 8 0 3.133861 5.686785 4.876761 5 1 0 3.390446 5.429202 3.965275 6 7 0 5.357700 7.367967 0.980742 7 7 0 4.538677 5.974594 2.543787 8 7 0 5.011178 7.105344 3.122091 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404178 9.354714 15.459120 11 6 0 4.766609 6.183694 1.261115 12 6 0 5.489156 7.921424 2.171406 13 6 0 4.924871 7.275093 4.562739 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372901 8.051388 4.906470 16 6 0 1.033187 7.531614 4.539909 17 6 0 0.076978 8.365160 4.097098 18 6 0 0.271859 9.797749 4.214308 19 6 0 1.548579 10.216225 4.189078 20 6 0 2.585777 9.405063 4.366251 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049624 5.495462 8.874052 24 6 0 1.314163 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268669 6.512004 11.616532 27 6 0 -0.078742 7.037710 12.848049 28 6 0 0.241590 8.363919 13.153334 29 6 0 0.910795 9.151741 12.213438 30 6 0 1.253409 8.616115 10.983749 31 6 0 -0.115857 8.912707 14.429321 32 1 0 4.496764 5.456333 0.509059 33 1 0 5.909628 8.892034 2.388622 34 1 0 0.829909 6.474752 4.644884 35 1 0 -0.578239 10.415028 4.498063 36 1 0 3.615487 8.436270 6.690834 37 1 0 0.527468 4.685068 9.359728 38 1 0 0.014790 5.481109 11.398222 39 1 0 -0.597000 6.426367 13.577636 40 1 0 1.158803 10.179893 12.450652 41 1 0 1.771635 9.219640 10.249419 42 1 0 5.255223 8.280354 4.805181 43 1 0 5.586400 6.550797 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163767 4.307097 0.981322 0.000000 6 N 7.591472 7.083826 4.047280 4.790700 4.066490 7 N 5.582215 6.116278 4.041864 2.738451 1.906965 8 N 5.633753 6.232459 2.971638 2.935217 2.479351 9 N 2.563262 5.673811 5.372877 4.200643 5.166706 10 N 9.355936 11.814213 12.314214 11.745541 12.724672 11 C 6.831496 6.636554 4.507070 3.998210 3.126590 12 C 6.899404 6.813582 2.997371 4.226106 3.719371 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210453 17 C 4.713313 1.342805 3.982361 4.138369 4.429028 18 C 5.633792 2.404866 3.561727 5.052714 5.373249 19 C 5.819262 3.570680 2.342941 4.847870 5.134018 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875393 23 C 1.715764 6.063073 7.087738 4.512093 5.438743 24 C 2.544561 6.213673 6.692863 4.943295 5.918780 25 C 3.990885 7.240332 7.745843 6.397005 7.375182 26 C 4.709671 8.104271 9.079972 7.369859 8.334248 27 C 6.083392 9.192967 10.122852 8.699841 9.670896 28 C 6.771022 9.507790 10.014757 9.167002 10.146344 29 C 6.299686 8.789693 8.827925 8.412774 9.382865 30 C 4.983863 7.644891 7.616172 7.029393 7.998895 31 C 8.201207 10.768161 11.271594 10.593330 11.572607 32 H 7.345231 6.948467 5.483660 4.581205 3.629064 33 H 7.405474 7.246352 2.706459 4.916232 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848050 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736156 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671960 8.121899 5.281450 6.152277 38 H 4.435974 8.097979 9.415703 7.231898 8.163727 39 H 6.781259 9.945420 11.136429 9.495869 10.454260 40 H 7.123350 9.275151 8.969576 9.025114 9.977521 41 H 4.914456 7.234742 6.692234 6.572836 7.515214 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675123 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432408 1.453180 4.884058 12.306693 14 C 4.483707 2.896937 2.443663 3.775375 11.367020 15 C 4.978698 3.819153 3.322576 3.615663 10.989506 16 C 5.603202 4.324035 4.244565 4.046865 11.163283 17 C 6.212253 5.294746 5.184988 4.846560 11.415178 18 C 6.498121 5.967654 5.559058 5.113904 11.273823 19 C 5.737195 5.444180 4.775525 5.062392 11.470366 20 C 4.826488 4.347793 3.566401 4.539214 11.488869 21 C 5.803498 4.364697 3.775942 2.407842 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769845 24 C 9.314500 7.569924 7.250390 1.377245 6.861856 25 C 10.647101 8.982379 8.576080 2.457541 5.387463 26 C 11.821631 10.041737 9.746742 3.742255 4.826925 27 C 13.057448 11.341454 10.977528 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071668 2.591397 29 C 12.211892 10.805459 10.181036 4.217660 3.507820 30 C 10.884082 9.434171 8.843581 2.833514 4.829293 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349027 14.522952 34 H 5.892764 4.291821 4.494392 4.141986 11.258990 35 H 7.542646 7.051204 6.639947 5.535672 11.013598 36 H 6.064794 4.910206 4.056507 2.556917 9.689380 37 H 10.036758 8.013098 8.054161 3.344692 7.737967 38 H 11.858786 9.955405 9.802876 4.102065 5.627721 39 H 13.965201 12.178880 11.884070 5.842890 3.486026 40 H 12.533815 11.280694 10.550626 4.846734 3.489227 41 H 10.109250 8.807020 8.109482 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152065 2.772480 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744126 4.148314 2.689486 1.559411 0.000000 16 C 5.148380 5.061366 3.900197 2.590412 1.483027 17 C 5.898663 5.761671 4.990705 3.821323 2.454547 18 C 6.479624 5.908827 5.304311 4.364642 2.818376 19 C 5.932115 4.986508 4.493243 3.867052 2.425010 20 C 4.977461 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576711 22 C 6.628150 6.180996 3.869493 2.619200 2.688719 23 C 8.499791 8.397631 6.063996 4.791332 4.901584 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658316 7.290813 6.184999 5.984880 26 C 11.294863 10.883490 8.486373 7.339917 7.198780 27 C 12.588240 12.073654 9.681882 8.584750 8.372978 28 C 12.909456 12.179306 9.844643 8.843415 8.523551 29 C 11.984573 11.104841 8.841256 7.917959 7.532617 30 C 10.620210 9.802119 7.517137 6.550544 6.205280 31 C 14.306909 13.515002 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199251 5.469876 4.173250 2.767723 2.221494 35 H 7.546484 6.960221 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208191 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217591 11.002634 8.605295 7.405459 7.369522 39 H 13.435918 13.014553 10.605648 9.483115 9.308605 40 H 12.417391 11.380489 9.210879 8.390240 7.932165 41 H 9.948691 8.986636 6.786935 5.913919 5.502130 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610251 3.885672 23 C 4.788630 5.656898 6.389664 6.669598 6.161576 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132395 6.712386 6.954225 7.133690 6.846959 26 C 7.190458 7.746795 8.098707 8.398005 8.142811 27 C 8.396756 8.852430 9.070954 9.366370 9.200267 28 C 8.689675 9.057733 9.053340 9.246466 9.153799 29 C 7.843650 8.196886 8.050568 8.119744 8.027957 30 C 6.538174 6.990918 6.941544 6.986775 6.796244 31 C 10.051278 10.348518 10.260609 10.456198 10.431041 32 H 5.705341 6.392950 7.101168 6.700068 5.841427 33 H 5.500769 6.100515 5.994821 4.900395 3.901563 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720762 37 H 5.620430 6.437492 7.258112 7.640156 7.172853 38 H 7.230364 7.850352 8.384991 8.760455 8.453166 39 H 9.249843 9.700195 9.989647 10.349471 10.190796 40 H 8.343202 8.616581 8.292772 8.270843 8.245857 41 H 5.999437 6.438405 6.245486 6.145784 5.942128 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014566 6.460579 8.787329 8.611688 9.788203 34 H 2.965313 3.098461 4.346625 4.736676 6.078040 35 H 4.883921 5.320165 6.782429 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074263 12.194207 12.177216 11.026459 9.779198 34 H 6.994302 8.272514 8.735491 8.028439 6.704178 35 H 8.162319 9.020978 8.932687 7.958651 6.975324 36 H 6.258314 7.315367 7.290564 6.190834 4.903150 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738334 8.632244 7.368986 43 H 8.453554 9.654835 9.879106 8.944846 7.635907 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127848 5.620325 6.061148 0.000000 35 H 10.054882 8.139808 6.990112 4.186910 0.000000 36 H 8.604307 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730597 9.760253 5.052148 7.595448 38 H 4.580447 11.775508 11.294087 6.874541 8.503378 39 H 2.671845 14.059699 13.176106 9.046130 9.917077 40 H 2.673134 13.268597 11.201490 8.646748 8.143481 41 H 4.596565 10.791823 8.889457 6.311266 6.326844 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231948 4.791812 3.555716 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500079 6.336047 4.949236 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875026 10.707089 8.879309 43 H 3.185548 6.905733 8.517531 10.538164 9.360295 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988852131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2032 1910. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000844 0.000000050 -0.000000269 2 9 0.000000481 0.000001519 -0.000000226 3 9 0.000001110 -0.000000254 0.000000325 4 8 -0.000000486 -0.000000138 -0.000000140 5 1 -0.000000501 -0.000000122 -0.000000117 6 7 0.000000496 -0.000000547 0.000000324 7 7 -0.000000321 -0.000000366 0.000000013 8 7 0.000000211 -0.000000590 0.000000227 9 7 -0.000000196 -0.000000112 0.000000071 10 7 -0.000000126 -0.000000002 -0.000000066 11 6 -0.000000002 -0.000000317 0.000000027 12 6 0.000000577 -0.000000651 0.000000273 13 6 0.000000087 -0.000000703 0.000000207 14 6 -0.000000018 -0.000000387 0.000000032 15 6 0.000000430 0.000000120 0.000000245 16 6 0.000000110 0.000000636 -0.000000163 17 6 0.000000421 0.000001049 -0.000000172 18 6 0.000001136 0.000001077 0.000000110 19 6 0.000001007 0.000000275 0.000000256 20 6 0.000000756 0.000000327 0.000000141 21 6 0.000000078 -0.000000187 -0.000000011 22 6 -0.000000332 -0.000000074 -0.000000001 23 6 -0.000000894 0.000000231 -0.000000282 24 6 -0.000000499 0.000000051 -0.000000218 25 6 -0.000000426 0.000000024 -0.000000157 26 6 -0.000000758 0.000000184 -0.000000305 27 6 -0.000000708 0.000000104 -0.000000262 28 6 -0.000000268 0.000000015 -0.000000118 29 6 0.000000087 -0.000000082 0.000000004 30 6 -0.000000009 -0.000000141 0.000000005 31 6 -0.000000221 0.000000058 0.000000036 32 1 -0.000000212 -0.000000149 -0.000000016 33 1 0.000000883 -0.000000865 0.000000477 34 1 -0.000000202 0.000000643 -0.000000229 35 1 0.000001231 0.000001182 0.000000055 36 1 0.000000342 -0.000000459 0.000000245 37 1 -0.000001217 0.000000325 -0.000000453 38 1 -0.000001116 0.000000284 -0.000000397 39 1 -0.000000980 0.000000268 -0.000000343 40 1 0.000000403 -0.000000210 0.000000186 41 1 0.000000258 -0.000000209 0.000000137 42 1 0.000000443 -0.000000840 0.000000351 43 1 -0.000000209 -0.000001016 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000052 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= 2.73D-11 DEPred=-2.97D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00195 0.00305 0.00661 0.01091 Eigenvalues --- 0.01291 0.01515 0.01587 0.01604 0.01818 Eigenvalues --- 0.01905 0.01908 0.02000 0.02104 0.02120 Eigenvalues --- 0.02125 0.02168 0.02174 0.02208 0.02214 Eigenvalues --- 0.02231 0.02236 0.02251 0.02325 0.02393 Eigenvalues --- 0.02519 0.02552 0.02591 0.02603 0.02742 Eigenvalues --- 0.02868 0.03875 0.04651 0.05285 0.05733 Eigenvalues --- 0.05855 0.05912 0.06555 0.06785 0.07480 Eigenvalues --- 0.08273 0.08520 0.09266 0.10386 0.11883 Eigenvalues --- 0.13129 0.14695 0.15682 0.15863 0.15993 Eigenvalues --- 0.16001 0.16003 0.16008 0.16039 0.16125 Eigenvalues --- 0.16622 0.17743 0.18904 0.19836 0.21007 Eigenvalues --- 0.21916 0.22471 0.22763 0.22924 0.23865 Eigenvalues --- 0.23916 0.24345 0.24367 0.24593 0.24998 Eigenvalues --- 0.25205 0.25857 0.26164 0.27047 0.28015 Eigenvalues --- 0.29145 0.29732 0.30913 0.31806 0.32633 Eigenvalues --- 0.33170 0.34312 0.34376 0.35010 0.35080 Eigenvalues --- 0.35320 0.35370 0.35418 0.35470 0.35493 Eigenvalues --- 0.35517 0.35630 0.35723 0.35748 0.35899 Eigenvalues --- 0.36010 0.36406 0.36690 0.41062 0.42065 Eigenvalues --- 0.42723 0.42912 0.44677 0.46078 0.46319 Eigenvalues --- 0.46922 0.48469 0.48691 0.49164 0.49943 Eigenvalues --- 0.50428 0.51539 0.51779 0.52646 0.53639 Eigenvalues --- 0.54738 0.56302 0.57271 0.59077 0.60402 Eigenvalues --- 0.64848 0.67578 1.31603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.06554793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20213 0.79787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000011 0.000004 NO Predicted change in Energy=-1.145920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137258 7.903309 3.757346 3 9 0 3.818462 9.714436 3.897123 4 8 0 3.133857 5.686785 4.876759 5 1 0 3.390439 5.429203 3.965272 6 7 0 5.357700 7.367965 0.980740 7 7 0 4.538669 5.974595 2.543784 8 7 0 5.011176 7.105340 3.122089 9 7 0 2.005104 7.550182 8.468287 10 7 0 -0.404188 9.354716 15.459116 11 6 0 4.766602 6.183695 1.261112 12 6 0 5.489159 7.921420 2.171406 13 6 0 4.924872 7.275088 4.562738 14 6 0 3.516370 7.001176 5.052423 15 6 0 2.372904 8.051390 4.906473 16 6 0 1.033187 7.531619 4.539912 17 6 0 0.076981 8.365168 4.097101 18 6 0 0.271866 9.797757 4.214312 19 6 0 1.548587 10.216228 4.189081 20 6 0 2.585783 9.405065 4.366253 21 6 0 3.014541 7.630050 6.283713 22 6 0 2.263965 6.939204 7.351955 23 6 0 1.049627 5.495460 8.874053 24 6 0 1.314165 6.747656 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268685 6.511998 11.616539 27 6 0 -0.078728 7.037704 12.848054 28 6 0 0.241585 8.363919 13.153332 29 6 0 0.910774 9.151747 12.213429 30 6 0 1.253391 8.616120 10.983741 31 6 0 -0.115865 8.912709 14.429317 32 1 0 4.496752 5.456337 0.509054 33 1 0 5.909637 8.892027 2.388623 34 1 0 0.829906 6.474758 4.644887 35 1 0 -0.578230 10.415038 4.498068 36 1 0 3.615492 8.436265 6.690835 37 1 0 0.527470 4.685066 9.359730 38 1 0 0.014823 5.481097 11.398235 39 1 0 -0.596974 6.426357 13.577647 40 1 0 1.158768 10.179904 12.450637 41 1 0 1.771605 9.219650 10.249406 42 1 0 5.255227 8.280347 4.805182 43 1 0 5.586398 6.550788 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591473 7.083827 4.047279 4.790700 4.066490 7 N 5.582214 6.116275 4.041861 2.738450 1.906964 8 N 5.633753 6.232459 2.971637 2.935217 2.479351 9 N 2.563262 5.673808 5.372877 4.200644 5.166707 10 N 9.355936 11.814202 12.314214 11.745542 12.724673 11 C 6.831496 6.636551 4.507067 3.998210 3.126590 12 C 6.899404 6.813585 2.997371 4.226107 3.719372 13 C 4.677091 6.147579 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605588 2.336963 3.596613 2.815971 3.210452 17 C 4.713318 1.342805 3.982361 4.138368 4.429027 18 C 5.633798 2.404866 3.561727 5.052714 5.373247 19 C 5.819266 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438743 24 C 2.544561 6.213672 6.692864 4.943295 5.918780 25 C 3.990885 7.240328 7.745843 6.397005 7.375183 26 C 4.709670 8.104279 9.079974 7.369859 8.334248 27 C 6.083392 9.192972 10.122854 8.699841 9.670896 28 C 6.771022 9.507782 10.014757 9.167003 10.146344 29 C 6.299686 8.789674 8.827923 8.412775 9.382866 30 C 4.983863 7.644873 7.616171 7.029395 7.998896 31 C 8.201207 10.768152 11.271594 10.593330 11.572607 32 H 7.345231 6.948463 5.483657 4.581205 3.629064 33 H 7.405475 7.246357 2.706462 4.916234 4.563259 34 H 3.021475 2.588092 4.470585 2.445987 2.848050 35 H 6.255881 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671964 8.121900 5.281450 6.152277 38 H 4.435974 8.097999 9.415706 7.231897 8.163726 39 H 6.781258 9.945432 11.136431 9.495869 10.454260 40 H 7.123350 9.275124 8.969573 9.025116 9.977522 41 H 4.914456 7.234713 6.692230 6.572838 7.515215 42 H 5.277482 6.488757 2.223842 3.351403 3.508833 43 H 4.675119 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819151 3.322577 3.615661 10.989503 16 C 5.603204 4.324032 4.244565 4.046863 11.163276 17 C 6.212255 5.294742 5.184988 4.846558 11.415169 18 C 6.498121 5.967650 5.559058 5.113903 11.273816 19 C 5.737194 5.444176 4.775523 5.062392 11.470362 20 C 4.826489 4.347790 3.566400 4.539213 11.488867 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095591 5.405855 5.046439 1.298653 8.870163 23 C 9.185323 7.243984 7.167334 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746741 3.742254 4.826925 27 C 13.057448 11.341453 10.977527 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181039 4.217660 3.507820 30 C 10.884083 9.434172 8.843584 2.833515 4.829293 31 C 14.601725 13.098210 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522955 34 H 5.892767 4.291820 4.494393 4.141982 11.258982 35 H 7.542646 7.051200 6.639946 5.535671 11.013589 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858786 9.955402 9.802873 4.102064 5.627721 39 H 13.965201 12.178878 11.884068 5.842889 3.486026 40 H 12.533817 11.280696 10.550630 4.846734 3.489227 41 H 10.109252 8.807022 8.109487 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152065 2.772481 2.082459 5.053930 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898661 5.761674 4.990705 3.821323 2.454547 18 C 6.479621 5.908829 5.304311 4.364642 2.818376 19 C 5.932112 4.986509 4.493242 3.867052 2.425010 20 C 4.977458 3.930413 3.169659 2.667489 1.472953 21 C 5.512547 4.808295 2.595595 1.470846 1.576710 22 C 6.628149 6.180997 3.869493 2.619200 2.688719 23 C 8.499791 8.397631 6.063995 4.791332 4.901585 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290814 6.184999 5.984879 26 C 11.294862 10.883490 8.486371 7.339916 7.198781 27 C 12.588240 12.073655 9.681881 8.584749 8.372979 28 C 12.909456 12.179308 9.844645 8.843416 8.523549 29 C 11.984573 11.104844 8.841261 7.917960 7.532611 30 C 10.620210 9.802122 7.517142 6.550546 6.205274 31 C 14.306909 13.515004 11.200010 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546481 6.960223 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731559 5.879562 38 H 11.217590 11.002632 8.605289 7.405458 7.369527 39 H 13.435918 13.014553 10.605645 9.483114 9.308608 40 H 12.417392 11.380494 9.210887 8.390242 7.932157 41 H 9.948691 8.986640 6.786944 5.913921 5.502120 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688773 4.610252 3.885673 23 C 4.788632 5.656901 6.389668 6.669601 6.161578 24 C 4.880498 5.632730 6.062408 6.221653 5.788344 25 C 6.132392 6.712383 6.954224 7.133689 6.846958 26 C 7.190462 7.746801 8.098715 8.398011 8.142814 27 C 8.396757 8.852434 9.070960 9.366375 9.200270 28 C 8.689670 9.057726 9.053335 9.246464 9.153797 29 C 7.843638 8.196871 8.050553 8.119734 8.027951 30 C 6.538162 6.990903 6.941529 6.986765 6.796238 31 C 10.051272 10.348511 10.260603 10.456194 10.431039 32 H 5.705339 6.392946 7.101164 6.700063 5.841424 33 H 5.500774 6.100520 5.994827 4.900400 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720764 37 H 5.620432 6.437495 7.258117 7.640159 7.172855 38 H 7.230374 7.850368 8.385009 8.760468 8.453173 39 H 9.249848 9.700204 9.989658 10.349479 10.190801 40 H 8.343186 8.616559 8.292749 8.270827 8.245848 41 H 5.999419 6.438380 6.245461 6.145766 5.942117 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014568 6.460581 8.787330 8.611689 9.788205 34 H 2.965312 3.098459 4.346625 4.736673 6.078036 35 H 4.883922 5.320167 6.782435 6.368733 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029626 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074263 12.194208 12.177219 11.026463 9.779203 34 H 6.994303 8.272513 8.735484 8.028427 6.704166 35 H 8.162330 9.020985 8.932681 7.958633 6.975307 36 H 6.258313 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730521 9.738337 8.632250 7.368991 43 H 8.453550 9.654833 9.879110 8.944855 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127841 5.620325 6.061153 0.000000 35 H 10.054874 8.139803 6.990117 4.186910 0.000000 36 H 8.604309 6.918887 4.896922 3.974028 5.129433 37 H 6.632312 9.730597 9.760254 5.052148 7.595453 38 H 4.580447 11.775507 11.294086 6.874549 8.503399 39 H 2.671845 14.059698 13.176106 9.046134 9.917091 40 H 2.673134 13.268595 11.201495 8.646732 8.143452 41 H 4.596565 10.791821 8.889463 6.311248 6.326814 42 H 11.039588 5.196828 2.577239 4.782186 6.219361 43 H 11.231952 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949237 4.294403 0.000000 41 H 4.083753 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875021 10.707086 8.879317 43 H 3.185548 6.905731 8.517521 10.538159 9.360309 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982806 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989171977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000007 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2577 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1581. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000840 0.000000158 -0.000000270 2 9 0.000000353 0.000001477 -0.000000268 3 9 0.000000957 -0.000000266 0.000000391 4 8 -0.000000482 -0.000000131 -0.000000132 5 1 -0.000000499 -0.000000119 -0.000000085 6 7 0.000000462 -0.000000470 0.000000239 7 7 -0.000000152 -0.000000377 0.000000031 8 7 0.000000169 -0.000000600 0.000000155 9 7 -0.000000124 -0.000000092 -0.000000057 10 7 -0.000000113 -0.000000006 -0.000000057 11 6 -0.000000009 -0.000000374 0.000000123 12 6 0.000000504 -0.000000658 0.000000364 13 6 0.000000079 -0.000000732 0.000000205 14 6 -0.000000075 -0.000000210 0.000000073 15 6 0.000000312 0.000000116 0.000000013 16 6 0.000000204 0.000000667 -0.000000104 17 6 0.000000572 0.000000999 -0.000000084 18 6 0.000000970 0.000000911 0.000000079 19 6 0.000001177 0.000000591 0.000000194 20 6 0.000000940 0.000000039 0.000000253 21 6 0.000000085 -0.000000268 0.000000129 22 6 -0.000000271 -0.000000080 -0.000000090 23 6 -0.000000908 0.000000171 -0.000000344 24 6 -0.000000531 0.000000029 -0.000000133 25 6 -0.000000439 0.000000053 -0.000000139 26 6 -0.000000827 0.000000182 -0.000000271 27 6 -0.000000742 0.000000237 -0.000000250 28 6 -0.000000271 0.000000016 -0.000000082 29 6 0.000000098 -0.000000152 0.000000114 30 6 0.000000023 -0.000000104 0.000000054 31 6 -0.000000190 0.000000000 -0.000000110 32 1 -0.000000179 -0.000000154 -0.000000027 33 1 0.000000843 -0.000000842 0.000000460 34 1 -0.000000191 0.000000719 -0.000000241 35 1 0.000001202 0.000001223 0.000000051 36 1 0.000000314 -0.000000496 0.000000205 37 1 -0.000001237 0.000000312 -0.000000439 38 1 -0.000001172 0.000000291 -0.000000429 39 1 -0.000001023 0.000000288 -0.000000390 40 1 0.000000465 -0.000000251 0.000000195 41 1 0.000000323 -0.000000221 0.000000145 42 1 0.000000430 -0.000000869 0.000000344 43 1 -0.000000206 -0.000001002 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000054 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 1.05D-11 DEPred=-1.15D-11 R=-9.13D-01 Trust test=-9.13D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 Eigenvalues --- 0.00056 0.00233 0.00387 0.00756 0.01065 Eigenvalues --- 0.01320 0.01496 0.01605 0.01688 0.01819 Eigenvalues --- 0.01905 0.01911 0.02001 0.02100 0.02119 Eigenvalues --- 0.02124 0.02170 0.02176 0.02211 0.02221 Eigenvalues --- 0.02234 0.02248 0.02256 0.02310 0.02426 Eigenvalues --- 0.02518 0.02553 0.02592 0.02616 0.02752 Eigenvalues --- 0.02940 0.03953 0.04668 0.05167 0.05716 Eigenvalues --- 0.05865 0.05916 0.06582 0.06762 0.07481 Eigenvalues --- 0.08336 0.08658 0.09216 0.10338 0.12224 Eigenvalues --- 0.13138 0.13675 0.15760 0.15840 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16031 0.16098 Eigenvalues --- 0.16610 0.17800 0.18934 0.19838 0.21019 Eigenvalues --- 0.21986 0.22462 0.22785 0.22919 0.23842 Eigenvalues --- 0.23913 0.24336 0.24382 0.24587 0.24997 Eigenvalues --- 0.25119 0.25727 0.25916 0.27057 0.28040 Eigenvalues --- 0.29029 0.29761 0.30872 0.31795 0.32591 Eigenvalues --- 0.33197 0.34276 0.34362 0.35023 0.35091 Eigenvalues --- 0.35315 0.35373 0.35410 0.35464 0.35485 Eigenvalues --- 0.35501 0.35615 0.35720 0.35775 0.35908 Eigenvalues --- 0.36013 0.36404 0.36628 0.41049 0.42096 Eigenvalues --- 0.42745 0.43202 0.45273 0.46076 0.46319 Eigenvalues --- 0.46844 0.48212 0.48547 0.49466 0.49722 Eigenvalues --- 0.50132 0.51593 0.51798 0.52656 0.53660 Eigenvalues --- 0.54694 0.56269 0.57457 0.59076 0.60670 Eigenvalues --- 0.64825 0.67603 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.43332100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25697 0.74303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.390614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295343 7.292384 2 9 0 -1.137263 7.903302 3.757352 3 9 0 3.818454 9.714434 3.897112 4 8 0 3.133859 5.686783 4.876760 5 1 0 3.390434 5.429204 3.965270 6 7 0 5.357719 7.367966 0.980743 7 7 0 4.538656 5.974606 2.543778 8 7 0 5.011176 7.105343 3.122088 9 7 0 2.005102 7.550183 8.468286 10 7 0 -0.404185 9.354719 15.459115 11 6 0 4.766601 6.183704 1.261108 12 6 0 5.489179 7.921416 2.171410 13 6 0 4.924870 7.275090 4.562738 14 6 0 3.516369 7.001176 5.052422 15 6 0 2.372902 8.051386 4.906470 16 6 0 1.033185 7.531614 4.539911 17 6 0 0.076977 8.365163 4.097106 18 6 0 0.271860 9.797751 4.214319 19 6 0 1.548579 10.216223 4.189085 20 6 0 2.585779 9.405062 4.366250 21 6 0 3.014539 7.630050 6.283711 22 6 0 2.263963 6.939204 7.351954 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937958 7.291315 10.666853 26 6 0 0.268680 6.512001 11.616537 27 6 0 -0.078732 7.037708 12.848052 28 6 0 0.241586 8.363921 13.153331 29 6 0 0.910780 9.151747 12.213430 30 6 0 1.253396 8.616119 10.983742 31 6 0 -0.115863 8.912711 14.429317 32 1 0 4.496745 5.456352 0.509048 33 1 0 5.909670 8.892017 2.388632 34 1 0 0.829907 6.474752 4.644883 35 1 0 -0.578236 10.415031 4.498081 36 1 0 3.615489 8.436267 6.690833 37 1 0 0.527474 4.685065 9.359732 38 1 0 0.014813 5.481102 11.398231 39 1 0 -0.596982 6.426362 13.577644 40 1 0 1.158778 10.179902 12.450639 41 1 0 1.771613 9.219648 10.249408 42 1 0 5.255223 8.280350 4.805181 43 1 0 5.586399 6.550792 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967677 5.278149 0.000000 4 O 2.844514 4.940497 4.201232 0.000000 5 H 3.741705 5.163761 4.307092 0.981322 0.000000 6 N 7.591481 7.083850 4.047278 4.790708 4.066499 7 N 5.582213 6.116263 4.041846 2.738449 1.906965 8 N 5.633754 6.232463 2.971633 2.935219 2.479355 9 N 2.563262 5.673803 5.372882 4.200644 5.166706 10 N 9.355936 11.814198 12.314219 11.745541 12.724672 11 C 6.831500 6.636554 4.507055 3.998214 3.126595 12 C 6.899411 6.813609 2.997379 4.226114 3.719380 13 C 4.677092 6.147581 2.760003 2.414343 2.473612 14 C 3.359429 4.913993 2.964417 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484207 2.965985 16 C 3.605587 2.336963 3.596612 2.815972 3.210446 17 C 4.713314 1.342805 3.982359 4.138370 4.429022 18 C 5.633792 2.404867 3.561726 5.052715 5.373243 19 C 5.819261 3.570679 2.342941 4.847870 5.134012 20 C 5.125006 4.060428 1.354729 3.792968 4.076236 21 C 2.870411 4.867711 3.269066 2.402090 3.218725 22 C 1.744267 5.041725 4.696199 2.907209 3.875393 23 C 1.715764 6.063071 7.087743 4.512093 5.438743 24 C 2.544561 6.213666 6.692868 4.943295 5.918779 25 C 3.990885 7.240323 7.745848 6.397005 7.375182 26 C 4.709670 8.104269 9.079978 7.369859 8.334247 27 C 6.083391 9.192963 10.122858 8.699841 9.670895 28 C 6.771022 9.507777 10.014763 9.167003 10.146343 29 C 6.299686 8.789673 8.827929 8.412775 9.382865 30 C 4.983863 7.644872 7.616177 7.029394 7.998894 31 C 8.201207 10.768147 11.271599 10.593330 11.572606 32 H 7.345235 6.948459 5.483641 4.581208 3.629068 33 H 7.405484 7.246393 2.706486 4.916242 4.563267 34 H 3.021477 2.588092 4.470583 2.445988 2.848042 35 H 6.255872 2.677681 4.492537 6.023237 6.394740 36 H 3.736155 5.610527 3.078926 3.329037 4.064698 37 H 2.446090 6.671960 8.121903 5.281450 6.152276 38 H 4.435974 8.097985 9.415709 7.231897 8.163726 39 H 6.781258 9.945420 11.136435 9.495869 10.454259 40 H 7.123350 9.275126 8.969580 9.025115 9.977520 41 H 4.914456 7.234716 6.692237 6.572837 7.515214 42 H 5.277483 6.488759 2.223846 3.351403 3.508835 43 H 4.675121 6.978207 3.801617 2.605729 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633334 6.149487 0.000000 10 N 15.708915 14.235967 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206056 14.606478 13 C 3.609248 2.432410 1.453180 4.884059 12.306694 14 C 4.483713 2.896931 2.443663 3.775375 11.367021 15 C 4.978708 3.819139 3.322576 3.615662 10.989504 16 C 5.603218 4.324019 4.244566 4.046862 11.163277 17 C 6.212275 5.294730 5.184991 4.846553 11.415165 18 C 6.498142 5.967638 5.559061 5.113895 11.273808 19 C 5.737210 5.444163 4.775525 5.062385 11.470356 20 C 4.826497 4.347776 3.566398 4.539213 11.488867 21 C 5.803504 4.364691 3.775942 2.407843 9.942343 22 C 7.095598 5.405852 5.046439 1.298653 8.870162 23 C 9.185330 7.243983 7.167336 2.302057 7.769844 24 C 9.314507 7.569921 7.250391 1.377245 6.861855 25 C 10.647107 8.982376 8.576081 2.457541 5.387463 26 C 11.821637 10.041734 9.746742 3.742254 4.826925 27 C 13.057454 11.341451 10.977528 4.877228 3.506010 28 C 13.241551 11.693428 11.178499 5.071668 2.591397 29 C 12.211897 10.805456 10.181037 4.217660 3.507820 30 C 10.884087 9.434167 8.843583 2.833514 4.829292 31 C 14.601729 13.098207 12.546176 6.472161 1.157145 32 H 2.148962 2.100113 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349038 14.522961 34 H 5.892779 4.291807 4.494392 4.141985 11.258988 35 H 7.542668 7.051188 6.639949 5.535659 11.013575 36 H 6.064797 4.910201 4.056506 2.556918 9.689381 37 H 10.036766 8.013096 8.054162 3.344692 7.737967 38 H 11.858793 9.955402 9.802875 4.102064 5.627721 39 H 13.965207 12.178877 11.884069 5.842889 3.486026 40 H 12.533819 11.280691 10.550628 4.846734 3.489227 41 H 10.109255 8.807017 8.109485 2.452351 5.647423 42 H 3.933101 3.308151 2.067124 4.951239 12.111543 43 H 4.152061 2.772490 2.082460 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540596 0.000000 14 C 4.074972 3.610963 1.516145 0.000000 15 C 4.744122 4.148328 2.689485 1.559410 0.000000 16 C 5.148378 5.061385 3.900197 2.590412 1.483027 17 C 5.898662 5.761696 4.990706 3.821323 2.454547 18 C 6.479621 5.908852 5.304312 4.364641 2.818376 19 C 5.932109 4.986529 4.493242 3.867051 2.425009 20 C 4.977452 3.930427 3.169659 2.667489 1.472954 21 C 5.512547 4.808301 2.595595 1.470846 1.576710 22 C 6.628151 6.181003 3.869493 2.619200 2.688719 23 C 8.499795 8.397637 6.063995 4.791332 4.901585 24 C 8.811846 8.385931 6.018478 4.834575 4.749232 25 C 10.215348 9.658322 7.290813 6.184999 5.984879 26 C 11.294864 10.883496 8.486371 7.339916 7.198781 27 C 12.588242 12.073660 9.681881 8.584750 8.372979 28 C 12.909457 12.179312 9.844644 8.843416 8.523550 29 C 11.984573 11.104847 8.841259 7.917960 7.532613 30 C 10.620210 9.802126 7.517139 6.550545 6.205276 31 C 14.306909 13.515008 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463575 4.897946 5.530121 33 H 3.148471 1.079844 2.882884 4.049561 4.422092 34 H 5.199250 5.469892 4.173250 2.767723 2.221494 35 H 7.546482 6.960247 6.336213 5.359804 3.803001 36 H 5.990075 4.919448 2.755286 2.180298 2.208191 37 H 9.263035 9.314744 7.004033 5.731560 5.879563 38 H 11.217593 11.002638 8.605291 7.405458 7.369525 39 H 13.435920 13.014558 10.605646 9.483115 9.308607 40 H 12.417390 11.380496 9.210884 8.390241 7.932160 41 H 9.948690 8.986643 6.786940 5.913920 5.502124 42 H 4.146700 2.668392 1.085569 2.172793 2.893175 43 H 3.889206 3.185364 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735091 4.062463 3.636591 2.647860 22 C 3.126236 4.172566 4.688766 4.610247 3.885673 23 C 4.788632 5.656897 6.389661 6.669595 6.161578 24 C 4.880498 5.632725 6.062400 6.221647 5.788344 25 C 6.132392 6.712378 6.954215 7.133683 6.846958 26 C 7.190460 7.746793 8.098703 8.398003 8.142813 27 C 8.396756 8.852426 9.070948 9.366367 9.200269 28 C 8.689671 9.057722 9.053326 9.246457 9.153798 29 C 7.843642 8.196870 8.050548 8.119730 8.027953 30 C 6.538165 6.990902 6.941524 6.986762 6.796240 31 C 10.051273 10.348506 10.260594 10.456188 10.431040 32 H 5.705332 6.392940 7.101158 6.700054 5.841413 33 H 5.500800 6.100555 5.994864 4.900435 3.901595 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387887 4.377970 3.701231 2.720763 37 H 5.620432 6.437492 7.258110 7.640154 7.172855 38 H 7.230369 7.850357 8.384994 8.760457 8.453170 39 H 9.249846 9.700195 9.989644 10.349470 10.190799 40 H 8.343191 8.616560 8.292746 8.270825 8.245851 41 H 5.999424 6.438382 6.245459 6.145765 5.942120 42 H 4.296112 5.227122 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349118 9.047512 9.483568 10.918473 33 H 5.014578 6.460591 8.787338 8.611698 9.788213 34 H 2.965314 3.098462 4.346628 4.736678 6.078040 35 H 4.883916 5.320157 6.782424 6.368720 7.078856 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346847 43 H 3.051762 4.063337 6.029626 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654239 12.787011 11.411515 33 H 11.074271 12.194216 12.177225 11.026470 9.779209 34 H 6.994306 8.272516 8.735489 8.028434 6.704173 35 H 8.162311 9.020967 8.932666 7.958623 6.975297 36 H 6.258313 7.315366 7.290565 6.190836 4.903152 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730520 9.738334 8.632247 7.368988 43 H 8.453552 9.654834 9.879109 8.944852 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464233 4.163290 0.000000 34 H 10.127846 5.620318 6.061174 0.000000 35 H 10.054860 8.139798 6.990155 4.186910 0.000000 36 H 8.604308 6.918885 4.896929 3.974031 5.129425 37 H 6.632312 9.730601 9.760262 5.052152 7.595443 38 H 4.580447 11.775510 11.294094 6.874549 8.503378 39 H 2.671845 14.059700 13.176113 9.046135 9.917071 40 H 2.673134 13.268593 11.201501 8.646741 8.143445 41 H 4.596565 10.791819 8.889469 6.311257 6.326808 42 H 11.039585 5.196827 2.577236 4.782186 6.219359 43 H 11.231951 4.791818 3.555702 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500082 6.336047 4.949237 4.294403 0.000000 41 H 4.083751 4.785587 4.287525 4.948721 2.478523 42 H 2.503742 7.484759 8.875021 10.707086 8.879313 43 H 3.185548 6.905731 8.517525 10.538161 9.360304 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982801 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988910411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -0.000008 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000755 0.000000042 -0.000000287 2 9 0.000000616 0.000001613 -0.000000204 3 9 0.000001281 -0.000000240 0.000000316 4 8 -0.000000520 -0.000000065 -0.000000045 5 1 -0.000000447 -0.000000180 -0.000000244 6 7 0.000000231 -0.000000431 0.000000505 7 7 0.000000025 -0.000000549 -0.000000033 8 7 0.000000229 -0.000000405 0.000000577 9 7 -0.000000093 -0.000000137 0.000000004 10 7 -0.000000243 0.000000159 0.000000319 11 6 0.000000065 -0.000000331 -0.000000047 12 6 0.000000487 -0.000000686 -0.000000095 13 6 0.000000125 -0.000000717 0.000000075 14 6 -0.000000188 -0.000000390 0.000000124 15 6 0.000000474 0.000000300 0.000000054 16 6 0.000000283 0.000000591 -0.000000028 17 6 0.000000148 0.000000870 -0.000000200 18 6 0.000001152 0.000001059 0.000000057 19 6 0.000001287 0.000000390 0.000000237 20 6 0.000000384 0.000000098 0.000000285 21 6 0.000000036 -0.000000198 -0.000000050 22 6 -0.000000310 -0.000000020 0.000000036 23 6 -0.000000994 0.000000176 -0.000000386 24 6 -0.000000466 0.000000054 -0.000000136 25 6 -0.000000443 -0.000000043 -0.000000166 26 6 -0.000000784 0.000000181 -0.000000267 27 6 -0.000000717 0.000000053 -0.000000291 28 6 -0.000000269 0.000000054 -0.000000095 29 6 0.000000111 -0.000000122 -0.000000063 30 6 0.000000015 -0.000000013 0.000000062 31 6 -0.000000104 -0.000000111 -0.000000335 32 1 -0.000000178 -0.000000177 0.000000011 33 1 0.000000819 -0.000000834 0.000000506 34 1 -0.000000208 0.000000715 -0.000000205 35 1 0.000001153 0.000001183 0.000000030 36 1 0.000000290 -0.000000497 0.000000247 37 1 -0.000001244 0.000000368 -0.000000432 38 1 -0.000001125 0.000000308 -0.000000400 39 1 -0.000000990 0.000000273 -0.000000342 40 1 0.000000410 -0.000000205 0.000000194 41 1 0.000000256 -0.000000232 0.000000142 42 1 0.000000443 -0.000000872 0.000000357 43 1 -0.000000239 -0.000001032 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001613 RMS 0.000000492 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 0.000000078 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= 2.41D-11 DEPred=-1.39D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 Eigenvalues --- 0.00083 0.00308 0.00415 0.00696 0.01082 Eigenvalues --- 0.01300 0.01509 0.01582 0.01621 0.01818 Eigenvalues --- 0.01905 0.01910 0.02006 0.02099 0.02120 Eigenvalues --- 0.02125 0.02167 0.02173 0.02207 0.02215 Eigenvalues --- 0.02229 0.02234 0.02251 0.02325 0.02402 Eigenvalues --- 0.02509 0.02553 0.02568 0.02612 0.02753 Eigenvalues --- 0.02922 0.03894 0.04486 0.05118 0.05711 Eigenvalues --- 0.05859 0.05871 0.06540 0.06754 0.07482 Eigenvalues --- 0.08194 0.08507 0.09250 0.10386 0.12079 Eigenvalues --- 0.12990 0.13881 0.15517 0.15830 0.15994 Eigenvalues --- 0.16001 0.16005 0.16009 0.16035 0.16107 Eigenvalues --- 0.16580 0.17811 0.18961 0.19784 0.20973 Eigenvalues --- 0.21832 0.22435 0.22728 0.22852 0.23699 Eigenvalues --- 0.23870 0.24249 0.24361 0.24586 0.24999 Eigenvalues --- 0.25201 0.25778 0.26094 0.26862 0.27977 Eigenvalues --- 0.28782 0.29732 0.30658 0.31774 0.32599 Eigenvalues --- 0.33137 0.34211 0.34360 0.35003 0.35083 Eigenvalues --- 0.35308 0.35367 0.35406 0.35459 0.35470 Eigenvalues --- 0.35491 0.35612 0.35683 0.35738 0.35900 Eigenvalues --- 0.36011 0.36402 0.36578 0.40206 0.41056 Eigenvalues --- 0.42521 0.42767 0.44843 0.46080 0.46314 Eigenvalues --- 0.46852 0.48013 0.48564 0.48979 0.49850 Eigenvalues --- 0.50253 0.51483 0.51796 0.52636 0.53465 Eigenvalues --- 0.54575 0.56239 0.56984 0.59079 0.60338 Eigenvalues --- 0.64820 0.67549 1.30599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.35378342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90923 0.09077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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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 0.000017 0.000004 NO Predicted change in Energy=-2.345385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683739 5.295351 7.292376 2 9 0 -1.137257 7.903302 3.757334 3 9 0 3.818458 9.714441 3.897123 4 8 0 3.133860 5.686787 4.876761 5 1 0 3.390450 5.429201 3.965277 6 7 0 5.357695 7.367964 0.980743 7 7 0 4.538692 5.974585 2.543794 8 7 0 5.011180 7.105342 3.122094 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404168 9.354709 15.459125 11 6 0 4.766619 6.183685 1.261121 12 6 0 5.489147 7.921426 2.171406 13 6 0 4.924872 7.275094 4.562742 14 6 0 3.516369 7.001180 5.052424 15 6 0 2.372901 8.051390 4.906468 16 6 0 1.033187 7.531616 4.539904 17 6 0 0.076980 8.365163 4.097092 18 6 0 0.271861 9.797752 4.214304 19 6 0 1.548581 10.216227 4.189077 20 6 0 2.585779 9.405065 4.366250 21 6 0 3.014535 7.630053 6.283711 22 6 0 2.263958 6.939208 7.351953 23 6 0 1.049612 5.495467 8.874047 24 6 0 1.314158 6.747660 9.348830 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268675 6.512001 11.616535 27 6 0 -0.078733 7.037706 12.848053 28 6 0 0.241594 8.363916 13.153337 29 6 0 0.910792 9.151741 12.213438 30 6 0 1.253403 8.616116 10.983748 31 6 0 -0.115850 8.912703 14.429325 32 1 0 4.496781 5.456319 0.509066 33 1 0 5.909607 8.892042 2.388619 34 1 0 0.829908 6.474754 4.644878 35 1 0 -0.578238 10.415032 4.498058 36 1 0 3.615484 8.436271 6.690834 37 1 0 0.527451 4.685075 9.359721 38 1 0 0.014801 5.481105 11.398226 39 1 0 -0.596986 6.426361 13.577643 40 1 0 1.158797 10.179894 12.450651 41 1 0 1.771624 9.219644 10.249415 42 1 0 5.255223 8.280355 4.805183 43 1 0 5.586399 6.550798 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220723 0.000000 3 F 5.967673 5.278151 0.000000 4 O 2.844515 4.940496 4.201234 0.000000 5 H 3.741706 5.163773 4.307101 0.981322 0.000000 6 N 7.591468 7.083816 4.047280 4.790695 4.066484 7 N 5.582217 6.116292 4.041875 2.738452 1.906965 8 N 5.633754 6.232460 2.971642 2.935215 2.479349 9 N 2.563262 5.673816 5.372877 4.200643 5.166707 10 N 9.355936 11.814225 12.314215 11.745541 12.724672 11 C 6.831495 6.636559 4.507078 3.998208 3.126587 12 C 6.899401 6.813569 2.997366 4.226102 3.719366 13 C 4.677096 6.147579 2.760002 2.414343 2.473607 14 C 3.359430 4.913993 2.964416 1.380145 1.915427 15 C 3.709885 3.696438 2.423665 2.484208 2.965994 16 C 3.605579 2.336963 3.596613 2.815971 3.210458 17 C 4.713307 1.342804 3.982361 4.138369 4.429034 18 C 5.633786 2.404866 3.561727 5.052715 5.373254 19 C 5.819257 3.570679 2.342941 4.847871 5.134023 20 C 5.125001 4.060427 1.354730 3.792969 4.076245 21 C 2.870410 4.867713 3.269062 2.402089 3.218727 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063070 7.087738 4.512093 5.438744 24 C 2.544561 6.213677 6.692863 4.943295 5.918781 25 C 3.990885 7.240339 7.745843 6.397005 7.375183 26 C 4.709670 8.104283 9.079973 7.369858 8.334248 27 C 6.083392 9.192981 10.122853 8.699840 9.670896 28 C 6.771022 9.507801 10.014758 9.167002 10.146344 29 C 6.299686 8.789699 8.827925 8.412774 9.382866 30 C 4.983863 7.644895 7.616172 7.029393 7.998895 31 C 8.201207 10.768173 11.271595 10.593329 11.572607 32 H 7.345230 6.948479 5.483671 4.581204 3.629062 33 H 7.405469 7.246329 2.706442 4.916227 4.563252 34 H 3.021467 2.588092 4.470586 2.445987 2.848055 35 H 6.255868 2.677678 4.492537 6.023237 6.394752 36 H 3.736157 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671955 8.121899 5.281451 6.152278 38 H 4.435974 8.097994 9.415705 7.231897 8.163727 39 H 6.781259 9.945437 11.136430 9.495868 10.454260 40 H 7.123350 9.275155 8.969576 9.025114 9.977521 41 H 4.914456 7.234741 6.692233 6.572836 7.515215 42 H 5.277487 6.488756 2.223840 3.351403 3.508831 43 H 4.675128 6.978206 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633341 6.149486 0.000000 10 N 15.708907 14.235972 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606469 13 C 3.609248 2.432408 1.453180 4.884057 12.306691 14 C 4.483703 2.896941 2.443662 3.775375 11.367020 15 C 4.978693 3.819162 3.322577 3.615665 10.989510 16 C 5.603194 4.324045 4.244565 4.046870 11.163290 17 C 6.212245 5.294759 5.184989 4.846565 11.415187 18 C 6.498115 5.967668 5.559060 5.113908 11.273833 19 C 5.737191 5.444194 4.775527 5.062394 11.470372 20 C 4.826485 4.347805 3.566403 4.539215 11.488872 21 C 5.803496 4.364701 3.775942 2.407842 9.942343 22 C 7.095587 5.405859 5.046439 1.298653 8.870163 23 C 9.185318 7.243986 7.167335 2.302057 7.769845 24 C 9.314496 7.569926 7.250390 1.377245 6.861856 25 C 10.647098 8.982381 8.576079 2.457541 5.387463 26 C 11.821627 10.041738 9.746740 3.742254 4.826925 27 C 13.057444 11.341454 10.977526 4.877228 3.506011 28 C 13.241542 11.693432 11.178497 5.071668 2.591397 29 C 12.211889 10.805461 10.181035 4.217660 3.507820 30 C 10.884080 9.434173 8.843581 2.833514 4.829293 31 C 14.601721 13.098212 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208671 33 H 2.146982 3.227234 2.130130 7.349021 14.522946 34 H 5.892755 4.291829 4.494391 4.141990 11.258998 35 H 7.542640 7.051218 6.639949 5.535677 11.013609 36 H 6.064793 4.910209 4.056507 2.556916 9.689379 37 H 10.036754 8.013099 8.054162 3.344691 7.737967 38 H 11.858782 9.955405 9.802873 4.102064 5.627721 39 H 13.965197 12.178880 11.884067 5.842889 3.486026 40 H 12.533813 11.280697 10.550626 4.846734 3.489227 41 H 10.109249 8.807024 8.109483 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111541 43 H 4.152068 2.772475 2.082459 5.053926 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610951 1.516145 0.000000 15 C 4.744129 4.148306 2.689486 1.559411 0.000000 16 C 5.148384 5.061355 3.900197 2.590412 1.483027 17 C 5.898669 5.761660 4.990705 3.821323 2.454547 18 C 6.479632 5.908816 5.304312 4.364642 2.818376 19 C 5.932124 4.986499 4.493243 3.867052 2.425011 20 C 4.977468 3.930404 3.169660 2.667489 1.472953 21 C 5.512549 4.808290 2.595596 1.470846 1.576711 22 C 6.628150 6.180992 3.869494 2.619200 2.688720 23 C 8.499790 8.397627 6.063997 4.791332 4.901583 24 C 8.811844 8.385921 6.018478 4.834574 4.749234 25 C 10.215347 9.658312 7.290811 6.184998 5.984883 26 C 11.294862 10.883486 8.486370 7.339916 7.198783 27 C 12.588240 12.073650 9.681879 8.584749 8.372982 28 C 12.909456 12.179303 9.844640 8.843415 8.523555 29 C 11.984574 11.104838 8.841255 7.917959 7.532619 30 C 10.620211 9.802116 7.517136 6.550544 6.205281 31 C 14.306909 13.514999 11.200004 10.235878 9.880311 32 H 1.080490 3.134472 4.463573 4.897949 5.530136 33 H 3.148471 1.079844 2.882887 4.049544 4.422053 34 H 5.199252 5.469865 4.173250 2.767723 2.221494 35 H 7.546492 6.960211 6.336214 5.359805 3.803002 36 H 5.990079 4.919442 2.755287 2.180298 2.208191 37 H 9.263029 9.314734 7.004036 5.731560 5.879560 38 H 11.217589 11.002629 8.605291 7.405458 7.369527 39 H 13.435917 13.014548 10.605644 9.483114 9.308610 40 H 12.417393 11.380487 9.210879 8.390240 7.932167 41 H 9.948693 8.986634 6.786936 5.913919 5.502130 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647859 22 C 3.126238 4.172570 4.688771 4.610250 3.885672 23 C 4.788629 5.656896 6.389661 6.669595 6.161575 24 C 4.880502 5.632733 6.062409 6.221653 5.788344 25 C 6.132399 6.712392 6.954230 7.133692 6.846960 26 C 7.190466 7.746804 8.098715 8.398010 8.142814 27 C 8.396764 8.852440 9.070964 9.366376 9.200271 28 C 8.689681 9.057741 9.053348 9.246471 9.153802 29 C 7.843654 8.196891 8.050572 8.119746 8.027958 30 C 6.538177 6.990921 6.941546 6.986776 6.796244 31 C 10.051285 10.348527 10.260618 10.456203 10.431044 32 H 5.705348 6.392961 7.101182 6.700081 5.841438 33 H 5.500751 6.100494 5.994799 4.900374 3.901545 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720762 37 H 5.620428 6.437487 7.258107 7.640152 7.172850 38 H 7.230373 7.850364 8.385002 8.760462 8.453170 39 H 9.249852 9.700208 9.989659 10.349479 10.190801 40 H 8.343205 8.616584 8.292774 8.270844 8.245858 41 H 5.999437 6.438403 6.245484 6.145781 5.942126 42 H 4.296111 5.227120 5.242664 4.226864 2.929772 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345762 7.349119 9.047508 9.483568 10.918474 33 H 5.014559 6.460573 8.787323 8.611682 9.788197 34 H 2.965313 3.098463 4.346624 4.736680 6.078046 35 H 4.883921 5.320164 6.782426 6.368734 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206921 7.346847 43 H 3.051762 4.063337 6.029630 6.067310 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787016 11.411519 33 H 11.074256 12.194201 12.177210 11.026453 9.779193 34 H 6.994310 8.272522 8.735498 8.028443 6.704181 35 H 8.162330 9.020990 8.932696 7.958656 6.975327 36 H 6.258312 7.315365 7.290563 6.190833 4.903149 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730520 9.738333 8.632244 7.368986 43 H 8.453548 9.654829 9.879101 8.944843 7.635905 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127855 5.620329 6.061132 0.000000 35 H 10.054892 8.139822 6.990090 4.186910 0.000000 36 H 8.604306 6.918891 4.896916 3.974030 5.129431 37 H 6.632312 9.730596 9.760248 5.052146 7.595441 38 H 4.580447 11.775507 11.294080 6.874551 8.503391 39 H 2.671845 14.059699 13.176099 9.046140 9.917092 40 H 2.673134 13.268600 11.201484 8.646752 8.143484 41 H 4.596565 10.791825 8.889452 6.311267 6.326841 42 H 11.039583 5.196829 2.577239 4.782185 6.219359 43 H 11.231942 4.791808 3.555724 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319421 4.699712 2.453090 0.000000 40 H 6.500078 6.336046 4.949236 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484764 8.875023 10.707086 8.879309 43 H 3.185548 6.905737 8.517524 10.538157 9.360293 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988015356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000016 0.000012 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000150 -0.000000231 2 9 0.000000294 0.000001425 -0.000000278 3 9 0.000000961 -0.000000254 0.000000397 4 8 -0.000000430 -0.000000100 -0.000000289 5 1 -0.000000529 -0.000000114 0.000000042 6 7 0.000000550 -0.000000534 0.000000197 7 7 -0.000000304 -0.000000273 0.000000031 8 7 0.000000266 -0.000000631 0.000000066 9 7 -0.000000151 -0.000000099 -0.000000052 10 7 -0.000000117 -0.000000015 -0.000000064 11 6 -0.000000041 -0.000000431 0.000000052 12 6 0.000000505 -0.000000612 0.000000525 13 6 0.000000044 -0.000000652 0.000000271 14 6 -0.000000018 -0.000000423 0.000000113 15 6 0.000000262 0.000000212 0.000000256 16 6 0.000000163 0.000000685 -0.000000176 17 6 0.000000723 0.000001062 -0.000000085 18 6 0.000000949 0.000000959 0.000000112 19 6 0.000001102 0.000000481 0.000000192 20 6 0.000000953 0.000000105 0.000000145 21 6 0.000000084 -0.000000220 -0.000000023 22 6 -0.000000287 -0.000000089 -0.000000101 23 6 -0.000000870 0.000000198 -0.000000280 24 6 -0.000000561 0.000000011 -0.000000168 25 6 -0.000000406 0.000000078 -0.000000128 26 6 -0.000000799 0.000000170 -0.000000316 27 6 -0.000000713 0.000000186 -0.000000197 28 6 -0.000000278 -0.000000011 -0.000000089 29 6 0.000000069 -0.000000060 0.000000108 30 6 0.000000015 -0.000000195 0.000000003 31 6 -0.000000209 0.000000045 -0.000000067 32 1 -0.000000208 -0.000000152 -0.000000040 33 1 0.000000871 -0.000000885 0.000000465 34 1 -0.000000200 0.000000712 -0.000000242 35 1 0.000001237 0.000001208 0.000000060 36 1 0.000000324 -0.000000491 0.000000221 37 1 -0.000001217 0.000000298 -0.000000453 38 1 -0.000001142 0.000000282 -0.000000411 39 1 -0.000000985 0.000000276 -0.000000371 40 1 0.000000416 -0.000000237 0.000000177 41 1 0.000000274 -0.000000197 0.000000125 42 1 0.000000448 -0.000000864 0.000000346 43 1 -0.000000212 -0.000001007 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000041 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= -3.18D-12 DEPred=-2.35D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00114 0.00229 0.00308 0.00675 0.01070 Eigenvalues --- 0.01283 0.01509 0.01598 0.01626 0.01818 Eigenvalues --- 0.01904 0.01909 0.02004 0.02101 0.02119 Eigenvalues --- 0.02124 0.02168 0.02174 0.02208 0.02215 Eigenvalues --- 0.02231 0.02236 0.02250 0.02317 0.02401 Eigenvalues --- 0.02518 0.02552 0.02585 0.02605 0.02746 Eigenvalues --- 0.02894 0.03916 0.04667 0.05296 0.05719 Eigenvalues --- 0.05860 0.05898 0.06556 0.06787 0.07482 Eigenvalues --- 0.08149 0.08558 0.09262 0.10461 0.12032 Eigenvalues --- 0.13133 0.14655 0.15670 0.15863 0.15992 Eigenvalues --- 0.16001 0.16004 0.16008 0.16046 0.16119 Eigenvalues --- 0.16640 0.17758 0.18913 0.19797 0.21005 Eigenvalues --- 0.21940 0.22495 0.22785 0.22925 0.23858 Eigenvalues --- 0.23902 0.24344 0.24375 0.24595 0.24998 Eigenvalues --- 0.25200 0.25850 0.26165 0.27008 0.28102 Eigenvalues --- 0.29043 0.29731 0.31058 0.31820 0.32611 Eigenvalues --- 0.33167 0.34008 0.34381 0.34999 0.35082 Eigenvalues --- 0.35324 0.35370 0.35407 0.35470 0.35494 Eigenvalues --- 0.35514 0.35630 0.35719 0.35753 0.35905 Eigenvalues --- 0.36015 0.36403 0.36509 0.41104 0.42140 Eigenvalues --- 0.42739 0.43000 0.45029 0.46079 0.46324 Eigenvalues --- 0.46921 0.48516 0.48642 0.49183 0.49860 Eigenvalues --- 0.50380 0.51622 0.51830 0.52644 0.53612 Eigenvalues --- 0.54726 0.56305 0.57036 0.59041 0.60289 Eigenvalues --- 0.64856 0.67570 1.32172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.63428002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14233976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 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R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.022682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295344 7.292383 2 9 0 -1.137260 7.903307 3.757350 3 9 0 3.818458 9.714434 3.897113 4 8 0 3.133857 5.686784 4.876759 5 1 0 3.390434 5.429204 3.965269 6 7 0 5.357714 7.367964 0.980742 7 7 0 4.538659 5.974602 2.543780 8 7 0 5.011176 7.105341 3.122089 9 7 0 2.005102 7.550183 8.468286 10 7 0 -0.404186 9.354717 15.459116 11 6 0 4.766601 6.183700 1.261110 12 6 0 5.489174 7.921416 2.171409 13 6 0 4.924870 7.275089 4.562738 14 6 0 3.516369 7.001176 5.052423 15 6 0 2.372903 8.051389 4.906473 16 6 0 1.033186 7.531618 4.539912 17 6 0 0.076979 8.365167 4.097103 18 6 0 0.271863 9.797756 4.214315 19 6 0 1.548583 10.216226 4.189082 20 6 0 2.585781 9.405063 4.366250 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049627 5.495460 8.874054 24 6 0 1.314163 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666853 26 6 0 0.268686 6.511998 11.616539 27 6 0 -0.078726 7.037704 12.848055 28 6 0 0.241586 8.363920 13.153332 29 6 0 0.910773 9.151748 12.213429 30 6 0 1.253389 8.616120 10.983740 31 6 0 -0.115864 8.912709 14.429318 32 1 0 4.496746 5.456346 0.509050 33 1 0 5.909662 8.892018 2.388629 34 1 0 0.829906 6.474757 4.644887 35 1 0 -0.578233 10.415036 4.498073 36 1 0 3.615492 8.436264 6.690835 37 1 0 0.527471 4.685066 9.359731 38 1 0 0.014824 5.481097 11.398236 39 1 0 -0.596971 6.426357 13.577649 40 1 0 1.158767 10.179905 12.450636 41 1 0 1.771602 9.219651 10.249405 42 1 0 5.255224 8.280349 4.805181 43 1 0 5.586397 6.550790 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967678 5.278149 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163762 4.307093 0.981322 0.000000 6 N 7.591478 7.083843 4.047278 4.790705 4.066495 7 N 5.582213 6.116266 4.041850 2.738448 1.906963 8 N 5.633754 6.232462 2.971634 2.935218 2.479354 9 N 2.563262 5.673805 5.372882 4.200644 5.166707 10 N 9.355936 11.814200 12.314220 11.745542 12.724673 11 C 6.831499 6.636553 4.507058 3.998212 3.126592 12 C 6.899409 6.813602 2.997376 4.226112 3.719377 13 C 4.677091 6.147580 2.760002 2.414343 2.473611 14 C 3.359428 4.913992 2.964417 1.380145 1.915426 15 C 3.709890 3.696438 2.423666 2.484209 2.965989 16 C 3.605587 2.336963 3.596612 2.815972 3.210449 17 C 4.713317 1.342805 3.982359 4.138369 4.429023 18 C 5.633796 2.404866 3.561726 5.052715 5.373245 19 C 5.819264 3.570678 2.342941 4.847869 5.134013 20 C 5.125007 4.060428 1.354729 3.792969 4.076237 21 C 2.870411 4.867712 3.269067 2.402090 3.218726 22 C 1.744267 5.041726 4.696199 2.907210 3.875394 23 C 1.715764 6.063074 7.087743 4.512093 5.438744 24 C 2.544561 6.213669 6.692869 4.943296 5.918781 25 C 3.990885 7.240325 7.745849 6.397006 7.375183 26 C 4.709670 8.104276 9.079979 7.369859 8.334248 27 C 6.083391 9.192970 10.122859 8.699841 9.670896 28 C 6.771022 9.507779 10.014763 9.167003 10.146344 29 C 6.299686 8.789671 8.827930 8.412776 9.382867 30 C 4.983863 7.644870 7.616177 7.029395 7.998896 31 C 8.201207 10.768150 11.271600 10.593331 11.572608 32 H 7.345233 6.948460 5.483645 4.581206 3.629065 33 H 7.405482 7.246382 2.706479 4.916240 4.563264 34 H 3.021475 2.588092 4.470584 2.445988 2.848047 35 H 6.255879 2.677680 4.492537 6.023238 6.394742 36 H 3.736155 5.610529 3.078927 3.329037 4.064698 37 H 2.446090 6.671962 8.121904 5.281451 6.152277 38 H 4.435974 8.097997 9.415711 7.231897 8.163727 39 H 6.781258 9.945430 11.136437 9.495869 10.454260 40 H 7.123350 9.275121 8.969580 9.025117 9.977522 41 H 4.914456 7.234709 6.692237 6.572839 7.515215 42 H 5.277482 6.488757 2.223845 3.351403 3.508834 43 H 4.675119 6.978205 3.801616 2.605729 2.691912 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633335 6.149487 0.000000 10 N 15.708914 14.235968 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206056 14.606478 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483712 2.896933 2.443663 3.775375 11.367021 15 C 4.978708 3.819144 3.322577 3.615661 10.989503 16 C 5.603215 4.324024 4.244566 4.046861 11.163276 17 C 6.212269 5.294734 5.184990 4.846555 11.415168 18 C 6.498135 5.967641 5.559060 5.113900 11.273814 19 C 5.737205 5.444166 4.775524 5.062389 11.470360 20 C 4.826495 4.347781 3.566399 4.539214 11.488869 21 C 5.803503 4.364692 3.775942 2.407843 9.942344 22 C 7.095596 5.405853 5.046440 1.298653 8.870162 23 C 9.185328 7.243983 7.167335 2.302057 7.769844 24 C 9.314505 7.569922 7.250391 1.377245 6.861856 25 C 10.647106 8.982377 8.576081 2.457541 5.387463 26 C 11.821636 10.041734 9.746741 3.742254 4.826925 27 C 13.057453 11.341451 10.977527 4.877228 3.506011 28 C 13.241550 11.693429 11.178500 5.071668 2.591397 29 C 12.211896 10.805458 10.181039 4.217660 3.507820 30 C 10.884087 9.434169 8.843584 2.833515 4.829293 31 C 14.601729 13.098208 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349037 14.522961 34 H 5.892778 4.291813 4.494394 4.141981 11.258983 35 H 7.542661 7.051192 6.639948 5.535666 11.013584 36 H 6.064797 4.910202 4.056506 2.556918 9.689382 37 H 10.036764 8.013096 8.054162 3.344692 7.737967 38 H 11.858791 9.955402 9.802873 4.102064 5.627721 39 H 13.965205 12.178877 11.884068 5.842889 3.486026 40 H 12.533820 11.280693 10.550630 4.846734 3.489227 41 H 10.109256 8.807020 8.109487 2.452351 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111545 43 H 4.152062 2.772488 2.082460 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610962 1.516145 0.000000 15 C 4.744125 4.148327 2.689486 1.559411 0.000000 16 C 5.148380 5.061381 3.900197 2.590411 1.483027 17 C 5.898662 5.761690 4.990705 3.821323 2.454547 18 C 6.479621 5.908845 5.304312 4.364642 2.818377 19 C 5.932110 4.986523 4.493242 3.867051 2.425009 20 C 4.977455 3.930424 3.169659 2.667490 1.472953 21 C 5.512548 4.808300 2.595595 1.470846 1.576709 22 C 6.628151 6.181002 3.869493 2.619200 2.688718 23 C 8.499794 8.397636 6.063995 4.791332 4.901585 24 C 8.811846 8.385930 6.018478 4.834574 4.749232 25 C 10.215348 9.658322 7.290813 6.184999 5.984878 26 C 11.294864 10.883494 8.486370 7.339916 7.198781 27 C 12.588242 12.073659 9.681880 8.584749 8.372979 28 C 12.909457 12.179312 9.844644 8.843416 8.523548 29 C 11.984574 11.104847 8.841261 7.917960 7.532610 30 C 10.620211 9.802126 7.517141 6.550546 6.205273 31 C 14.306909 13.515008 11.200009 10.235880 9.880304 32 H 1.080490 3.134472 4.463575 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049560 4.422088 34 H 5.199253 5.469890 4.173250 2.767722 2.221494 35 H 7.546482 6.960240 6.336213 5.359805 3.803002 36 H 5.990076 4.919448 2.755285 2.180298 2.208191 37 H 9.263034 9.314743 7.004033 5.731560 5.879563 38 H 11.217592 11.002636 8.605289 7.405457 7.369527 39 H 13.435919 13.014556 10.605644 9.483114 9.308608 40 H 12.417392 11.380497 9.210886 8.390242 7.932156 41 H 9.948691 8.986644 6.786943 5.913921 5.502120 42 H 4.146701 2.668393 1.085569 2.172793 2.893174 43 H 3.889205 3.185366 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062466 3.636593 2.647861 22 C 3.126235 4.172568 4.688770 4.610250 3.885674 23 C 4.788631 5.656900 6.389666 6.669599 6.161579 24 C 4.880497 5.632727 6.062405 6.221651 5.788345 25 C 6.132391 6.712381 6.954221 7.133687 6.846960 26 C 7.190461 7.746800 8.098713 8.398009 8.142816 27 C 8.396757 8.852432 9.070957 9.366373 9.200272 28 C 8.689669 9.057724 9.053332 9.246462 9.153799 29 C 7.843638 8.196869 8.050550 8.119732 8.027953 30 C 6.538161 6.990900 6.941526 6.986763 6.796240 31 C 10.051272 10.348509 10.260600 10.456192 10.431041 32 H 5.705336 6.392942 7.101159 6.700056 5.841417 33 H 5.500793 6.100545 5.994854 4.900425 3.901588 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377975 3.701235 2.720766 37 H 5.620432 6.437494 7.258115 7.640157 7.172856 38 H 7.230374 7.850367 8.385007 8.760466 8.453174 39 H 9.249848 9.700203 9.989656 10.349478 10.190803 40 H 8.343185 8.616556 8.292745 8.270825 8.245850 41 H 5.999418 6.438377 6.245457 6.145763 5.942118 42 H 4.296111 5.227121 5.242665 4.226864 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918473 33 H 5.014576 6.460589 8.787337 8.611696 9.788212 34 H 2.965312 3.098458 4.346625 4.736673 6.078036 35 H 4.883920 5.320163 6.782431 6.368729 7.078865 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346848 43 H 3.051761 4.063337 6.029625 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074269 12.194214 12.177225 11.026470 9.779209 34 H 6.994304 8.272514 8.735484 8.028427 6.704165 35 H 8.162325 9.020980 8.932676 7.958628 6.975301 36 H 6.258313 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730519 9.738335 8.632249 7.368990 43 H 8.453549 9.654831 9.879108 8.944854 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464233 4.163290 0.000000 34 H 10.127841 5.620323 6.061170 0.000000 35 H 10.054869 8.139799 6.990145 4.186910 0.000000 36 H 8.604309 6.918886 4.896928 3.974029 5.129433 37 H 6.632312 9.730599 9.760260 5.052149 7.595450 38 H 4.580447 11.775509 11.294092 6.874550 8.503395 39 H 2.671845 14.059699 13.176112 9.046134 9.917087 40 H 2.673134 13.268594 11.201502 8.646732 8.143446 41 H 4.596565 10.791820 8.889470 6.311248 6.326807 42 H 11.039586 5.196828 2.577237 4.782185 6.219359 43 H 11.231951 4.791817 3.555706 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500084 6.336046 4.949237 4.294403 0.000000 41 H 4.083753 4.785587 4.287524 4.948721 2.478523 42 H 2.503741 7.484760 8.875020 10.707085 8.879316 43 H 3.185546 6.905731 8.517520 10.538158 9.360307 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982805 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987973974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000010 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3445 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2771 1247. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000904 0.000000035 -0.000000320 2 9 0.000000328 0.000001449 -0.000000297 3 9 0.000000953 -0.000000310 0.000000432 4 8 -0.000000576 -0.000000177 -0.000000218 5 1 -0.000000481 -0.000000098 -0.000000020 6 7 0.000000328 -0.000000492 -0.000000025 7 7 0.000000119 -0.000000293 0.000000002 8 7 0.000000107 -0.000000629 0.000000386 9 7 -0.000000175 -0.000000103 0.000000081 10 7 -0.000000140 0.000000028 0.000000077 11 6 -0.000000054 -0.000000453 0.000000231 12 6 0.000000392 -0.000000719 0.000000483 13 6 0.000000063 -0.000000795 0.000000063 14 6 0.000000096 0.000000118 -0.000000021 15 6 0.000000241 -0.000000069 -0.000000226 16 6 0.000000286 0.000000718 0.000000024 17 6 0.000000446 0.000000998 -0.000000075 18 6 0.000000983 0.000000822 0.000000071 19 6 0.000001339 0.000000748 0.000000111 20 6 0.000000927 -0.000000004 0.000000353 21 6 0.000000043 -0.000000345 0.000000179 22 6 -0.000000184 -0.000000079 -0.000000019 23 6 -0.000000905 0.000000231 -0.000000408 24 6 -0.000000442 0.000000103 -0.000000140 25 6 -0.000000435 0.000000058 -0.000000126 26 6 -0.000000795 0.000000182 -0.000000335 27 6 -0.000000711 0.000000332 -0.000000161 28 6 -0.000000302 0.000000009 0.000000013 29 6 0.000000048 -0.000000128 0.000000176 30 6 0.000000001 -0.000000153 0.000000049 31 6 -0.000000126 -0.000000084 -0.000000412 32 1 -0.000000131 -0.000000139 -0.000000025 33 1 0.000000841 -0.000000719 0.000000491 34 1 -0.000000187 0.000000700 -0.000000252 35 1 0.000001171 0.000001247 0.000000079 36 1 0.000000296 -0.000000439 0.000000193 37 1 -0.000001247 0.000000303 -0.000000450 38 1 -0.000001165 0.000000291 -0.000000418 39 1 -0.000000993 0.000000278 -0.000000399 40 1 0.000000441 -0.000000274 0.000000170 41 1 0.000000295 -0.000000215 0.000000131 42 1 0.000000410 -0.000000909 0.000000359 43 1 -0.000000199 -0.000001022 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 DE= -5.46D-12 DEPred=-1.02D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00074 0.00282 0.00438 0.00686 0.01073 Eigenvalues --- 0.01322 0.01499 0.01597 0.01669 0.01819 Eigenvalues --- 0.01906 0.01916 0.02005 0.02100 0.02121 Eigenvalues --- 0.02126 0.02169 0.02174 0.02210 0.02218 Eigenvalues --- 0.02232 0.02234 0.02250 0.02314 0.02415 Eigenvalues --- 0.02514 0.02553 0.02589 0.02617 0.02752 Eigenvalues --- 0.02934 0.03896 0.04634 0.05217 0.05712 Eigenvalues --- 0.05869 0.05915 0.06573 0.06764 0.07474 Eigenvalues --- 0.08207 0.08509 0.09233 0.10351 0.12222 Eigenvalues --- 0.13144 0.13886 0.15643 0.15831 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16037 0.16100 Eigenvalues --- 0.16557 0.17814 0.18917 0.19752 0.20989 Eigenvalues --- 0.21946 0.22546 0.22807 0.22899 0.23796 Eigenvalues --- 0.23897 0.24301 0.24348 0.24612 0.24999 Eigenvalues --- 0.25167 0.25728 0.25953 0.27000 0.28105 Eigenvalues --- 0.28855 0.29759 0.30798 0.31833 0.32597 Eigenvalues --- 0.33177 0.33941 0.34359 0.34999 0.35084 Eigenvalues --- 0.35315 0.35370 0.35410 0.35467 0.35491 Eigenvalues --- 0.35526 0.35619 0.35719 0.35767 0.35899 Eigenvalues --- 0.36018 0.36412 0.36559 0.41051 0.41719 Eigenvalues --- 0.42728 0.42861 0.45384 0.46082 0.46344 Eigenvalues --- 0.46870 0.48254 0.48547 0.49224 0.49752 Eigenvalues --- 0.50201 0.51509 0.51853 0.52702 0.53618 Eigenvalues --- 0.54647 0.56248 0.57177 0.59080 0.60401 Eigenvalues --- 0.64840 0.67684 1.29733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.23022515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02796 0.97204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 -0.00000 0.00000 -0.00000 2.79128 R33 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 -0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 -0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 -0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 -0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 0.00000 1.87102 A3 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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=-2.437798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295347 7.292380 2 9 0 -1.137260 7.903296 3.757339 3 9 0 3.818454 9.714439 3.897119 4 8 0 3.133860 5.686785 4.876761 5 1 0 3.390445 5.429202 3.965275 6 7 0 5.357707 7.367966 0.980743 7 7 0 4.538675 5.974596 2.543787 8 7 0 5.011178 7.105344 3.122091 9 7 0 2.005101 7.550184 8.468286 10 7 0 -0.404173 9.354714 15.459122 11 6 0 4.766611 6.183695 1.261115 12 6 0 5.489162 7.921423 2.171408 13 6 0 4.924871 7.275094 4.562740 14 6 0 3.516369 7.001179 5.052424 15 6 0 2.372900 8.051387 4.906469 16 6 0 1.033186 7.531613 4.539906 17 6 0 0.076978 8.365160 4.097096 18 6 0 0.271858 9.797749 4.214309 19 6 0 1.548577 10.216224 4.189079 20 6 0 2.585776 9.405063 4.366249 21 6 0 3.014536 7.630052 6.283711 22 6 0 2.263960 6.939206 7.351954 23 6 0 1.049621 5.495463 8.874051 24 6 0 1.314161 6.747658 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268670 6.512004 11.616533 27 6 0 -0.078739 7.037710 12.848050 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910795 9.151742 12.213438 30 6 0 1.253407 8.616115 10.983749 31 6 0 -0.115854 8.912707 14.429322 32 1 0 4.496766 5.456335 0.509058 33 1 0 5.909636 8.892032 2.388625 34 1 0 0.829909 6.474751 4.644879 35 1 0 -0.578241 10.415027 4.498065 36 1 0 3.615484 8.436270 6.690833 37 1 0 0.527464 4.685069 9.359728 38 1 0 0.014793 5.481109 11.398223 39 1 0 -0.596996 6.426366 13.577639 40 1 0 1.158803 10.179893 12.450652 41 1 0 1.771632 9.219641 10.249418 42 1 0 5.255222 8.280355 4.805182 43 1 0 5.586399 6.550798 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163767 4.307098 0.981322 0.000000 6 N 7.591475 7.083831 4.047281 4.790702 4.066492 7 N 5.582216 6.116276 4.041862 2.738450 1.906965 8 N 5.633755 6.232460 2.971638 2.935217 2.479352 9 N 2.563262 5.673812 5.372878 4.200643 5.166706 10 N 9.355936 11.814218 12.314215 11.745541 12.724672 11 C 6.831498 6.636554 4.507069 3.998211 3.126591 12 C 6.899406 6.813587 2.997373 4.226108 3.719373 13 C 4.677094 6.147579 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964417 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965990 16 C 3.605583 2.336963 3.596612 2.815971 3.210452 17 C 4.713311 1.342805 3.982360 4.138369 4.429028 18 C 5.633789 2.404867 3.561727 5.052715 5.373249 19 C 5.819259 3.570679 2.342941 4.847870 5.134018 20 C 5.125004 4.060428 1.354729 3.792969 4.076241 21 C 2.870411 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875393 23 C 1.715764 6.063073 7.087740 4.512093 5.438744 24 C 2.544561 6.213674 6.692865 4.943295 5.918780 25 C 3.990885 7.240335 7.745844 6.397005 7.375182 26 C 4.709671 8.104275 9.079973 7.369859 8.334248 27 C 6.083392 9.192972 10.122853 8.699841 9.670896 28 C 6.771022 9.507794 10.014759 9.167002 10.146343 29 C 6.299686 8.789696 8.827926 8.412774 9.382865 30 C 4.983863 7.644894 7.616174 7.029393 7.998894 31 C 8.201207 10.768166 11.271595 10.593329 11.572606 32 H 7.345233 6.948467 5.483658 4.581206 3.629066 33 H 7.405476 7.246358 2.706464 4.916234 4.563259 34 H 3.021473 2.588092 4.470584 2.445987 2.848048 35 H 6.255870 2.677680 4.492537 6.023237 6.394746 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671960 8.121900 5.281451 6.152277 38 H 4.435974 8.097983 9.415705 7.231898 8.163727 39 H 6.781259 9.945426 11.136431 9.495869 10.454260 40 H 7.123350 9.275154 8.969577 9.025114 9.977520 41 H 4.914456 7.234743 6.692235 6.572836 7.515213 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675125 6.978206 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819150 3.322576 3.615664 10.989508 16 C 5.603205 4.324031 4.244564 4.046867 11.163287 17 C 6.212258 5.294744 5.184988 4.846561 11.415181 18 C 6.498127 5.967652 5.559059 5.113903 11.273825 19 C 5.737200 5.444178 4.775525 5.062391 11.470366 20 C 4.826491 4.347791 3.566401 4.539214 11.488871 21 C 5.803500 4.364696 3.775942 2.407842 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243985 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250390 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071668 2.591397 29 C 12.211892 10.805458 10.181035 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829292 31 C 14.601725 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522952 34 H 5.892765 4.291817 4.494390 4.141989 11.258996 35 H 7.542653 7.051203 6.639948 5.535669 11.013598 36 H 6.064795 4.910205 4.056507 2.556916 9.689379 37 H 10.036760 8.013098 8.054162 3.344692 7.737967 38 H 11.858788 9.955405 9.802876 4.102064 5.627721 39 H 13.965202 12.178879 11.884069 5.842889 3.486026 40 H 12.533815 11.280693 10.550625 4.846734 3.489227 41 H 10.109251 8.807019 8.109482 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152064 2.772482 2.082459 5.053928 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900196 2.590412 1.483027 17 C 5.898664 5.761676 4.990705 3.821323 2.454547 18 C 6.479625 5.908832 5.304312 4.364641 2.818376 19 C 5.932116 4.986513 4.493243 3.867051 2.425010 20 C 4.977460 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499793 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749234 25 C 10.215348 9.658317 7.290812 6.184999 5.984881 26 C 11.294863 10.883491 8.486372 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584750 8.372980 28 C 12.909456 12.179306 9.844641 8.843415 8.523553 29 C 11.984573 11.104841 8.841255 7.917958 7.532618 30 C 10.620210 9.802120 7.517136 6.550544 6.205281 31 C 14.306909 13.515002 11.200005 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422071 34 H 5.199250 5.469877 4.173249 2.767722 2.221494 35 H 7.546486 6.960227 6.336213 5.359804 3.803001 36 H 5.990077 4.919445 2.755287 2.180298 2.208191 37 H 9.263032 9.314739 7.004034 5.731560 5.879562 38 H 11.217592 11.002634 8.605294 7.405459 7.369524 39 H 13.435919 13.014553 10.605647 9.483115 9.308607 40 H 12.417391 11.380489 9.210878 8.390240 7.932167 41 H 9.948691 8.986636 6.786934 5.913918 5.502131 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647859 22 C 3.126238 4.172569 4.688769 4.610249 3.885672 23 C 4.788632 5.656898 6.389662 6.669596 6.161576 24 C 4.880501 5.632731 6.062406 6.221651 5.788344 25 C 6.132398 6.712388 6.954224 7.133689 6.846959 26 C 7.190462 7.746797 8.098707 8.398005 8.142812 27 C 8.396760 8.852433 9.070955 9.366370 9.200269 28 C 8.689679 9.057735 9.053341 9.246466 9.153800 29 C 7.843653 8.196888 8.050568 8.119743 8.027958 30 C 6.538176 6.990919 6.941543 6.986774 6.796245 31 C 10.051282 10.348521 10.260610 10.456198 10.431043 32 H 5.705339 6.392949 7.101169 6.700068 5.841426 33 H 5.500774 6.100522 5.994830 4.900403 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720762 37 H 5.620431 6.437492 7.258110 7.640154 7.172853 38 H 7.230367 7.850355 8.384992 8.760455 8.453167 39 H 9.249847 9.700199 9.989648 10.349472 10.190798 40 H 8.343205 8.616583 8.292771 8.270842 8.245858 41 H 5.999439 6.438405 6.245484 6.145782 5.942128 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014568 6.460581 8.787330 8.611689 9.788204 34 H 2.965314 3.098463 4.346628 4.736681 6.078045 35 H 4.883919 5.320161 6.782426 6.368729 7.078869 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063338 6.029628 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654241 12.787014 11.411517 33 H 11.074263 12.194208 12.177216 11.026459 9.779199 34 H 6.994308 8.272520 8.735496 8.028444 6.704182 35 H 8.162318 9.020977 8.932686 7.958650 6.975322 36 H 6.258313 7.315366 7.290563 6.190832 4.903149 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730520 9.738333 8.632243 7.368985 43 H 8.453552 9.654833 9.879104 8.944844 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127854 5.620322 6.061151 0.000000 35 H 10.054881 8.139809 6.990121 4.186910 0.000000 36 H 8.604306 6.918888 4.896922 3.974030 5.129429 37 H 6.632313 9.730599 9.760255 5.052151 7.595444 38 H 4.580447 11.775509 11.294088 6.874547 8.503377 39 H 2.671845 14.059700 13.176106 9.046137 9.917077 40 H 2.673134 13.268597 11.201490 8.646753 8.143479 41 H 4.596565 10.791822 8.889458 6.311269 6.326840 42 H 11.039583 5.196828 2.577238 4.782185 6.219359 43 H 11.231945 4.791813 3.555713 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500078 6.336047 4.949236 4.294403 0.000000 41 H 4.083746 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875025 10.707087 8.879307 43 H 3.185548 6.905734 8.517529 10.538162 9.360293 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982790 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987837452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2486 1743. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000773 0.000000138 -0.000000284 2 9 0.000000528 0.000001562 -0.000000224 3 9 0.000001154 -0.000000260 0.000000323 4 8 -0.000000513 -0.000000082 -0.000000037 5 1 -0.000000479 -0.000000131 -0.000000208 6 7 0.000000403 -0.000000500 0.000000462 7 7 -0.000000234 -0.000000452 0.000000006 8 7 0.000000219 -0.000000490 0.000000344 9 7 -0.000000113 -0.000000088 -0.000000066 10 7 -0.000000209 0.000000124 0.000000211 11 6 0.000000032 -0.000000292 -0.000000029 12 6 0.000000578 -0.000000672 0.000000072 13 6 0.000000120 -0.000000714 0.000000172 14 6 -0.000000091 -0.000000456 0.000000076 15 6 0.000000410 0.000000265 0.000000155 16 6 0.000000218 0.000000598 -0.000000084 17 6 0.000000304 0.000000959 -0.000000155 18 6 0.000001079 0.000001042 0.000000061 19 6 0.000001189 0.000000351 0.000000251 20 6 0.000000635 0.000000168 0.000000230 21 6 -0.000000007 -0.000000183 -0.000000007 22 6 -0.000000268 -0.000000079 -0.000000022 23 6 -0.000000954 0.000000150 -0.000000336 24 6 -0.000000501 0.000000011 -0.000000144 25 6 -0.000000442 -0.000000008 -0.000000156 26 6 -0.000000817 0.000000162 -0.000000207 27 6 -0.000000691 0.000000160 -0.000000283 28 6 -0.000000279 0.000000070 -0.000000062 29 6 0.000000057 -0.000000174 0.000000033 30 6 0.000000022 0.000000011 0.000000077 31 6 -0.000000103 -0.000000134 -0.000000363 32 1 -0.000000199 -0.000000158 0.000000001 33 1 0.000000867 -0.000000871 0.000000483 34 1 -0.000000201 0.000000697 -0.000000216 35 1 0.000001191 0.000001193 0.000000046 36 1 0.000000303 -0.000000497 0.000000228 37 1 -0.000001234 0.000000342 -0.000000434 38 1 -0.000001124 0.000000292 -0.000000411 39 1 -0.000000978 0.000000268 -0.000000365 40 1 0.000000412 -0.000000220 0.000000171 41 1 0.000000262 -0.000000222 0.000000131 42 1 0.000000444 -0.000000857 0.000000346 43 1 -0.000000215 -0.000001022 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000040 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 DE= -3.14D-11 DEPred=-2.44D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00122 0.00237 0.00313 0.00663 0.01083 Eigenvalues --- 0.01341 0.01516 0.01599 0.01613 0.01818 Eigenvalues --- 0.01906 0.01911 0.02004 0.02104 0.02121 Eigenvalues --- 0.02125 0.02167 0.02173 0.02206 0.02214 Eigenvalues --- 0.02229 0.02235 0.02251 0.02320 0.02405 Eigenvalues --- 0.02515 0.02552 0.02583 0.02606 0.02754 Eigenvalues --- 0.02904 0.03876 0.04636 0.05232 0.05732 Eigenvalues --- 0.05875 0.05898 0.06552 0.06804 0.07468 Eigenvalues --- 0.08162 0.08512 0.09271 0.10522 0.11972 Eigenvalues --- 0.13076 0.14779 0.15633 0.15856 0.15992 Eigenvalues --- 0.16001 0.16005 0.16009 0.16044 0.16140 Eigenvalues --- 0.16655 0.17775 0.18979 0.19816 0.21007 Eigenvalues --- 0.21912 0.22467 0.22798 0.22908 0.23862 Eigenvalues --- 0.23886 0.24302 0.24364 0.24583 0.24999 Eigenvalues --- 0.25224 0.25831 0.26272 0.27029 0.28096 Eigenvalues --- 0.29165 0.29755 0.30845 0.31858 0.32638 Eigenvalues --- 0.33179 0.34113 0.34379 0.35024 0.35094 Eigenvalues --- 0.35320 0.35371 0.35413 0.35469 0.35497 Eigenvalues --- 0.35519 0.35634 0.35728 0.35764 0.35901 Eigenvalues --- 0.36017 0.36404 0.36584 0.41076 0.41656 Eigenvalues --- 0.42737 0.43009 0.44597 0.46085 0.46344 Eigenvalues --- 0.46921 0.48407 0.48604 0.49093 0.49970 Eigenvalues --- 0.50690 0.51616 0.51873 0.52622 0.53613 Eigenvalues --- 0.54649 0.56255 0.57263 0.59095 0.60322 Eigenvalues --- 0.64829 0.67648 1.31449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.87930745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74892 0.25108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.475677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683746 5.295348 7.292379 2 9 0 -1.137258 7.903305 3.757339 3 9 0 3.818460 9.714438 3.897121 4 8 0 3.133857 5.686786 4.876760 5 1 0 3.390443 5.429202 3.965274 6 7 0 5.357702 7.367964 0.980743 7 7 0 4.538678 5.974591 2.543788 8 7 0 5.011178 7.105341 3.122092 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404177 9.354712 15.459121 11 6 0 4.766611 6.183691 1.261116 12 6 0 5.489157 7.921421 2.171407 13 6 0 4.924871 7.275091 4.562740 14 6 0 3.516369 7.001178 5.052424 15 6 0 2.372902 8.051390 4.906470 16 6 0 1.033186 7.531618 4.539908 17 6 0 0.076980 8.365166 4.097096 18 6 0 0.271863 9.797755 4.214308 19 6 0 1.548583 10.216227 4.189078 20 6 0 2.585781 9.405065 4.366251 21 6 0 3.014537 7.630052 6.283712 22 6 0 2.263960 6.939206 7.351954 23 6 0 1.049619 5.495463 8.874050 24 6 0 1.314161 6.747658 9.348831 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268682 6.511999 11.616538 27 6 0 -0.078728 7.037705 12.848055 28 6 0 0.241590 8.363917 13.153335 29 6 0 0.910782 9.151745 12.213433 30 6 0 1.253395 8.616118 10.983744 31 6 0 -0.115856 8.912706 14.429321 32 1 0 4.496766 5.456330 0.509060 33 1 0 5.909628 8.892032 2.388623 34 1 0 0.829907 6.474757 4.644882 35 1 0 -0.578234 10.415035 4.498062 36 1 0 3.615487 8.436268 6.690834 37 1 0 0.527460 4.685070 9.359726 38 1 0 0.014815 5.481100 11.398232 39 1 0 -0.596976 6.426358 13.577647 40 1 0 1.158780 10.179899 12.450643 41 1 0 1.771611 9.219648 10.249410 42 1 0 5.255224 8.280351 4.805183 43 1 0 5.586398 6.550793 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163768 4.307098 0.981322 0.000000 6 N 7.591472 7.083825 4.047280 4.790699 4.066489 7 N 5.582215 6.116281 4.041866 2.738451 1.906965 8 N 5.633753 6.232460 2.971639 2.935216 2.479351 9 N 2.563262 5.673813 5.372878 4.200643 5.166706 10 N 9.355936 11.814216 12.314215 11.745541 12.724672 11 C 6.831496 6.636556 4.507071 3.998210 3.126589 12 C 6.899403 6.813581 2.997370 4.226106 3.719370 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210454 17 C 4.713313 1.342805 3.982361 4.138369 4.429029 18 C 5.633792 2.404866 3.561727 5.052715 5.373250 19 C 5.819261 3.570679 2.342941 4.847870 5.134019 20 C 5.125004 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213675 6.692864 4.943295 5.918780 25 C 3.990885 7.240335 7.745844 6.397005 7.375183 26 C 4.709670 8.104283 9.079974 7.369858 8.334248 27 C 6.083392 9.192979 10.122854 8.699840 9.670896 28 C 6.771022 9.507793 10.014759 9.167002 10.146344 29 C 6.299686 8.789687 8.827925 8.412775 9.382866 30 C 4.983863 7.644884 7.616172 7.029394 7.998895 31 C 8.201207 10.768164 11.271595 10.593329 11.572607 32 H 7.345231 6.948470 5.483662 4.581205 3.629064 33 H 7.405473 7.246349 2.706456 4.916232 4.563256 34 H 3.021471 2.588092 4.470585 2.445987 2.848052 35 H 6.255875 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281450 6.152277 38 H 4.435974 8.098000 9.415707 7.231897 8.163726 39 H 6.781258 9.945438 11.136432 9.495868 10.454259 40 H 7.123350 9.275139 8.969576 9.025115 9.977521 41 H 4.914456 7.234726 6.692232 6.572837 7.515215 42 H 5.277485 6.488757 2.223842 3.351403 3.508832 43 H 4.675123 6.978205 3.801614 2.605730 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149486 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606473 13 C 3.609248 2.432408 1.453180 4.884058 12.306693 14 C 4.483707 2.896938 2.443663 3.775375 11.367020 15 C 4.978699 3.819155 3.322577 3.615663 10.989506 16 C 5.603202 4.324037 4.244565 4.046866 11.163284 17 C 6.212254 5.294749 5.184989 4.846562 11.415179 18 C 6.498122 5.967657 5.559059 5.113906 11.273826 19 C 5.737195 5.444183 4.775525 5.062393 11.470368 20 C 4.826489 4.347796 3.566401 4.539215 11.488871 21 C 5.803498 4.364697 3.775942 2.407843 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769844 24 C 9.314500 7.569924 7.250390 1.377245 6.861855 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041736 9.746740 3.742254 4.826925 27 C 13.057447 11.341453 10.977526 4.877228 3.506010 28 C 13.241545 11.693431 11.178498 5.071668 2.591397 29 C 12.211892 10.805460 10.181037 4.217660 3.507820 30 C 10.884083 9.434172 8.843583 2.833515 4.829292 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349027 14.522951 34 H 5.892764 4.291823 4.494392 4.141986 11.258991 35 H 7.542647 7.051207 6.639948 5.535674 11.013600 36 H 6.064795 4.910206 4.056507 2.556917 9.689380 37 H 10.036757 8.013098 8.054161 3.344692 7.737966 38 H 11.858785 9.955403 9.802872 4.102064 5.627721 39 H 13.965200 12.178878 11.884067 5.842889 3.486026 40 H 12.533816 11.280696 10.550628 4.846734 3.489227 41 H 10.109251 8.807023 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152065 2.772479 2.082459 5.053927 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744128 4.148314 2.689486 1.559411 0.000000 16 C 5.148382 5.061365 3.900197 2.590412 1.483027 17 C 5.898666 5.761671 4.990705 3.821323 2.454547 18 C 6.479626 5.908826 5.304312 4.364642 2.818376 19 C 5.932118 4.986507 4.493242 3.867051 2.425010 20 C 4.977463 3.930411 3.169659 2.667489 1.472953 21 C 5.512548 4.808294 2.595595 1.470846 1.576710 22 C 6.628150 6.180996 3.869493 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018478 4.834574 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984881 26 C 11.294862 10.883489 8.486369 7.339916 7.198783 27 C 12.588240 12.073653 9.681879 8.584749 8.372981 28 C 12.909456 12.179306 9.844642 8.843415 8.523552 29 C 11.984574 11.104841 8.841258 7.917959 7.532615 30 C 10.620211 9.802120 7.517139 6.550545 6.205277 31 C 14.306909 13.515002 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049550 4.422066 34 H 5.199253 5.469875 4.173250 2.767723 2.221494 35 H 7.546487 6.960221 6.336214 5.359805 3.803002 36 H 5.990078 4.919444 2.755286 2.180298 2.208190 37 H 9.263030 9.314737 7.004034 5.731560 5.879561 38 H 11.217590 11.002631 8.605289 7.405458 7.369527 39 H 13.435918 13.014551 10.605644 9.483114 9.308609 40 H 12.417393 11.380491 9.210883 8.390241 7.932162 41 H 9.948692 8.986638 6.786940 5.913920 5.502125 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889201 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172571 4.688772 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669598 6.161577 24 C 4.880500 5.632732 6.062409 6.221654 5.788345 25 C 6.132396 6.712388 6.954228 7.133691 6.846960 26 C 7.190465 7.746805 8.098717 8.398012 8.142815 27 C 8.396762 8.852439 9.070964 9.366377 9.200272 28 C 8.689676 9.057735 9.053343 9.246468 9.153800 29 C 7.843646 8.196881 8.050563 8.119740 8.027955 30 C 6.538169 6.990912 6.941537 6.986771 6.796242 31 C 10.051279 10.348520 10.260612 10.456199 10.431043 32 H 5.705344 6.392953 7.101172 6.700071 5.841430 33 H 5.500767 6.100513 5.994819 4.900393 3.901561 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437492 7.258113 7.640156 7.172853 38 H 7.230375 7.850369 8.385008 8.760466 8.453173 39 H 9.249852 9.700208 9.989661 10.349481 10.190802 40 H 8.343195 8.616571 8.292761 8.270835 8.245853 41 H 5.999427 6.438391 6.245471 6.145773 5.942121 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014565 6.460579 8.787328 8.611687 9.788202 34 H 2.965313 3.098461 4.346625 4.736678 6.078041 35 H 4.883921 5.320165 6.782430 6.368734 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411517 33 H 11.074260 12.194205 12.177215 11.026460 9.779199 34 H 6.994308 8.272519 8.735492 8.028435 6.704174 35 H 8.162331 9.020989 8.932689 7.958644 6.975316 36 H 6.258312 7.315365 7.290564 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624803 9.730519 9.738334 8.632247 7.368989 43 H 8.453548 9.654829 9.879104 8.944849 7.635910 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127849 5.620327 6.061146 0.000000 35 H 10.054884 8.139812 6.990110 4.186910 0.000000 36 H 8.604307 6.918889 4.896920 3.974029 5.129432 37 H 6.632312 9.730597 9.760252 5.052148 7.595448 38 H 4.580447 11.775508 11.294084 6.874552 8.503397 39 H 2.671844 14.059699 13.176103 9.046139 9.917094 40 H 2.673134 13.268598 11.201491 8.646742 8.143467 41 H 4.596565 10.791823 8.889459 6.311257 6.326825 42 H 11.039585 5.196829 2.577238 4.782186 6.219360 43 H 11.231946 4.791811 3.555717 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500081 6.336046 4.949236 4.294402 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875021 10.707085 8.879313 43 H 3.185547 6.905733 8.517521 10.538156 9.360301 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988033278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000010 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1219 339. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 0.000000102 -0.000000259 2 9 0.000000399 0.000001490 -0.000000244 3 9 0.000001030 -0.000000257 0.000000361 4 8 -0.000000482 -0.000000122 -0.000000139 5 1 -0.000000495 -0.000000126 -0.000000096 6 7 0.000000482 -0.000000529 0.000000266 7 7 -0.000000251 -0.000000339 0.000000020 8 7 0.000000191 -0.000000600 0.000000222 9 7 -0.000000175 -0.000000121 -0.000000002 10 7 -0.000000113 -0.000000009 -0.000000081 11 6 -0.000000011 -0.000000345 0.000000066 12 6 0.000000556 -0.000000666 0.000000330 13 6 0.000000081 -0.000000716 0.000000183 14 6 -0.000000048 -0.000000269 0.000000066 15 6 0.000000323 0.000000140 0.000000068 16 6 0.000000198 0.000000654 -0.000000130 17 6 0.000000519 0.000001018 -0.000000127 18 6 0.000001019 0.000000935 0.000000099 19 6 0.000001162 0.000000525 0.000000206 20 6 0.000000821 0.000000100 0.000000231 21 6 0.000000085 -0.000000245 0.000000078 22 6 -0.000000292 -0.000000055 -0.000000061 23 6 -0.000000899 0.000000205 -0.000000308 24 6 -0.000000518 0.000000049 -0.000000156 25 6 -0.000000433 0.000000034 -0.000000146 26 6 -0.000000787 0.000000181 -0.000000336 27 6 -0.000000767 0.000000071 -0.000000289 28 6 -0.000000262 0.000000003 -0.000000126 29 6 0.000000167 -0.000000061 -0.000000013 30 6 0.000000025 -0.000000156 0.000000003 31 6 -0.000000257 0.000000097 0.000000134 32 1 -0.000000200 -0.000000149 -0.000000023 33 1 0.000000868 -0.000000851 0.000000473 34 1 -0.000000193 0.000000701 -0.000000238 35 1 0.000001205 0.000001211 0.000000060 36 1 0.000000327 -0.000000489 0.000000220 37 1 -0.000001223 0.000000318 -0.000000444 38 1 -0.000001166 0.000000303 -0.000000415 39 1 -0.000001031 0.000000278 -0.000000353 40 1 0.000000451 -0.000000217 0.000000210 41 1 0.000000304 -0.000000222 0.000000155 42 1 0.000000434 -0.000000863 0.000000351 43 1 -0.000000211 -0.000001010 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 DE= -2.18D-11 DEPred=-2.48D-12 R= 8.82D+00 Trust test= 8.82D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00072 0.00237 0.00322 0.00734 0.01062 Eigenvalues --- 0.01313 0.01503 0.01609 0.01672 0.01818 Eigenvalues --- 0.01906 0.01909 0.01994 0.02101 0.02120 Eigenvalues --- 0.02125 0.02170 0.02176 0.02211 0.02220 Eigenvalues --- 0.02233 0.02248 0.02259 0.02321 0.02417 Eigenvalues --- 0.02520 0.02552 0.02599 0.02608 0.02757 Eigenvalues --- 0.02902 0.03950 0.04697 0.05196 0.05719 Eigenvalues --- 0.05866 0.05920 0.06573 0.06784 0.07473 Eigenvalues --- 0.08568 0.08691 0.09251 0.10500 0.12131 Eigenvalues --- 0.13097 0.14055 0.15763 0.15863 0.15992 Eigenvalues --- 0.16001 0.16004 0.16009 0.16041 0.16107 Eigenvalues --- 0.16659 0.17788 0.18905 0.19855 0.21026 Eigenvalues --- 0.21995 0.22481 0.22723 0.22941 0.23896 Eigenvalues --- 0.23905 0.24333 0.24407 0.24574 0.24998 Eigenvalues --- 0.25167 0.25807 0.25987 0.27055 0.28076 Eigenvalues --- 0.29033 0.29770 0.30891 0.31841 0.32577 Eigenvalues --- 0.33202 0.34205 0.34368 0.35024 0.35085 Eigenvalues --- 0.35323 0.35371 0.35411 0.35466 0.35487 Eigenvalues --- 0.35510 0.35618 0.35712 0.35796 0.35906 Eigenvalues --- 0.36016 0.36419 0.36688 0.41108 0.42321 Eigenvalues --- 0.42750 0.43586 0.45136 0.46079 0.46334 Eigenvalues --- 0.46862 0.48368 0.48551 0.49544 0.49822 Eigenvalues --- 0.50330 0.51589 0.51859 0.52704 0.53752 Eigenvalues --- 0.54724 0.56285 0.57482 0.59083 0.60639 Eigenvalues --- 0.64852 0.68146 1.30480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.97780163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23557 0.76443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.819310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292384 2 9 0 -1.137260 7.903301 3.757348 3 9 0 3.818457 9.714435 3.897118 4 8 0 3.133859 5.686784 4.876760 5 1 0 3.390438 5.429204 3.965271 6 7 0 5.357709 7.367966 0.980742 7 7 0 4.538663 5.974601 2.543781 8 7 0 5.011176 7.105343 3.122089 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404185 9.354717 15.459116 11 6 0 4.766602 6.183701 1.261110 12 6 0 5.489168 7.921420 2.171408 13 6 0 4.924871 7.275090 4.562738 14 6 0 3.516369 7.001176 5.052423 15 6 0 2.372902 8.051388 4.906472 16 6 0 1.033186 7.531615 4.539912 17 6 0 0.076978 8.365163 4.097102 18 6 0 0.271861 9.797752 4.214313 19 6 0 1.548581 10.216225 4.189081 20 6 0 2.585779 9.405063 4.366251 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263964 6.939204 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268678 6.512001 11.616536 27 6 0 -0.078734 7.037708 12.848052 28 6 0 0.241586 8.363920 13.153332 29 6 0 0.910783 9.151745 12.213432 30 6 0 1.253398 8.616118 10.983744 31 6 0 -0.115863 8.912710 14.429318 32 1 0 4.496750 5.456345 0.509051 33 1 0 5.909652 8.892024 2.388627 34 1 0 0.829907 6.474754 4.644887 35 1 0 -0.578236 10.415032 4.498070 36 1 0 3.615490 8.436267 6.690834 37 1 0 0.527473 4.685066 9.359731 38 1 0 0.014809 5.481103 11.398230 39 1 0 -0.596986 6.426362 13.577642 40 1 0 1.158782 10.179900 12.450643 41 1 0 1.771618 9.219646 10.249411 42 1 0 5.255225 8.280350 4.805182 43 1 0 5.586398 6.550791 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163762 4.307094 0.981322 0.000000 6 N 7.591477 7.083837 4.047278 4.790704 4.066494 7 N 5.582213 6.116268 4.041853 2.738449 1.906964 8 N 5.633754 6.232460 2.971635 2.935218 2.479353 9 N 2.563262 5.673807 5.372879 4.200644 5.166706 10 N 9.355936 11.814203 12.314216 11.745542 12.724673 11 C 6.831499 6.636551 4.507061 3.998212 3.126592 12 C 6.899408 6.813596 2.997375 4.226111 3.719376 13 C 4.677091 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965988 16 C 3.605587 2.336963 3.596613 2.815971 3.210449 17 C 4.713316 1.342805 3.982360 4.138369 4.429024 18 C 5.633795 2.404866 3.561727 5.052714 5.373245 19 C 5.819264 3.570679 2.342941 4.847870 5.134014 20 C 5.125006 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269064 2.402090 3.218725 22 C 1.744267 5.041727 4.696197 2.907209 3.875393 23 C 1.715764 6.063074 7.087741 4.512093 5.438743 24 C 2.544561 6.213670 6.692866 4.943295 5.918780 25 C 3.990885 7.240327 7.745845 6.397005 7.375183 26 C 4.709670 8.104272 9.079975 7.369859 8.334248 27 C 6.083392 9.192966 10.122855 8.699841 9.670896 28 C 6.771022 9.507782 10.014759 9.167003 10.146344 29 C 6.299686 8.789679 8.827926 8.412775 9.382866 30 C 4.983863 7.644878 7.616174 7.029394 7.998895 31 C 8.201207 10.768152 11.271596 10.593330 11.572607 32 H 7.345233 6.948460 5.483649 4.581207 3.629066 33 H 7.405480 7.246374 2.706474 4.916238 4.563263 34 H 3.021474 2.588092 4.470585 2.445987 2.848047 35 H 6.255878 2.677680 4.492537 6.023237 6.394742 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097987 9.415707 7.231898 8.163727 39 H 6.781259 9.945423 11.136432 9.495869 10.454260 40 H 7.123350 9.275133 8.969577 9.025116 9.977521 41 H 4.914456 7.234723 6.692234 6.572837 7.515214 42 H 5.277482 6.488758 2.223844 3.351403 3.508834 43 H 4.675120 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708913 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483710 2.896934 2.443663 3.775375 11.367021 15 C 4.978704 3.819145 3.322576 3.615661 10.989503 16 C 5.603211 4.324026 4.244565 4.046863 11.163277 17 C 6.212264 5.294735 5.184988 4.846557 11.415170 18 C 6.498130 5.967642 5.559058 5.113901 11.273816 19 C 5.737201 5.444168 4.775523 5.062390 11.470361 20 C 4.826492 4.347783 3.566399 4.539214 11.488868 21 C 5.803502 4.364693 3.775942 2.407843 9.942343 22 C 7.095595 5.405853 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769844 24 C 9.314504 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041735 9.746742 3.742255 4.826925 27 C 13.057451 11.341452 10.977528 4.877228 3.506010 28 C 13.241548 11.693429 11.178499 5.071668 2.591397 29 C 12.211895 10.805458 10.181037 4.217660 3.507820 30 C 10.884085 9.434169 8.843583 2.833514 4.829293 31 C 14.601727 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349034 14.522958 34 H 5.892774 4.291814 4.494393 4.141983 11.258984 35 H 7.542655 7.051193 6.639947 5.535668 11.013587 36 H 6.064796 4.910203 4.056506 2.556918 9.689381 37 H 10.036763 8.013097 8.054162 3.344692 7.737967 38 H 11.858790 9.955403 9.802875 4.102064 5.627721 39 H 13.965204 12.178878 11.884069 5.842889 3.486026 40 H 12.533818 11.280693 10.550628 4.846734 3.489227 41 H 10.109253 8.807019 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152063 2.772485 2.082459 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744124 4.148323 2.689486 1.559411 0.000000 16 C 5.148379 5.061377 3.900197 2.590412 1.483027 17 C 5.898660 5.761684 4.990705 3.821323 2.454547 18 C 6.479619 5.908839 5.304312 4.364642 2.818376 19 C 5.932109 4.986518 4.493242 3.867051 2.425010 20 C 4.977455 3.930420 3.169659 2.667489 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397635 6.063995 4.791332 4.901584 24 C 8.811845 8.385929 6.018478 4.834574 4.749232 25 C 10.215348 9.658320 7.290813 6.184999 5.984879 26 C 11.294864 10.883493 8.486372 7.339916 7.198780 27 C 12.588241 12.073658 9.681882 8.584750 8.372978 28 C 12.909456 12.179310 9.844644 8.843416 8.523549 29 C 11.984573 11.104845 8.841259 7.917959 7.532613 30 C 10.620210 9.802124 7.517139 6.550545 6.205276 31 C 14.306909 13.515006 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199252 5.469886 4.173250 2.767722 2.221494 35 H 7.546480 6.960234 6.336213 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208191 37 H 9.263033 9.314741 7.004033 5.731559 5.879562 38 H 11.217592 11.002636 8.605292 7.405458 7.369524 39 H 13.435919 13.014556 10.605647 9.483115 9.308606 40 H 12.417391 11.380494 9.210884 8.390241 7.932160 41 H 9.948691 8.986641 6.786940 5.913920 5.502124 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185367 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172569 4.688771 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669599 6.161578 24 C 4.880498 5.632728 6.062406 6.221652 5.788344 25 C 6.132392 6.712382 6.954222 7.133688 6.846959 26 C 7.190459 7.746796 8.098708 8.398007 8.142813 27 C 8.396755 8.852429 9.070954 9.366371 9.200269 28 C 8.689670 9.057726 9.053334 9.246463 9.153798 29 C 7.843642 8.196875 8.050556 8.119737 8.027954 30 C 6.538166 6.990907 6.941533 6.986768 6.796241 31 C 10.051273 10.348511 10.260602 10.456193 10.431040 32 H 5.705336 6.392942 7.101159 6.700057 5.841418 33 H 5.500787 6.100537 5.994844 4.900416 3.901581 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620431 6.437494 7.258114 7.640157 7.172854 38 H 7.230368 7.850359 8.384998 8.760460 8.453170 39 H 9.249844 9.700197 9.989650 10.349474 10.190799 40 H 8.343192 8.616566 8.292756 8.270832 8.245852 41 H 5.999426 6.438389 6.245469 6.145773 5.942122 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918473 33 H 5.014573 6.460586 8.787334 8.611694 9.788209 34 H 2.965312 3.098460 4.346625 4.736674 6.078037 35 H 4.883920 5.320164 6.782431 6.368730 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346848 43 H 3.051762 4.063337 6.029626 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074267 12.194212 12.177222 11.026466 9.779205 34 H 6.994302 8.272512 8.735486 8.028431 6.704170 35 H 8.162321 9.020977 8.932678 7.958636 6.975310 36 H 6.258314 7.315367 7.290565 6.190836 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632247 7.368988 43 H 8.453552 9.654834 9.879109 8.944852 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464230 4.163290 0.000000 34 H 10.127843 5.620323 6.061164 0.000000 35 H 10.054872 8.139798 6.990135 4.186910 0.000000 36 H 8.604308 6.918886 4.896925 3.974029 5.129431 37 H 6.632312 9.730599 9.760258 5.052149 7.595450 38 H 4.580447 11.775509 11.294091 6.874545 8.503386 39 H 2.671845 14.059699 13.176110 9.046131 9.917080 40 H 2.673134 13.268594 11.201497 8.646739 8.143460 41 H 4.596565 10.791820 8.889465 6.311255 6.326823 42 H 11.039586 5.196828 2.577238 4.782186 6.219361 43 H 11.231951 4.791815 3.555709 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500082 6.336047 4.949236 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875022 10.707087 8.879313 43 H 3.185548 6.905731 8.517526 10.538162 9.360304 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982800 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988821414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000013 -0.000009 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1968 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000845 0.000000124 -0.000000279 2 9 0.000000399 0.000001500 -0.000000260 3 9 0.000001046 -0.000000267 0.000000380 4 8 -0.000000519 -0.000000111 -0.000000107 5 1 -0.000000480 -0.000000141 -0.000000136 6 7 0.000000335 -0.000000484 0.000000255 7 7 -0.000000020 -0.000000431 0.000000019 8 7 0.000000185 -0.000000564 0.000000306 9 7 -0.000000114 -0.000000111 0.000000003 10 7 -0.000000137 0.000000026 0.000000028 11 6 0.000000029 -0.000000353 0.000000073 12 6 0.000000452 -0.000000666 0.000000279 13 6 0.000000061 -0.000000744 0.000000161 14 6 -0.000000014 -0.000000192 0.000000031 15 6 0.000000315 0.000000085 0.000000052 16 6 0.000000214 0.000000652 -0.000000082 17 6 0.000000496 0.000000993 -0.000000118 18 6 0.000001012 0.000000959 0.000000068 19 6 0.000001195 0.000000505 0.000000216 20 6 0.000000825 0.000000107 0.000000238 21 6 0.000000050 -0.000000256 0.000000078 22 6 -0.000000270 -0.000000073 -0.000000059 23 6 -0.000000942 0.000000184 -0.000000348 24 6 -0.000000499 0.000000043 -0.000000146 25 6 -0.000000437 0.000000034 -0.000000142 26 6 -0.000000793 0.000000170 -0.000000265 27 6 -0.000000691 0.000000212 -0.000000228 28 6 -0.000000280 0.000000033 -0.000000055 29 6 0.000000050 -0.000000138 0.000000081 30 6 -0.000000005 -0.000000084 0.000000043 31 6 -0.000000163 -0.000000038 -0.000000208 32 1 -0.000000161 -0.000000158 -0.000000010 33 1 0.000000831 -0.000000810 0.000000475 34 1 -0.000000190 0.000000715 -0.000000234 35 1 0.000001194 0.000001219 0.000000054 36 1 0.000000317 -0.000000483 0.000000212 37 1 -0.000001240 0.000000320 -0.000000443 38 1 -0.000001131 0.000000283 -0.000000409 39 1 -0.000000977 0.000000269 -0.000000369 40 1 0.000000419 -0.000000234 0.000000174 41 1 0.000000271 -0.000000210 0.000000126 42 1 0.000000422 -0.000000872 0.000000348 43 1 -0.000000207 -0.000001010 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000045 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= -4.55D-13 DEPred=-5.82D-12 R= 7.81D-02 Trust test= 7.81D-02 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00092 0.00292 0.00409 0.00663 0.01079 Eigenvalues --- 0.01328 0.01518 0.01594 0.01631 0.01818 Eigenvalues --- 0.01906 0.01912 0.02006 0.02099 0.02121 Eigenvalues --- 0.02130 0.02168 0.02174 0.02207 0.02216 Eigenvalues --- 0.02226 0.02234 0.02250 0.02321 0.02413 Eigenvalues --- 0.02514 0.02552 0.02584 0.02613 0.02754 Eigenvalues --- 0.02914 0.03888 0.04557 0.05186 0.05723 Eigenvalues --- 0.05876 0.05886 0.06557 0.06774 0.07480 Eigenvalues --- 0.08427 0.08600 0.09249 0.10406 0.12062 Eigenvalues --- 0.13122 0.13935 0.15579 0.15831 0.15994 Eigenvalues --- 0.16001 0.16005 0.16009 0.16041 0.16110 Eigenvalues --- 0.16577 0.17808 0.18914 0.19808 0.21015 Eigenvalues --- 0.21909 0.22482 0.22726 0.22888 0.23771 Eigenvalues --- 0.23893 0.24275 0.24356 0.24577 0.24999 Eigenvalues --- 0.25180 0.25774 0.26016 0.27035 0.28062 Eigenvalues --- 0.28851 0.29739 0.30717 0.31815 0.32586 Eigenvalues --- 0.33157 0.34254 0.34358 0.35014 0.35083 Eigenvalues --- 0.35312 0.35372 0.35409 0.35467 0.35489 Eigenvalues --- 0.35528 0.35619 0.35709 0.35776 0.35910 Eigenvalues --- 0.36017 0.36411 0.36674 0.40930 0.41254 Eigenvalues --- 0.42602 0.42770 0.45041 0.46077 0.46335 Eigenvalues --- 0.46848 0.48232 0.48546 0.49083 0.49822 Eigenvalues --- 0.50259 0.51507 0.51853 0.52650 0.53717 Eigenvalues --- 0.54662 0.56228 0.57370 0.59095 0.60383 Eigenvalues --- 0.64838 0.67907 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.00888461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86857 0.13143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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=-1.336094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683737 5.295352 7.292376 2 9 0 -1.137259 7.903297 3.757327 3 9 0 3.818454 9.714442 3.897122 4 8 0 3.133859 5.686788 4.876761 5 1 0 3.390452 5.429201 3.965278 6 7 0 5.357701 7.367963 0.980746 7 7 0 4.538695 5.974586 2.543796 8 7 0 5.011181 7.105343 3.122096 9 7 0 2.005098 7.550185 8.468286 10 7 0 -0.404159 9.354707 15.459129 11 6 0 4.766625 6.183684 1.261123 12 6 0 5.489150 7.921426 2.171408 13 6 0 4.924870 7.275097 4.562743 14 6 0 3.516367 7.001181 5.052424 15 6 0 2.372898 8.051390 4.906466 16 6 0 1.033185 7.531615 4.539900 17 6 0 0.076977 8.365161 4.097087 18 6 0 0.271857 9.797750 4.214300 19 6 0 1.548576 10.216226 4.189073 20 6 0 2.585775 9.405066 4.366248 21 6 0 3.014531 7.630055 6.283710 22 6 0 2.263954 6.939209 7.351952 23 6 0 1.049611 5.495467 8.874047 24 6 0 1.314156 6.747660 9.348830 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268669 6.512004 11.616533 27 6 0 -0.078736 7.037708 12.848052 28 6 0 0.241598 8.363915 13.153339 29 6 0 0.910801 9.151739 12.213442 30 6 0 1.253410 8.616114 10.983751 31 6 0 -0.115843 8.912702 14.429328 32 1 0 4.496789 5.456317 0.509069 33 1 0 5.909609 8.892042 2.388621 34 1 0 0.829908 6.474753 4.644873 35 1 0 -0.578243 10.415028 4.498053 36 1 0 3.615478 8.436274 6.690833 37 1 0 0.527452 4.685074 9.359722 38 1 0 0.014789 5.481109 11.398222 39 1 0 -0.596993 6.426364 13.577640 40 1 0 1.158812 10.179889 12.450657 41 1 0 1.771635 9.219640 10.249420 42 1 0 5.255219 8.280358 4.805184 43 1 0 5.586398 6.550802 5.045178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967673 5.278151 0.000000 4 O 2.844516 4.940495 4.201234 0.000000 5 H 3.741707 5.163774 4.307101 0.981322 0.000000 6 N 7.591469 7.083819 4.047282 4.790695 4.066485 7 N 5.582218 6.116292 4.041876 2.738452 1.906966 8 N 5.633755 6.232461 2.971643 2.935216 2.479349 9 N 2.563262 5.673820 5.372877 4.200643 5.166707 10 N 9.355936 11.814238 12.314215 11.745540 12.724672 11 C 6.831496 6.636561 4.507080 3.998208 3.126588 12 C 6.899401 6.813571 2.997368 4.226102 3.719367 13 C 4.677096 6.147579 2.760002 2.414343 2.473607 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965995 16 C 3.605580 2.336963 3.596613 2.815971 3.210458 17 C 4.713308 1.342805 3.982361 4.138369 4.429035 18 C 5.633786 2.404866 3.561727 5.052715 5.373255 19 C 5.819257 3.570679 2.342941 4.847870 5.134024 20 C 5.125002 4.060427 1.354730 3.792969 4.076246 21 C 2.870411 4.867713 3.269062 2.402089 3.218727 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087738 4.512094 5.438745 24 C 2.544561 6.213681 6.692864 4.943295 5.918781 25 C 3.990885 7.240346 7.745843 6.397005 7.375183 26 C 4.709671 8.104286 9.079973 7.369859 8.334248 27 C 6.083392 9.192986 10.122853 8.699841 9.670896 28 C 6.771022 9.507811 10.014758 9.167002 10.146344 29 C 6.299686 8.789713 8.827926 8.412774 9.382865 30 C 4.983863 7.644907 7.616173 7.029393 7.998895 31 C 8.201207 10.768185 11.271595 10.593329 11.572607 32 H 7.345231 6.948481 5.483673 4.581204 3.629063 33 H 7.405470 7.246331 2.706445 4.916227 4.563252 34 H 3.021470 2.588092 4.470585 2.445987 2.848054 35 H 6.255867 2.677679 4.492537 6.023237 6.394752 36 H 3.736157 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671960 8.121899 5.281451 6.152278 38 H 4.435974 8.097992 9.415704 7.231898 8.163728 39 H 6.781259 9.945440 11.136430 9.495869 10.454260 40 H 7.123350 9.275172 8.969577 9.025114 9.977520 41 H 4.914456 7.234756 6.692234 6.572836 7.515214 42 H 5.277487 6.488756 2.223841 3.351403 3.508831 43 H 4.675127 6.978206 3.801615 2.605730 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633341 6.149486 0.000000 10 N 15.708907 14.235971 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206046 14.606468 13 C 3.609248 2.432408 1.453180 4.884056 12.306687 14 C 4.483704 2.896941 2.443663 3.775375 11.367019 15 C 4.978695 3.819163 3.322578 3.615666 10.989512 16 C 5.603196 4.324046 4.244565 4.046872 11.163296 17 C 6.212248 5.294760 5.184990 4.846567 11.415196 18 C 6.498119 5.967669 5.559062 5.113910 11.273840 19 C 5.737195 5.444195 4.775529 5.062395 11.470377 20 C 4.826488 4.347806 3.566404 4.539216 11.488875 21 C 5.803496 4.364701 3.775943 2.407842 9.942343 22 C 7.095588 5.405859 5.046439 1.298653 8.870162 23 C 9.185319 7.243987 7.167335 2.302057 7.769845 24 C 9.314497 7.569926 7.250390 1.377245 6.861855 25 C 10.647099 8.982381 8.576079 2.457541 5.387463 26 C 11.821628 10.041738 9.746740 3.742255 4.826925 27 C 13.057445 11.341455 10.977525 4.877228 3.506010 28 C 13.241543 11.693432 11.178496 5.071667 2.591397 29 C 12.211889 10.805460 10.181033 4.217660 3.507820 30 C 10.884080 9.434172 8.843580 2.833514 4.829293 31 C 14.601721 13.098211 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208672 33 H 2.146982 3.227234 2.130130 7.349021 14.522944 34 H 5.892756 4.291829 4.494391 4.141994 11.259005 35 H 7.542645 7.051220 6.639950 5.535678 11.013618 36 H 6.064794 4.910209 4.056507 2.556915 9.689377 37 H 10.036755 8.013100 8.054162 3.344692 7.737967 38 H 11.858783 9.955406 9.802874 4.102064 5.627721 39 H 13.965198 12.178880 11.884067 5.842889 3.486026 40 H 12.533813 11.280696 10.550623 4.846733 3.489227 41 H 10.109249 8.807023 8.109481 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951238 12.111537 43 H 4.152067 2.772475 2.082459 5.053923 12.336898 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744131 4.148308 2.689486 1.559411 0.000000 16 C 5.148385 5.061357 3.900197 2.590412 1.483027 17 C 5.898671 5.761662 4.990705 3.821323 2.454547 18 C 6.479635 5.908819 5.304312 4.364642 2.818376 19 C 5.932127 4.986502 4.493243 3.867052 2.425010 20 C 4.977470 3.930406 3.169660 2.667489 1.472953 21 C 5.512550 4.808291 2.595596 1.470846 1.576711 22 C 6.628150 6.180993 3.869493 2.619200 2.688720 23 C 8.499791 8.397628 6.063997 4.791333 4.901584 24 C 8.811845 8.385921 6.018477 4.834574 4.749235 25 C 10.215347 9.658312 7.290810 6.184998 5.984884 26 C 11.294863 10.883486 8.486370 7.339916 7.198784 27 C 12.588241 12.073650 9.681878 8.584749 8.372983 28 C 12.909457 12.179302 9.844638 8.843415 8.523557 29 C 11.984574 11.104836 8.841251 7.917958 7.532622 30 C 10.620211 9.802115 7.517133 6.550544 6.205284 31 C 14.306909 13.514998 11.200001 10.235878 9.880313 32 H 1.080490 3.134472 4.463574 4.897949 5.530138 33 H 3.148471 1.079844 2.882886 4.049544 4.422055 34 H 5.199253 5.469866 4.173249 2.767723 2.221494 35 H 7.546496 6.960214 6.336214 5.359805 3.803002 36 H 5.990079 4.919442 2.755286 2.180298 2.208190 37 H 9.263030 9.314735 7.004035 5.731561 5.879561 38 H 11.217590 11.002630 8.605292 7.405459 7.369526 39 H 13.435918 13.014549 10.605644 9.483115 9.308610 40 H 12.417393 11.380485 9.210874 8.390239 7.932171 41 H 9.948693 8.986632 6.786931 5.913918 5.502134 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185376 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735093 4.062465 3.636593 2.647859 22 C 3.126239 4.172572 4.688771 4.610250 3.885672 23 C 4.788632 5.656899 6.389662 6.669596 6.161576 24 C 4.880505 5.632736 6.062412 6.221654 5.788345 25 C 6.132404 6.712397 6.954233 7.133695 6.846962 26 C 7.190467 7.746806 8.098716 8.398010 8.142814 27 C 8.396767 8.852444 9.070966 9.366378 9.200272 28 C 8.689687 9.057748 9.053354 9.246475 9.153804 29 C 7.843661 8.196901 8.050582 8.119753 8.027962 30 C 6.538184 6.990931 6.941555 6.986782 6.796248 31 C 10.051291 10.348535 10.260625 10.456208 10.431047 32 H 5.705350 6.392963 7.101185 6.700084 5.841440 33 H 5.500753 6.100496 5.994803 4.900378 3.901548 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720762 37 H 5.620431 6.437491 7.258110 7.640153 7.172852 38 H 7.230372 7.850362 8.384999 8.760460 8.453169 39 H 9.249854 9.700209 9.989659 10.349479 10.190801 40 H 8.343214 8.616597 8.292787 8.270853 8.245863 41 H 5.999446 6.438416 6.245496 6.145791 5.942131 42 H 4.296111 5.227120 5.242664 4.226864 2.929772 43 H 4.684981 5.877456 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345763 7.349120 9.047510 9.483569 10.918475 33 H 5.014560 6.460574 8.787324 8.611682 9.788197 34 H 2.965314 3.098465 4.346629 4.736684 6.078051 35 H 4.883920 5.320164 6.782427 6.368736 7.078881 36 H 1.084839 2.122475 4.471962 3.900313 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206920 7.346846 43 H 3.051761 4.063336 6.029628 6.067308 7.332094 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654243 12.787017 11.411520 33 H 11.074256 12.194201 12.177209 11.026452 9.779191 34 H 6.994313 8.272526 8.735504 8.028451 6.704189 35 H 8.162329 9.020991 8.932703 7.958667 6.975337 36 H 6.258312 7.315364 7.290561 6.190830 4.903147 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730518 9.738330 8.632240 7.368982 43 H 8.453547 9.654826 9.879096 8.944836 7.635899 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464216 4.163290 0.000000 34 H 10.127862 5.620330 6.061133 0.000000 35 H 10.054900 8.139826 6.990094 4.186910 0.000000 36 H 8.604304 6.918891 4.896916 3.974031 5.129430 37 H 6.632312 9.730597 9.760249 5.052151 7.595444 38 H 4.580447 11.775508 11.294082 6.874552 8.503386 39 H 2.671845 14.059700 13.176099 9.046144 9.917091 40 H 2.673134 13.268601 11.201482 8.646761 8.143499 41 H 4.596565 10.791826 8.889450 6.311276 6.326856 42 H 11.039580 5.196829 2.577239 4.782185 6.219359 43 H 11.231936 4.791808 3.555723 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500075 6.336047 4.949236 4.294403 0.000000 41 H 4.083744 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484763 8.875024 10.707085 8.879304 43 H 3.185547 6.905735 8.517525 10.538156 9.360284 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.982783 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985575191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000015 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2289 1541. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000820 0.000000097 -0.000000289 2 9 0.000000405 0.000001493 -0.000000235 3 9 0.000001019 -0.000000259 0.000000328 4 8 -0.000000457 -0.000000142 -0.000000153 5 1 -0.000000523 -0.000000102 -0.000000095 6 7 0.000000556 -0.000000584 0.000000273 7 7 -0.000000438 -0.000000279 0.000000042 8 7 0.000000162 -0.000000654 0.000000192 9 7 -0.000000229 -0.000000099 -0.000000016 10 7 -0.000000132 -0.000000015 -0.000000149 11 6 -0.000000034 -0.000000253 0.000000035 12 6 0.000000663 -0.000000703 0.000000335 13 6 0.000000132 -0.000000694 0.000000244 14 6 -0.000000043 -0.000000407 0.000000058 15 6 0.000000380 0.000000193 0.000000146 16 6 0.000000185 0.000000631 -0.000000125 17 6 0.000000483 0.000001038 -0.000000109 18 6 0.000001063 0.000000984 0.000000076 19 6 0.000001121 0.000000432 0.000000214 20 6 0.000000819 0.000000185 0.000000203 21 6 0.000000058 -0.000000196 0.000000006 22 6 -0.000000264 -0.000000096 -0.000000009 23 6 -0.000000853 0.000000201 -0.000000269 24 6 -0.000000514 0.000000058 -0.000000180 25 6 -0.000000420 0.000000030 -0.000000132 26 6 -0.000000740 0.000000180 -0.000000335 27 6 -0.000000737 -0.000000010 -0.000000300 28 6 -0.000000261 -0.000000007 -0.000000186 29 6 0.000000143 -0.000000015 -0.000000080 30 6 0.000000003 -0.000000169 -0.000000021 31 6 -0.000000277 0.000000145 0.000000300 32 1 -0.000000238 -0.000000131 -0.000000019 33 1 0.000000908 -0.000000873 0.000000472 34 1 -0.000000205 0.000000686 -0.000000220 35 1 0.000001209 0.000001204 0.000000058 36 1 0.000000328 -0.000000479 0.000000236 37 1 -0.000001222 0.000000318 -0.000000453 38 1 -0.000001116 0.000000289 -0.000000391 39 1 -0.000000998 0.000000267 -0.000000321 40 1 0.000000392 -0.000000187 0.000000197 41 1 0.000000256 -0.000000206 0.000000144 42 1 0.000000436 -0.000000862 0.000000343 43 1 -0.000000199 -0.000001011 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000090 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= 3.27D-11 DEPred=-1.34D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00157 0.00275 0.00682 0.01091 Eigenvalues --- 0.01298 0.01509 0.01567 0.01611 0.01820 Eigenvalues --- 0.01910 0.01915 0.02009 0.02107 0.02119 Eigenvalues --- 0.02125 0.02168 0.02177 0.02206 0.02211 Eigenvalues --- 0.02232 0.02242 0.02258 0.02328 0.02393 Eigenvalues --- 0.02522 0.02555 0.02600 0.02628 0.02750 Eigenvalues --- 0.02891 0.03898 0.04756 0.05289 0.05743 Eigenvalues --- 0.05877 0.05917 0.06563 0.06821 0.07490 Eigenvalues --- 0.08492 0.08594 0.09278 0.10384 0.11794 Eigenvalues --- 0.13064 0.15216 0.15656 0.15876 0.15992 Eigenvalues --- 0.16001 0.16006 0.16010 0.16053 0.16165 Eigenvalues --- 0.16769 0.17737 0.18972 0.19878 0.20998 Eigenvalues --- 0.21881 0.22407 0.22747 0.22944 0.23870 Eigenvalues --- 0.23925 0.24348 0.24399 0.24601 0.25000 Eigenvalues --- 0.25213 0.25912 0.26311 0.27033 0.28080 Eigenvalues --- 0.29276 0.29734 0.30944 0.31874 0.32662 Eigenvalues --- 0.33185 0.34258 0.34389 0.35026 0.35085 Eigenvalues --- 0.35328 0.35372 0.35413 0.35471 0.35501 Eigenvalues --- 0.35521 0.35652 0.35727 0.35772 0.35907 Eigenvalues --- 0.36017 0.36417 0.36723 0.41135 0.42099 Eigenvalues --- 0.42736 0.42985 0.44677 0.46087 0.46354 Eigenvalues --- 0.46946 0.48504 0.48778 0.49119 0.50020 Eigenvalues --- 0.50717 0.51660 0.51864 0.52701 0.53590 Eigenvalues --- 0.54675 0.56328 0.57105 0.59060 0.60307 Eigenvalues --- 0.64845 0.68218 1.33023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.88908028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31665 0.68335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.860534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683741 5.295348 7.292377 2 9 0 -1.137256 7.903326 3.757338 3 9 0 3.818470 9.714436 3.897123 4 8 0 3.133849 5.686786 4.876756 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357703 7.367957 0.980744 7 7 0 4.538675 5.974586 2.543788 8 7 0 5.011179 7.105334 3.122092 9 7 0 2.005101 7.550182 8.468286 10 7 0 -0.404180 9.354711 15.459120 11 6 0 4.766608 6.183686 1.261116 12 6 0 5.489159 7.921414 2.171408 13 6 0 4.924870 7.275083 4.562741 14 6 0 3.516366 7.001176 5.052423 15 6 0 2.372904 8.051394 4.906472 16 6 0 1.033186 7.531629 4.539908 17 6 0 0.076984 8.365181 4.097096 18 6 0 0.271873 9.797770 4.214308 19 6 0 1.548596 10.216235 4.189081 20 6 0 2.585790 9.405068 4.366253 21 6 0 3.014537 7.630050 6.283712 22 6 0 2.263957 6.939205 7.351953 23 6 0 1.049614 5.495464 8.874048 24 6 0 1.314159 6.747657 9.348830 25 6 0 0.937957 7.291313 10.666854 26 6 0 0.268713 6.511986 11.616551 27 6 0 -0.078697 7.037692 12.848068 28 6 0 0.241588 8.363916 13.153334 29 6 0 0.910748 9.151754 12.213420 30 6 0 1.253363 8.616128 10.983731 31 6 0 -0.115859 8.912704 14.429321 32 1 0 4.496762 5.456326 0.509059 33 1 0 5.909634 8.892023 2.388625 34 1 0 0.829901 6.474768 4.644882 35 1 0 -0.578221 10.415054 4.498063 36 1 0 3.615492 8.436262 6.690837 37 1 0 0.527452 4.685072 9.359722 38 1 0 0.014874 5.481078 11.398257 39 1 0 -0.596920 6.426336 13.577671 40 1 0 1.158721 10.179917 12.450619 41 1 0 1.771554 9.219665 10.249386 42 1 0 5.255227 8.280342 4.805184 43 1 0 5.586394 6.550783 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163769 4.307097 0.981322 0.000000 6 N 7.591470 7.083825 4.047279 4.790697 4.066487 7 N 5.582214 6.116284 4.041867 2.738450 1.906964 8 N 5.633752 6.232461 2.971639 2.935216 2.479350 9 N 2.563262 5.673813 5.372880 4.200644 5.166707 10 N 9.355936 11.814213 12.314218 11.745542 12.724673 11 C 6.831496 6.636558 4.507071 3.998208 3.126588 12 C 6.899402 6.813580 2.997369 4.226104 3.719369 13 C 4.677091 6.147579 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709889 3.696438 2.423666 2.484209 2.965994 16 C 3.605587 2.336963 3.596613 2.815971 3.210456 17 C 4.713318 1.342805 3.982360 4.138369 4.429030 18 C 5.633797 2.404866 3.561727 5.052715 5.373251 19 C 5.819264 3.570678 2.342941 4.847869 5.134018 20 C 5.125007 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269064 2.402090 3.218727 22 C 1.744267 5.041730 4.696197 2.907209 3.875395 23 C 1.715764 6.063079 7.087742 4.512093 5.438744 24 C 2.544561 6.213678 6.692867 4.943295 5.918781 25 C 3.990885 7.240337 7.745847 6.397005 7.375183 26 C 4.709670 8.104308 9.079980 7.369857 8.334247 27 C 6.083391 9.193000 10.122860 8.699840 9.670895 28 C 6.771021 9.507792 10.014761 9.167003 10.146345 29 C 6.299686 8.789665 8.827924 8.412777 9.382868 30 C 4.983863 7.644860 7.616171 7.029396 7.998898 31 C 8.201207 10.768162 11.271598 10.593330 11.572608 32 H 7.345230 6.948473 5.483662 4.581203 3.629062 33 H 7.405472 7.246347 2.706454 4.916231 4.563255 34 H 3.021473 2.588092 4.470585 2.445988 2.848054 35 H 6.255881 2.677680 4.492537 6.023238 6.394749 36 H 3.736155 5.610530 3.078923 3.329037 4.064698 37 H 2.446090 6.671966 8.121902 5.281451 6.152278 38 H 4.435973 8.098045 9.415714 7.231894 8.163724 39 H 6.781258 9.945472 11.136439 9.495867 10.454259 40 H 7.123350 9.275102 8.969573 9.025118 9.977524 41 H 4.914456 7.234681 6.692228 6.572841 7.515218 42 H 5.277483 6.488756 2.223841 3.351403 3.508832 43 H 4.675120 6.978205 3.801614 2.605731 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708911 14.235971 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306694 14 C 4.483706 2.896938 2.443663 3.775375 11.367021 15 C 4.978700 3.819159 3.322579 3.615662 10.989504 16 C 5.603203 4.324041 4.244567 4.046865 11.163281 17 C 6.212254 5.294752 5.184990 4.846562 11.415178 18 C 6.498122 5.967660 5.559061 5.113908 11.273826 19 C 5.737195 5.444185 4.775526 5.062394 11.470368 20 C 4.826489 4.347798 3.566402 4.539216 11.488871 21 C 5.803498 4.364698 3.775943 2.407843 9.942344 22 C 7.095590 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243984 7.167334 2.302057 7.769844 24 C 9.314499 7.569924 7.250390 1.377245 6.861855 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821629 10.041734 9.746737 3.742254 4.826925 27 C 13.057446 11.341451 10.977523 4.877227 3.506011 28 C 13.241546 11.693431 11.178499 5.071668 2.591397 29 C 12.211894 10.805463 10.181041 4.217661 3.507820 30 C 10.884084 9.434175 8.843587 2.833515 4.829292 31 C 14.601724 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208670 33 H 2.146982 3.227234 2.130130 7.349027 14.522953 34 H 5.892766 4.291828 4.494395 4.141983 11.258986 35 H 7.542647 7.051211 6.639950 5.535676 11.013600 36 H 6.064795 4.910207 4.056507 2.556917 9.689381 37 H 10.036757 8.013097 8.054161 3.344692 7.737966 38 H 11.858782 9.955398 9.802865 4.102063 5.627721 39 H 13.965198 12.178875 11.884062 5.842889 3.486026 40 H 12.533818 11.280701 10.550635 4.846734 3.489227 41 H 10.109254 8.807028 8.109493 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152066 2.772479 2.082459 5.053926 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744131 4.148315 2.689487 1.559412 0.000000 16 C 5.148385 5.061365 3.900197 2.590412 1.483027 17 C 5.898668 5.761670 4.990705 3.821323 2.454547 18 C 6.479629 5.908826 5.304312 4.364643 2.818377 19 C 5.932119 4.986507 4.493242 3.867051 2.425009 20 C 4.977464 3.930411 3.169659 2.667490 1.472953 21 C 5.512549 4.808294 2.595595 1.470846 1.576709 22 C 6.628150 6.180996 3.869493 2.619200 2.688719 23 C 8.499791 8.397630 6.063994 4.791332 4.901585 24 C 8.811844 8.385924 6.018477 4.834574 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984880 26 C 11.294861 10.883486 8.486363 7.339914 7.198789 27 C 12.588240 12.073651 9.681874 8.584748 8.372985 28 C 12.909457 12.179307 9.844642 8.843416 8.523550 29 C 11.984575 11.104845 8.841264 7.917961 7.532607 30 C 10.620212 9.802123 7.517145 6.550547 6.205269 31 C 14.306910 13.515003 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897948 5.530135 33 H 3.148471 1.079844 2.882886 4.049549 4.422066 34 H 5.199257 5.469876 4.173250 2.767722 2.221494 35 H 7.546490 6.960220 6.336214 5.359806 3.803002 36 H 5.990078 4.919444 2.755285 2.180298 2.208190 37 H 9.263030 9.314736 7.004033 5.731560 5.879562 38 H 11.217588 11.002626 8.605277 7.405454 7.369538 39 H 13.435916 13.014547 10.605635 9.483112 9.308617 40 H 12.417395 11.380497 9.210893 8.390244 7.932150 41 H 9.948695 8.986644 6.786953 5.913924 5.502109 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328590 0.000000 21 C 2.641266 3.735094 4.062467 3.636594 2.647860 22 C 3.126237 4.172572 4.688774 4.610252 3.885674 23 C 4.788633 5.656904 6.389671 6.669602 6.161580 24 C 4.880501 5.632734 6.062414 6.221656 5.788347 25 C 6.132396 6.712390 6.954231 7.133694 6.846962 26 C 7.190477 7.746825 8.098740 8.398028 8.142825 27 C 8.396772 8.852456 9.070983 9.366391 9.200280 28 C 8.689674 9.057734 9.053344 9.246469 9.153801 29 C 7.843632 8.196863 8.050545 8.119728 8.027948 30 C 6.538154 6.990892 6.941518 6.986757 6.796234 31 C 10.051276 10.348519 10.260612 10.456200 10.431044 32 H 5.705347 6.392956 7.101175 6.700073 5.841432 33 H 5.500766 6.100511 5.994818 4.900391 3.901560 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377977 3.701236 2.720765 37 H 5.620432 6.437497 7.258118 7.640159 7.172856 38 H 7.230399 7.850405 8.385046 8.760493 8.453188 39 H 9.249869 9.700235 9.989691 10.349502 10.190815 40 H 8.343173 8.616540 8.292729 8.270812 8.245841 41 H 5.999399 6.438353 6.245431 6.145743 5.942105 42 H 4.296111 5.227120 5.242664 4.226864 2.929772 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014565 6.460579 8.787327 8.611687 9.788203 34 H 2.965311 3.098459 4.346626 4.736676 6.078039 35 H 4.883922 5.320168 6.782438 6.368739 7.078879 36 H 1.084839 2.122475 4.471962 3.900314 4.928369 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206920 7.346848 43 H 3.051761 4.063335 6.029624 6.067308 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411517 33 H 11.074258 12.194203 12.177217 11.026464 9.779203 34 H 6.994318 8.272526 8.735488 8.028421 6.704158 35 H 8.162359 9.021013 8.932691 7.958623 6.975293 36 H 6.258309 7.315363 7.290565 6.190839 4.903157 37 H 2.915105 4.250975 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624797 9.730514 9.738335 8.632254 7.368996 43 H 8.453535 9.654818 9.879104 8.944858 7.635920 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127844 5.620332 6.061147 0.000000 35 H 10.054885 8.139815 6.990108 4.186910 0.000000 36 H 8.604308 6.918889 4.896920 3.974028 5.129435 37 H 6.632311 9.730596 9.760252 5.052148 7.595455 38 H 4.580447 11.775507 11.294078 6.874573 8.503444 39 H 2.671845 14.059699 13.176099 9.046152 9.917131 40 H 2.673134 13.268598 11.201498 8.646720 8.143427 41 H 4.596565 10.791823 8.889467 6.311231 6.326777 42 H 11.039586 5.196828 2.577239 4.782185 6.219359 43 H 11.231946 4.791812 3.555718 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319417 4.699713 2.453090 0.000000 40 H 6.500089 6.336045 4.949237 4.294403 0.000000 41 H 4.083761 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484761 8.875009 10.707076 8.879325 43 H 3.185545 6.905730 8.517499 10.538139 9.360317 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982820 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986619850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000023 0.000019 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3420 2679. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000878 0.000000049 -0.000000263 2 9 0.000000308 0.000001428 -0.000000274 3 9 0.000001021 -0.000000250 0.000000352 4 8 -0.000000474 -0.000000210 -0.000000318 5 1 -0.000000527 -0.000000051 0.000000122 6 7 0.000000534 -0.000000459 0.000000071 7 7 -0.000000182 -0.000000307 -0.000000032 8 7 0.000000153 -0.000000579 0.000000185 9 7 -0.000000201 -0.000000103 -0.000000006 10 7 -0.000000093 -0.000000069 -0.000000152 11 6 -0.000000114 -0.000000484 0.000000222 12 6 0.000000534 -0.000000693 0.000000516 13 6 0.000000076 -0.000000748 0.000000183 14 6 -0.000000056 0.000000020 0.000000078 15 6 0.000000288 -0.000000095 -0.000000237 16 6 0.000000180 0.000000763 -0.000000092 17 6 0.000000619 0.000001083 -0.000000062 18 6 0.000000947 0.000000721 0.000000126 19 6 0.000001152 0.000000906 0.000000072 20 6 0.000000902 -0.000000114 0.000000437 21 6 0.000000127 -0.000000369 0.000000248 22 6 -0.000000228 -0.000000042 -0.000000075 23 6 -0.000000850 0.000000237 -0.000000393 24 6 -0.000000487 0.000000063 -0.000000116 25 6 -0.000000423 0.000000087 -0.000000127 26 6 -0.000000739 0.000000166 -0.000000390 27 6 -0.000000761 0.000000211 -0.000000166 28 6 -0.000000294 -0.000000063 -0.000000073 29 6 0.000000120 -0.000000013 0.000000098 30 6 -0.000000027 -0.000000238 -0.000000027 31 6 -0.000000240 0.000000130 0.000000053 32 1 -0.000000184 -0.000000136 -0.000000048 33 1 0.000000845 -0.000000817 0.000000485 34 1 -0.000000175 0.000000709 -0.000000254 35 1 0.000001232 0.000001211 0.000000061 36 1 0.000000321 -0.000000458 0.000000195 37 1 -0.000001239 0.000000303 -0.000000451 38 1 -0.000001155 0.000000286 -0.000000408 39 1 -0.000001007 0.000000280 -0.000000372 40 1 0.000000432 -0.000000247 0.000000191 41 1 0.000000305 -0.000000205 0.000000135 42 1 0.000000430 -0.000000881 0.000000362 43 1 -0.000000195 -0.000001020 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000047 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 109 DE= -2.09D-11 DEPred=-3.86D-11 R= 5.42D-01 Trust test= 5.42D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00186 0.00286 0.00705 0.01095 Eigenvalues --- 0.01282 0.01504 0.01625 0.01647 0.01820 Eigenvalues --- 0.01908 0.01916 0.01996 0.02096 0.02119 Eigenvalues --- 0.02125 0.02170 0.02177 0.02211 0.02218 Eigenvalues --- 0.02233 0.02245 0.02256 0.02326 0.02418 Eigenvalues --- 0.02522 0.02552 0.02603 0.02625 0.02755 Eigenvalues --- 0.02919 0.03911 0.04700 0.05084 0.05720 Eigenvalues --- 0.05883 0.05929 0.06661 0.06803 0.07479 Eigenvalues --- 0.08520 0.08580 0.09225 0.10298 0.12088 Eigenvalues --- 0.13124 0.13545 0.15699 0.15834 0.15992 Eigenvalues --- 0.16001 0.16005 0.16009 0.16039 0.16096 Eigenvalues --- 0.16600 0.17791 0.18964 0.19759 0.21021 Eigenvalues --- 0.21959 0.22448 0.22736 0.22919 0.23774 Eigenvalues --- 0.23899 0.24344 0.24363 0.24607 0.24998 Eigenvalues --- 0.25116 0.25718 0.25966 0.27017 0.28114 Eigenvalues --- 0.28816 0.29766 0.30719 0.31831 0.32572 Eigenvalues --- 0.33194 0.34086 0.34373 0.35016 0.35082 Eigenvalues --- 0.35323 0.35373 0.35407 0.35469 0.35487 Eigenvalues --- 0.35519 0.35626 0.35714 0.35786 0.35908 Eigenvalues --- 0.36019 0.36429 0.36626 0.41143 0.42111 Eigenvalues --- 0.42723 0.42847 0.45024 0.46077 0.46343 Eigenvalues --- 0.46870 0.48503 0.48625 0.49362 0.49717 Eigenvalues --- 0.50209 0.51530 0.51865 0.52737 0.53768 Eigenvalues --- 0.54713 0.56312 0.57336 0.59104 0.60467 Eigenvalues --- 0.64849 0.68315 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.93443280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72098 0.27902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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-0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000026 0.000004 NO Predicted change in Energy=-7.369753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683769 5.295338 7.292389 2 9 0 -1.137260 7.903302 3.757363 3 9 0 3.818458 9.714431 3.897116 4 8 0 3.133860 5.686781 4.876760 5 1 0 3.390429 5.429205 3.965267 6 7 0 5.357712 7.367971 0.980738 7 7 0 4.538643 5.974611 2.543771 8 7 0 5.011172 7.105343 3.122083 9 7 0 2.005107 7.550181 8.468287 10 7 0 -0.404204 9.354727 15.459106 11 6 0 4.766586 6.183713 1.261101 12 6 0 5.489178 7.921416 2.171407 13 6 0 4.924872 7.275085 4.562734 14 6 0 3.516373 7.001173 5.052423 15 6 0 2.372906 8.051385 4.906476 16 6 0 1.033188 7.531614 4.539920 17 6 0 0.076980 8.365163 4.097113 18 6 0 0.271864 9.797751 4.214324 19 6 0 1.548584 10.216223 4.189088 20 6 0 2.585783 9.405060 4.366255 21 6 0 3.014546 7.630046 6.283714 22 6 0 2.263972 6.939200 7.351958 23 6 0 1.049640 5.495455 8.874059 24 6 0 1.314170 6.747654 9.348834 25 6 0 0.937960 7.291314 10.666853 26 6 0 0.268681 6.512001 11.616536 27 6 0 -0.078736 7.037710 12.848050 28 6 0 0.241578 8.363924 13.153327 29 6 0 0.910772 9.151750 12.213426 30 6 0 1.253393 8.616120 10.983740 31 6 0 -0.115877 8.912716 14.429310 32 1 0 4.496723 5.456366 0.509038 33 1 0 5.909677 8.892013 2.388631 34 1 0 0.829908 6.474753 4.644895 35 1 0 -0.578231 10.415033 4.498084 36 1 0 3.615499 8.436261 6.690835 37 1 0 0.527488 4.685059 9.359737 38 1 0 0.014816 5.481101 11.398233 39 1 0 -0.596987 6.426364 13.577641 40 1 0 1.158767 10.179906 12.450634 41 1 0 1.771611 9.219648 10.249407 42 1 0 5.255228 8.280345 4.805178 43 1 0 5.586401 6.550786 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844513 4.940495 4.201232 0.000000 5 H 3.741704 5.163754 4.307090 0.981322 0.000000 6 N 7.591483 7.083848 4.047276 4.790711 4.066501 7 N 5.582212 6.116251 4.041839 2.738449 1.906965 8 N 5.633754 6.232459 2.971630 2.935219 2.479356 9 N 2.563262 5.673797 5.372879 4.200644 5.166706 10 N 9.355936 11.814178 12.314214 11.745543 12.724673 11 C 6.831501 6.636544 4.507049 3.998216 3.126597 12 C 6.899412 6.813610 2.997379 4.226116 3.719382 13 C 4.677090 6.147580 2.760001 2.414343 2.473613 14 C 3.359428 4.913992 2.964416 1.380145 1.915425 15 C 3.709890 3.696438 2.423665 2.484208 2.965983 16 C 3.605589 2.336963 3.596612 2.815971 3.210441 17 C 4.713320 1.342805 3.982359 4.138369 4.429015 18 C 5.633799 2.404867 3.561726 5.052715 5.373237 19 C 5.819266 3.570679 2.342941 4.847869 5.134007 20 C 5.125008 4.060429 1.354729 3.792968 4.076233 21 C 2.870410 4.867712 3.269065 2.402090 3.218724 22 C 1.744267 5.041725 4.696197 2.907209 3.875392 23 C 1.715764 6.063072 7.087742 4.512093 5.438743 24 C 2.544561 6.213661 6.692866 4.943295 5.918780 25 C 3.990885 7.240313 7.745845 6.397006 7.375182 26 C 4.709670 8.104258 9.079974 7.369859 8.334248 27 C 6.083391 9.192949 10.122854 8.699842 9.670896 28 C 6.771022 9.507760 10.014758 9.167004 10.146344 29 C 6.299686 8.789657 8.827925 8.412776 9.382866 30 C 4.983863 7.644859 7.616173 7.029395 7.998895 31 C 8.201207 10.768129 11.271595 10.593331 11.572607 32 H 7.345236 6.948445 5.483634 4.581210 3.629069 33 H 7.405486 7.246399 2.706491 4.916245 4.563270 34 H 3.021477 2.588092 4.470584 2.445988 2.848040 35 H 6.255882 2.677681 4.492536 6.023237 6.394735 36 H 3.736154 5.610528 3.078924 3.329037 4.064697 37 H 2.446090 6.671961 8.121902 5.281449 6.152275 38 H 4.435974 8.097977 9.415707 7.231898 8.163727 39 H 6.781258 9.945406 11.136432 9.495870 10.454260 40 H 7.123350 9.275108 8.969576 9.025117 9.977521 41 H 4.914456 7.234703 6.692234 6.572839 7.515214 42 H 5.277481 6.488758 2.223845 3.351402 3.508835 43 H 4.675118 6.978205 3.801615 2.605729 2.691915 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205886 6.633334 6.149488 0.000000 10 N 15.708915 14.235969 13.659728 7.611354 0.000000 11 C 1.352960 1.319441 2.091047 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206058 14.606481 13 C 3.609248 2.432410 1.453181 4.884061 12.306701 14 C 4.483714 2.896930 2.443663 3.775376 11.367022 15 C 4.978709 3.819134 3.322575 3.615657 10.989496 16 C 5.603219 4.324012 4.244564 4.046856 11.163264 17 C 6.212272 5.294719 5.184987 4.846548 11.415150 18 C 6.498135 5.967625 5.559056 5.113894 11.273795 19 C 5.737203 5.444152 4.775520 5.062384 11.470347 20 C 4.826494 4.347768 3.566395 4.539211 11.488860 21 C 5.803505 4.364689 3.775942 2.407843 9.942344 22 C 7.095599 5.405851 5.046440 1.298653 8.870162 23 C 9.185332 7.243983 7.167336 2.302057 7.769844 24 C 9.314508 7.569921 7.250392 1.377245 6.861855 25 C 10.647109 8.982377 8.576083 2.457541 5.387463 26 C 11.821639 10.041735 9.746744 3.742254 4.826925 27 C 13.057455 11.341452 10.977530 4.877228 3.506011 28 C 13.241552 11.693429 11.178502 5.071668 2.591397 29 C 12.211897 10.805457 10.181040 4.217660 3.507820 30 C 10.884088 9.434168 8.843586 2.833515 4.829292 31 C 14.601730 13.098209 12.546179 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598945 16.208666 33 H 2.146982 3.227234 2.130130 7.349041 14.522965 34 H 5.892784 4.291804 4.494393 4.141976 11.258971 35 H 7.542661 7.051176 6.639944 5.535659 11.013561 36 H 6.064797 4.910199 4.056505 2.556920 9.689385 37 H 10.036768 8.013096 8.054162 3.344692 7.737967 38 H 11.858795 9.955403 9.802876 4.102064 5.627721 39 H 13.965208 12.178878 11.884072 5.842889 3.486027 40 H 12.533820 11.280692 10.550631 4.846734 3.489227 41 H 10.109256 8.807017 8.109487 2.452352 5.647423 42 H 3.933100 3.308151 2.067124 4.951242 12.111550 43 H 4.152061 2.772493 2.082460 5.053936 12.336926 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480938 2.540596 0.000000 14 C 4.074972 3.610964 1.516145 0.000000 15 C 4.744119 4.148331 2.689486 1.559411 0.000000 16 C 5.148374 5.061388 3.900197 2.590412 1.483027 17 C 5.898652 5.761697 4.990705 3.821323 2.454547 18 C 6.479608 5.908850 5.304312 4.364642 2.818377 19 C 5.932097 4.986527 4.493242 3.867051 2.425010 20 C 4.977445 3.930427 3.169659 2.667489 1.472954 21 C 5.512546 4.808302 2.595595 1.470846 1.576710 22 C 6.628150 6.181004 3.869494 2.619200 2.688718 23 C 8.499796 8.397639 6.063995 4.791332 4.901584 24 C 8.811846 8.385933 6.018481 4.834575 4.749229 25 C 10.215348 9.658324 7.290817 6.185000 5.984874 26 C 11.294865 10.883498 8.486375 7.339917 7.198776 27 C 12.588242 12.073662 9.681886 8.584751 8.372973 28 C 12.909457 12.179314 9.844649 8.843417 8.523543 29 C 11.984572 11.104849 8.841265 7.917961 7.532606 30 C 10.620209 9.802128 7.517144 6.550546 6.205270 31 C 14.306909 13.515011 11.200014 10.235881 9.880299 32 H 1.080490 3.134472 4.463575 4.897945 5.530117 33 H 3.148471 1.079844 2.882884 4.049564 4.422098 34 H 5.199250 5.469898 4.173250 2.767723 2.221494 35 H 7.546469 6.960245 6.336213 5.359805 3.803002 36 H 5.990074 4.919448 2.755286 2.180298 2.208190 37 H 9.263036 9.314745 7.004032 5.731559 5.879562 38 H 11.217594 11.002640 8.605294 7.405459 7.369522 39 H 13.435921 13.014560 10.605650 9.483116 9.308601 40 H 12.417390 11.380498 9.210890 8.390243 7.932153 41 H 9.948689 8.986645 6.786946 5.913921 5.502118 42 H 4.146700 2.668391 1.085569 2.172792 2.893175 43 H 3.889208 3.185362 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351917 1.328591 0.000000 21 C 2.641266 3.735092 4.062466 3.636593 2.647860 22 C 3.126234 4.172567 4.688769 4.610250 3.885673 23 C 4.788630 5.656899 6.389665 6.669599 6.161579 24 C 4.880492 5.632721 6.062400 6.221647 5.788342 25 C 6.132383 6.712371 6.954211 7.133680 6.846954 26 C 7.190451 7.746785 8.098699 8.398000 8.142809 27 C 8.396746 8.852416 9.070941 9.366362 9.200264 28 C 8.689659 9.057709 9.053317 9.246451 9.153792 29 C 7.843630 8.196857 8.050538 8.119724 8.027947 30 C 6.538155 6.990891 6.941517 6.986757 6.796235 31 C 10.051261 10.348493 10.260584 10.456180 10.431033 32 H 5.705326 6.392927 7.101141 6.700039 5.841404 33 H 5.500806 6.100560 5.994869 4.900439 3.901600 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158320 3.323915 36 H 3.480395 4.387888 4.377974 3.701234 2.720764 37 H 5.620431 6.437494 7.258116 7.640158 7.172855 38 H 7.230362 7.850352 8.384992 8.760456 8.453168 39 H 9.249836 9.700184 9.989638 10.349465 10.190795 40 H 8.343178 8.616546 8.292734 8.270817 8.245844 41 H 5.999414 6.438372 6.245452 6.145760 5.942115 42 H 4.296112 5.227122 5.242666 4.226866 2.929773 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345756 7.349117 9.047513 9.483568 10.918473 33 H 5.014580 6.460593 8.787340 8.611700 9.788216 34 H 2.965311 3.098457 4.346623 4.736668 6.078028 35 H 4.883920 5.320162 6.782431 6.368722 7.078853 36 H 1.084839 2.122476 4.471962 3.900316 4.928371 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141894 42 H 2.762175 4.151189 6.480615 6.206922 7.346851 43 H 3.051763 4.063339 6.029627 6.067317 7.332110 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654238 12.787010 11.411513 33 H 11.074274 12.194219 12.177229 11.026473 9.779213 34 H 6.994294 8.272502 8.735474 8.028419 6.704159 35 H 8.162309 9.020961 8.932657 7.958613 6.975290 36 H 6.258316 7.315369 7.290568 6.190839 4.903156 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730524 9.738340 8.632252 7.368993 43 H 8.453559 9.654843 9.879120 8.944863 7.635923 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464237 4.163290 0.000000 34 H 10.127830 5.620317 6.061182 0.000000 35 H 10.054849 8.139781 6.990159 4.186910 0.000000 36 H 8.604312 6.918883 4.896930 3.974028 5.129431 37 H 6.632313 9.730602 9.760264 5.052147 7.595451 38 H 4.580447 11.775511 11.294097 6.874539 8.503378 39 H 2.671845 14.059700 13.176117 9.046122 9.917065 40 H 2.673134 13.268590 11.201505 8.646725 8.143433 41 H 4.596565 10.791817 8.889473 6.311244 6.326801 42 H 11.039592 5.196826 2.577235 4.782186 6.219360 43 H 11.231963 4.791821 3.555699 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319425 4.699713 2.453090 0.000000 40 H 6.500086 6.336047 4.949236 4.294403 0.000000 41 H 4.083755 4.785588 4.287525 4.948721 2.478522 42 H 2.503741 7.484759 8.875024 10.707090 8.879320 43 H 3.185549 6.905732 8.517531 10.538170 9.360316 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982811 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186521 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991895775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000050 -0.000035 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3053 2910. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000736 -0.000000021 -0.000000188 2 9 0.000000656 0.000001646 -0.000000206 3 9 0.000001144 -0.000000283 0.000000373 4 8 -0.000000484 -0.000000214 -0.000000352 5 1 -0.000000499 -0.000000166 -0.000000014 6 7 0.000000214 -0.000000458 0.000000609 7 7 0.000000005 -0.000000538 -0.000000223 8 7 0.000000328 -0.000000241 0.000000833 9 7 0.000000043 -0.000000122 0.000000051 10 7 -0.000000246 0.000000218 0.000000575 11 6 0.000000018 -0.000000582 -0.000000072 12 6 0.000000498 -0.000000595 -0.000000219 13 6 0.000000141 -0.000000649 -0.000000016 14 6 -0.000000329 -0.000000264 0.000000199 15 6 0.000000669 0.000000523 -0.000000061 16 6 0.000000372 0.000000614 0.000000036 17 6 -0.000000177 0.000000476 -0.000000280 18 6 0.000001412 0.000001463 0.000000074 19 6 0.000001714 0.000000056 0.000000314 20 6 0.000000068 0.000000255 0.000000107 21 6 0.000000095 -0.000000195 0.000000095 22 6 -0.000000373 0.000000054 -0.000000093 23 6 -0.000001043 0.000000239 -0.000000513 24 6 -0.000000520 -0.000000035 -0.000000066 25 6 -0.000000443 -0.000000047 -0.000000172 26 6 -0.000000777 0.000000185 -0.000000288 27 6 -0.000000665 0.000000301 -0.000000119 28 6 -0.000000287 0.000000056 0.000000091 29 6 -0.000000008 -0.000000143 0.000000136 30 6 -0.000000032 -0.000000035 0.000000098 31 6 -0.000000018 -0.000000319 -0.000001021 32 1 -0.000000179 -0.000000199 0.000000003 33 1 0.000000829 -0.000000818 0.000000591 34 1 -0.000000226 0.000000622 -0.000000252 35 1 0.000001003 0.000001210 0.000000081 36 1 0.000000260 -0.000000502 0.000000257 37 1 -0.000001250 0.000000373 -0.000000405 38 1 -0.000001079 0.000000278 -0.000000393 39 1 -0.000000914 0.000000271 -0.000000385 40 1 0.000000378 -0.000000261 0.000000145 41 1 0.000000238 -0.000000211 0.000000089 42 1 0.000000454 -0.000000868 0.000000392 43 1 -0.000000253 -0.000001072 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000128 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 DE= 1.55D-11 DEPred=-7.37D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00265 0.00346 0.00614 0.01074 Eigenvalues --- 0.01289 0.01535 0.01592 0.01627 0.01820 Eigenvalues --- 0.01901 0.01913 0.02011 0.02099 0.02120 Eigenvalues --- 0.02128 0.02170 0.02175 0.02201 0.02216 Eigenvalues --- 0.02225 0.02234 0.02251 0.02321 0.02400 Eigenvalues --- 0.02520 0.02552 0.02596 0.02620 0.02773 Eigenvalues --- 0.02917 0.03867 0.04702 0.05185 0.05736 Eigenvalues --- 0.05880 0.05907 0.06566 0.06800 0.07486 Eigenvalues --- 0.08406 0.08532 0.09262 0.10400 0.12077 Eigenvalues --- 0.13064 0.14450 0.15567 0.15855 0.15992 Eigenvalues --- 0.16001 0.16005 0.16009 0.16046 0.16116 Eigenvalues --- 0.16583 0.17764 0.18987 0.19872 0.20999 Eigenvalues --- 0.21871 0.22445 0.22762 0.22912 0.23843 Eigenvalues --- 0.23896 0.24298 0.24383 0.24593 0.24998 Eigenvalues --- 0.25192 0.25888 0.26199 0.26975 0.28052 Eigenvalues --- 0.29147 0.29696 0.30767 0.31832 0.32635 Eigenvalues --- 0.33165 0.34146 0.34378 0.35034 0.35098 Eigenvalues --- 0.35324 0.35372 0.35414 0.35470 0.35501 Eigenvalues --- 0.35537 0.35653 0.35729 0.35775 0.35902 Eigenvalues --- 0.36018 0.36392 0.36637 0.41139 0.41377 Eigenvalues --- 0.42715 0.42838 0.44866 0.46083 0.46356 Eigenvalues --- 0.46901 0.48491 0.48781 0.48989 0.50043 Eigenvalues --- 0.50258 0.51481 0.51837 0.52668 0.53408 Eigenvalues --- 0.54607 0.56309 0.56794 0.59175 0.60163 Eigenvalues --- 0.64853 0.68079 1.31876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.88526968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45906 0.54094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 -0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.794922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683740 5.295349 7.292377 2 9 0 -1.137255 7.903317 3.757334 3 9 0 3.818467 9.714439 3.897128 4 8 0 3.133853 5.686786 4.876758 5 1 0 3.390443 5.429201 3.965274 6 7 0 5.357696 7.367961 0.980743 7 7 0 4.538683 5.974585 2.543790 8 7 0 5.011179 7.105337 3.122093 9 7 0 2.005101 7.550183 8.468287 10 7 0 -0.404175 9.354710 15.459122 11 6 0 4.766612 6.183685 1.261118 12 6 0 5.489151 7.921420 2.171407 13 6 0 4.924871 7.275087 4.562741 14 6 0 3.516368 7.001177 5.052424 15 6 0 2.372903 8.051392 4.906470 16 6 0 1.033187 7.531624 4.539905 17 6 0 0.076983 8.365175 4.097093 18 6 0 0.271870 9.797763 4.214306 19 6 0 1.548591 10.216233 4.189079 20 6 0 2.585786 9.405067 4.366253 21 6 0 3.014536 7.630051 6.283712 22 6 0 2.263958 6.939206 7.351953 23 6 0 1.049613 5.495465 8.874048 24 6 0 1.314159 6.747658 9.348830 25 6 0 0.937957 7.291314 10.666854 26 6 0 0.268698 6.511992 11.616545 27 6 0 -0.078711 7.037697 12.848062 28 6 0 0.241590 8.363916 13.153335 29 6 0 0.910765 9.151749 12.213427 30 6 0 1.253378 8.616123 10.983737 31 6 0 -0.115856 8.912704 14.429322 32 1 0 4.496770 5.456322 0.509062 33 1 0 5.909617 8.892033 2.388622 34 1 0 0.829905 6.474763 4.644878 35 1 0 -0.578227 10.415045 4.498060 36 1 0 3.615488 8.436266 6.690836 37 1 0 0.527451 4.685073 9.359722 38 1 0 0.014846 5.481088 11.398246 39 1 0 -0.596945 6.426346 13.577660 40 1 0 1.158750 10.179908 12.450631 41 1 0 1.771581 9.219657 10.249397 42 1 0 5.255227 8.280346 4.805184 43 1 0 5.586396 6.550787 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163772 4.307101 0.981322 0.000000 6 N 7.591469 7.083816 4.047281 4.790696 4.066486 7 N 5.582216 6.116288 4.041874 2.738452 1.906965 8 N 5.633753 6.232459 2.971642 2.935216 2.479349 9 N 2.563262 5.673816 5.372875 4.200643 5.166707 10 N 9.355936 11.814220 12.314212 11.745541 12.724673 11 C 6.831495 6.636556 4.507078 3.998208 3.126588 12 C 6.899401 6.813570 2.997368 4.226102 3.719367 13 C 4.677093 6.147579 2.760002 2.414343 2.473607 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965995 16 C 3.605585 2.336963 3.596613 2.815971 3.210457 17 C 4.713315 1.342805 3.982361 4.138368 4.429033 18 C 5.633793 2.404866 3.561727 5.052714 5.373253 19 C 5.819263 3.570680 2.342941 4.847870 5.134022 20 C 5.125004 4.060428 1.354730 3.792968 4.076245 21 C 2.870410 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041731 4.696194 2.907209 3.875394 23 C 1.715764 6.063078 7.087738 4.512093 5.438744 24 C 2.544561 6.213679 6.692862 4.943295 5.918780 25 C 3.990885 7.240340 7.745841 6.397005 7.375183 26 C 4.709670 8.104301 9.079974 7.369858 8.334247 27 C 6.083392 9.192995 10.122854 8.699840 9.670895 28 C 6.771022 9.507797 10.014756 9.167002 10.146344 29 C 6.299686 8.789680 8.827920 8.412775 9.382867 30 C 4.983863 7.644876 7.616167 7.029395 7.998896 31 C 8.201207 10.768169 11.271592 10.593329 11.572607 32 H 7.345230 6.948474 5.483671 4.581204 3.629063 33 H 7.405469 7.246332 2.706446 4.916228 4.563253 34 H 3.021473 2.588092 4.470586 2.445987 2.848055 35 H 6.255876 2.677679 4.492537 6.023237 6.394751 36 H 3.736156 5.610529 3.078917 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281451 6.152277 38 H 4.435974 8.098028 9.415708 7.231895 8.163725 39 H 6.781258 9.945461 11.136432 9.495867 10.454259 40 H 7.123350 9.275124 8.969569 9.025116 9.977522 41 H 4.914456 7.234706 6.692225 6.572839 7.515216 42 H 5.277485 6.488757 2.223840 3.351403 3.508831 43 H 4.675123 6.978205 3.801614 2.605730 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633340 6.149486 0.000000 10 N 15.708908 14.235972 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206047 14.606471 13 C 3.609249 2.432408 1.453180 4.884057 12.306693 14 C 4.483704 2.896940 2.443663 3.775375 11.367020 15 C 4.978695 3.819161 3.322577 3.615664 10.989507 16 C 5.603195 4.324043 4.244565 4.046868 11.163286 17 C 6.212246 5.294756 5.184988 4.846564 11.415183 18 C 6.498115 5.967664 5.559059 5.113908 11.273829 19 C 5.737191 5.444190 4.775526 5.062395 11.470370 20 C 4.826486 4.347803 3.566403 4.539215 11.488870 21 C 5.803496 4.364700 3.775942 2.407843 9.942343 22 C 7.095588 5.405858 5.046439 1.298653 8.870162 23 C 9.185319 7.243986 7.167334 2.302057 7.769844 24 C 9.314497 7.569925 7.250390 1.377245 6.861855 25 C 10.647099 8.982381 8.576080 2.457541 5.387463 26 C 11.821627 10.041736 9.746738 3.742254 4.826925 27 C 13.057445 11.341453 10.977524 4.877228 3.506010 28 C 13.241543 11.693432 11.178498 5.071668 2.591397 29 C 12.211891 10.805463 10.181039 4.217660 3.507820 30 C 10.884081 9.434175 8.843585 2.833515 4.829293 31 C 14.601722 13.098212 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146983 3.227234 2.130130 7.349022 14.522948 34 H 5.892757 4.291828 4.494391 4.141988 11.258993 35 H 7.542640 7.051215 6.639948 5.535677 11.013605 36 H 6.064793 4.910208 4.056507 2.556916 9.689380 37 H 10.036755 8.013098 8.054161 3.344691 7.737966 38 H 11.858781 9.955401 9.802868 4.102064 5.627721 39 H 13.965197 12.178877 11.884064 5.842889 3.486026 40 H 12.533815 11.280700 10.550631 4.846734 3.489228 41 H 10.109251 8.807027 8.109489 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111543 43 H 4.152067 2.772475 2.082458 5.053927 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744130 4.148308 2.689487 1.559411 0.000000 16 C 5.148383 5.061357 3.900196 2.590412 1.483026 17 C 5.898667 5.761661 4.990705 3.821323 2.454547 18 C 6.479629 5.908817 5.304311 4.364642 2.818376 19 C 5.932121 4.986500 4.493243 3.867052 2.425011 20 C 4.977467 3.930405 3.169660 2.667489 1.472953 21 C 5.512549 4.808291 2.595596 1.470846 1.576710 22 C 6.628150 6.180993 3.869493 2.619200 2.688720 23 C 8.499790 8.397627 6.063996 4.791332 4.901585 24 C 8.811844 8.385921 6.018478 4.834574 4.749234 25 C 10.215347 9.658313 7.290812 6.184999 5.984882 26 C 11.294861 10.883485 8.486366 7.339915 7.198787 27 C 12.588240 12.073650 9.681876 8.584748 8.372985 28 C 12.909456 12.179304 9.844642 8.843415 8.523553 29 C 11.984575 11.104840 8.841261 7.917960 7.532612 30 C 10.620212 9.802119 7.517142 6.550546 6.205274 31 C 14.306909 13.515000 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897949 5.530135 33 H 3.148471 1.079844 2.882886 4.049545 4.422056 34 H 5.199252 5.469867 4.173249 2.767722 2.221494 35 H 7.546489 6.960212 6.336214 5.359805 3.803002 36 H 5.990079 4.919442 2.755287 2.180298 2.208190 37 H 9.263029 9.314734 7.004034 5.731560 5.879562 38 H 11.217588 11.002626 8.605283 7.405456 7.369535 39 H 13.435916 13.014546 10.605639 9.483113 9.308615 40 H 12.417394 11.380491 9.210888 8.390242 7.932157 41 H 9.948694 8.986638 6.786947 5.913922 5.502118 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126239 4.172572 4.688773 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161577 24 C 4.880503 5.632735 6.062412 6.221656 5.788345 25 C 6.132399 6.712392 6.954231 7.133694 6.846960 26 C 7.190475 7.746819 8.098731 8.398022 8.142820 27 C 8.396770 8.852452 9.070976 9.366386 9.200275 28 C 8.689678 9.057738 9.053346 9.246470 9.153800 29 C 7.843642 8.196875 8.050556 8.119735 8.027951 30 C 6.538164 6.990904 6.941529 6.986764 6.796237 31 C 10.051281 10.348523 10.260615 10.456201 10.431042 32 H 5.705347 6.392957 7.101178 6.700077 5.841436 33 H 5.500754 6.100497 5.994803 4.900377 3.901549 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720762 37 H 5.620432 6.437495 7.258115 7.640157 7.172853 38 H 7.230390 7.850391 8.385030 8.760482 8.453180 39 H 9.249864 9.700227 9.989679 10.349494 10.190808 40 H 8.343186 8.616558 8.292746 8.270824 8.245846 41 H 5.999415 6.438373 6.245451 6.145758 5.942111 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345762 7.349119 9.047509 9.483568 10.918474 33 H 5.014560 6.460574 8.787324 8.611683 9.788198 34 H 2.965313 3.098462 4.346628 4.736680 6.078044 35 H 4.883922 5.320167 6.782433 6.368738 7.078879 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067309 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074255 12.194200 12.177211 11.026457 9.779197 34 H 6.994318 8.272527 8.735494 8.028432 6.704169 35 H 8.162349 9.021005 8.932694 7.958636 6.975307 36 H 6.258310 7.315363 7.290564 6.190836 4.903154 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730516 9.738334 8.632250 7.368992 43 H 8.453541 9.654823 9.879104 8.944853 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127851 5.620329 6.061135 0.000000 35 H 10.054889 8.139817 6.990094 4.186910 0.000000 36 H 8.604307 6.918890 4.896916 3.974029 5.129432 37 H 6.632312 9.730596 9.760248 5.052150 7.595450 38 H 4.580447 11.775507 11.294077 6.874568 8.503424 39 H 2.671844 14.059699 13.176097 9.046151 9.917117 40 H 2.673134 13.268599 11.201490 8.646734 8.143449 41 H 4.596565 10.791824 8.889458 6.311246 6.326802 42 H 11.039585 5.196829 2.577239 4.782186 6.219360 43 H 11.231946 4.791808 3.555722 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949236 4.294403 0.000000 41 H 4.083755 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875015 10.707080 8.879319 43 H 3.185548 6.905733 8.517509 10.538147 9.360309 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982810 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987439478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000042 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2414 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000814 0.000000161 -0.000000272 2 9 0.000000434 0.000001503 -0.000000237 3 9 0.000001149 -0.000000218 0.000000303 4 8 -0.000000474 -0.000000086 -0.000000027 5 1 -0.000000496 -0.000000131 -0.000000206 6 7 0.000000532 -0.000000472 0.000000362 7 7 -0.000000317 -0.000000347 0.000000092 8 7 0.000000181 -0.000000574 0.000000035 9 7 -0.000000180 -0.000000111 -0.000000089 10 7 -0.000000135 0.000000022 -0.000000054 11 6 -0.000000000 -0.000000318 0.000000051 12 6 0.000000572 -0.000000688 0.000000342 13 6 0.000000098 -0.000000749 0.000000248 14 6 -0.000000066 -0.000000340 0.000000101 15 6 0.000000338 0.000000009 0.000000153 16 6 0.000000056 0.000000669 -0.000000188 17 6 0.000000651 0.000001134 -0.000000079 18 6 0.000000945 0.000000852 0.000000098 19 6 0.000000876 0.000000575 0.000000210 20 6 0.000000901 0.000000069 0.000000281 21 6 0.000000081 -0.000000218 0.000000027 22 6 -0.000000274 -0.000000075 -0.000000028 23 6 -0.000000897 0.000000148 -0.000000283 24 6 -0.000000502 0.000000041 -0.000000204 25 6 -0.000000425 0.000000035 -0.000000148 26 6 -0.000000836 0.000000163 -0.000000214 27 6 -0.000000713 0.000000191 -0.000000282 28 6 -0.000000273 0.000000053 -0.000000073 29 6 0.000000074 -0.000000176 0.000000066 30 6 0.000000035 -0.000000044 0.000000052 31 6 -0.000000187 -0.000000026 -0.000000087 32 1 -0.000000215 -0.000000155 -0.000000033 33 1 0.000000866 -0.000000903 0.000000440 34 1 -0.000000179 0.000000736 -0.000000220 35 1 0.000001290 0.000001173 0.000000023 36 1 0.000000319 -0.000000494 0.000000217 37 1 -0.000001228 0.000000322 -0.000000444 38 1 -0.000001143 0.000000285 -0.000000421 39 1 -0.000001006 0.000000277 -0.000000379 40 1 0.000000435 -0.000000226 0.000000180 41 1 0.000000289 -0.000000224 0.000000144 42 1 0.000000437 -0.000000849 0.000000338 43 1 -0.000000198 -0.000000993 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000486 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 0.000000047 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= 7.28D-12 DEPred=-4.79D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00194 0.00255 0.00702 0.01092 Eigenvalues --- 0.01243 0.01506 0.01619 0.01634 0.01819 Eigenvalues --- 0.01909 0.01910 0.02004 0.02090 0.02118 Eigenvalues --- 0.02125 0.02170 0.02178 0.02211 0.02218 Eigenvalues --- 0.02233 0.02247 0.02270 0.02334 0.02415 Eigenvalues --- 0.02519 0.02552 0.02604 0.02609 0.02762 Eigenvalues --- 0.02899 0.03922 0.04728 0.05333 0.05732 Eigenvalues --- 0.05853 0.05871 0.06618 0.06801 0.07482 Eigenvalues --- 0.08534 0.08583 0.09258 0.10369 0.12007 Eigenvalues --- 0.13101 0.14405 0.15712 0.15866 0.15992 Eigenvalues --- 0.16001 0.16005 0.16010 0.16043 0.16115 Eigenvalues --- 0.16630 0.17785 0.18936 0.19888 0.21033 Eigenvalues --- 0.21958 0.22497 0.22823 0.22922 0.23836 Eigenvalues --- 0.23897 0.24336 0.24387 0.24588 0.24999 Eigenvalues --- 0.25217 0.25904 0.26106 0.27070 0.28194 Eigenvalues --- 0.29133 0.29777 0.30922 0.31829 0.32584 Eigenvalues --- 0.33197 0.34217 0.34381 0.35047 0.35092 Eigenvalues --- 0.35328 0.35374 0.35421 0.35469 0.35500 Eigenvalues --- 0.35537 0.35636 0.35725 0.35786 0.35904 Eigenvalues --- 0.36022 0.36400 0.36746 0.41062 0.41951 Eigenvalues --- 0.42748 0.43401 0.44857 0.46086 0.46364 Eigenvalues --- 0.46937 0.48481 0.48688 0.49241 0.50031 Eigenvalues --- 0.50492 0.51610 0.51865 0.52656 0.53765 Eigenvalues --- 0.54789 0.56267 0.57437 0.59133 0.60533 Eigenvalues --- 0.64850 0.68037 1.31345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.25307654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73952 0.26048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00043 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.088348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295343 7.292382 2 9 0 -1.137258 7.903320 3.757349 3 9 0 3.818467 9.714434 3.897121 4 8 0 3.133852 5.686784 4.876757 5 1 0 3.390431 5.429203 3.965268 6 7 0 5.357708 7.367962 0.980741 7 7 0 4.538660 5.974597 2.543780 8 7 0 5.011176 7.105337 3.122088 9 7 0 2.005103 7.550182 8.468287 10 7 0 -0.404191 9.354717 15.459113 11 6 0 4.766598 6.183697 1.261109 12 6 0 5.489169 7.921414 2.171408 13 6 0 4.924871 7.275083 4.562738 14 6 0 3.516368 7.001174 5.052423 15 6 0 2.372905 8.051391 4.906474 16 6 0 1.033187 7.531624 4.539913 17 6 0 0.076983 8.365176 4.097104 18 6 0 0.271871 9.797764 4.214316 19 6 0 1.548593 10.216231 4.189085 20 6 0 2.585788 9.405065 4.366254 21 6 0 3.014541 7.630048 6.283713 22 6 0 2.263963 6.939203 7.351955 23 6 0 1.049625 5.495460 8.874053 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268704 6.511990 11.616547 27 6 0 -0.078710 7.037698 12.848062 28 6 0 0.241583 8.363919 13.153331 29 6 0 0.910753 9.151754 12.213420 30 6 0 1.253370 8.616126 10.983732 31 6 0 -0.115868 8.912709 14.429316 32 1 0 4.496744 5.456343 0.509050 33 1 0 5.909655 8.892017 2.388628 34 1 0 0.829903 6.474763 4.644888 35 1 0 -0.578223 10.415047 4.498074 36 1 0 3.615496 8.436261 6.690836 37 1 0 0.527467 4.685067 9.359729 38 1 0 0.014859 5.481084 11.398251 39 1 0 -0.596940 6.426345 13.577662 40 1 0 1.158731 10.179915 12.450621 41 1 0 1.771570 9.219661 10.249391 42 1 0 5.255228 8.280341 4.805182 43 1 0 5.586396 6.550782 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967677 5.278151 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163763 4.307094 0.981322 0.000000 6 N 7.591476 7.083836 4.047279 4.790703 4.066493 7 N 5.582213 6.116270 4.041855 2.738449 1.906964 8 N 5.633753 6.232460 2.971635 2.935217 2.479353 9 N 2.563262 5.673806 5.372879 4.200644 5.166707 10 N 9.355935 11.814196 12.314216 11.745542 12.724673 11 C 6.831498 6.636553 4.507063 3.998211 3.126591 12 C 6.899407 6.813594 2.997374 4.226110 3.719375 13 C 4.677090 6.147579 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965990 16 C 3.605590 2.336963 3.596613 2.815971 3.210450 17 C 4.713320 1.342805 3.982360 4.138369 4.429024 18 C 5.633800 2.404866 3.561727 5.052715 5.373245 19 C 5.819267 3.570679 2.342941 4.847869 5.134014 20 C 5.125008 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696197 2.907209 3.875394 23 C 1.715764 6.063077 7.087742 4.512093 5.438744 24 C 2.544561 6.213671 6.692866 4.943295 5.918780 25 C 3.990885 7.240326 7.745846 6.397006 7.375183 26 C 4.709670 8.104290 9.079978 7.369858 8.334247 27 C 6.083391 9.192980 10.122858 8.699840 9.670895 28 C 6.771021 9.507777 10.014760 9.167003 10.146344 29 C 6.299686 8.789657 8.827924 8.412777 9.382867 30 C 4.983863 7.644855 7.616171 7.029396 7.998897 31 C 8.201207 10.768146 11.271596 10.593330 11.572607 32 H 7.345233 6.948462 5.483651 4.581206 3.629065 33 H 7.405478 7.246371 2.706471 4.916237 4.563262 34 H 3.021477 2.588092 4.470585 2.445988 2.848048 35 H 6.255883 2.677680 4.492537 6.023237 6.394743 36 H 3.736154 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671965 8.121903 5.281450 6.152277 38 H 4.435974 8.098023 9.415712 7.231895 8.163725 39 H 6.781258 9.945448 11.136437 9.495868 10.454259 40 H 7.123350 9.275097 8.969573 9.025118 9.977523 41 H 4.914456 7.234683 6.692229 6.572840 7.515217 42 H 5.277481 6.488757 2.223844 3.351403 3.508833 43 H 4.675118 6.978205 3.801615 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149487 0.000000 10 N 15.708913 14.235970 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606477 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483710 2.896934 2.443663 3.775375 11.367021 15 C 4.978705 3.819148 3.322577 3.615660 10.989501 16 C 5.603211 4.324028 4.244566 4.046861 11.163273 17 C 6.212263 5.294738 5.184989 4.846556 11.415164 18 C 6.498129 5.967645 5.559059 5.113901 11.273811 19 C 5.737200 5.444170 4.775523 5.062390 11.470358 20 C 4.826492 4.347785 3.566399 4.539213 11.488866 21 C 5.803501 4.364694 3.775942 2.407843 9.942344 22 C 7.095594 5.405854 5.046439 1.298653 8.870162 23 C 9.185326 7.243983 7.167335 2.302057 7.769844 24 C 9.314503 7.569922 7.250391 1.377245 6.861855 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041734 9.746739 3.742254 4.826925 27 C 13.057450 11.341451 10.977526 4.877227 3.506010 28 C 13.241548 11.693430 11.178500 5.071668 2.591397 29 C 12.211896 10.805460 10.181041 4.217660 3.507820 30 C 10.884086 9.434172 8.843587 2.833515 4.829292 31 C 14.601727 13.098209 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349034 14.522959 34 H 5.892774 4.291817 4.494394 4.141980 11.258979 35 H 7.542655 7.051196 6.639947 5.535668 11.013581 36 H 6.064796 4.910203 4.056506 2.556918 9.689383 37 H 10.036762 8.013096 8.054161 3.344692 7.737966 38 H 11.858788 9.955400 9.802869 4.102064 5.627721 39 H 13.965203 12.178876 11.884065 5.842889 3.486026 40 H 12.533820 11.280697 10.550634 4.846734 3.489227 41 H 10.109255 8.807024 8.109492 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152063 2.772485 2.082459 5.053930 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744126 4.148323 2.689486 1.559411 0.000000 16 C 5.148381 5.061376 3.900197 2.590412 1.483027 17 C 5.898662 5.761683 4.990705 3.821323 2.454547 18 C 6.479621 5.908838 5.304312 4.364642 2.818377 19 C 5.932110 4.986517 4.493242 3.867051 2.425010 20 C 4.977457 3.930419 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063994 4.791332 4.901585 24 C 8.811845 8.385928 6.018478 4.834574 4.749232 25 C 10.215348 9.658320 7.290814 6.184999 5.984878 26 C 11.294863 10.883491 8.486367 7.339915 7.198784 27 C 12.588241 12.073656 9.681878 8.584749 8.372981 28 C 12.909457 12.179310 9.844645 8.843416 8.523547 29 C 11.984574 11.104848 8.841265 7.917961 7.532606 30 C 10.620211 9.802126 7.517146 6.550547 6.205268 31 C 14.306909 13.515007 11.200010 10.235879 9.880302 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049556 4.422081 34 H 5.199254 5.469886 4.173250 2.767722 2.221494 35 H 7.546482 6.960232 6.336214 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004032 5.731559 5.879563 38 H 11.217590 11.002632 8.605282 7.405456 7.369533 39 H 13.435918 13.014553 10.605640 9.483113 9.308612 40 H 12.417393 11.380498 9.210894 8.390244 7.932149 41 H 9.948693 8.986646 6.786952 5.913923 5.502111 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889204 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172570 4.688772 4.610251 3.885674 23 C 4.788633 5.656902 6.389669 6.669601 6.161580 24 C 4.880497 5.632729 6.062407 6.221653 5.788345 25 C 6.132391 6.712382 6.954222 7.133688 6.846959 26 C 7.190468 7.746811 8.098724 8.398018 8.142819 27 C 8.396762 8.852441 9.070967 9.366380 9.200274 28 C 8.689667 9.057723 9.053331 9.246461 9.153797 29 C 7.843629 8.196857 8.050538 8.119723 8.027946 30 C 6.538152 6.990888 6.941513 6.986754 6.796233 31 C 10.051269 10.348506 10.260598 10.456191 10.431038 32 H 5.705338 6.392944 7.101162 6.700059 5.841420 33 H 5.500785 6.100534 5.994841 4.900413 3.901578 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620433 6.437496 7.258118 7.640160 7.172856 38 H 7.230387 7.850388 8.385028 8.760481 8.453182 39 H 9.249857 9.700217 9.989672 10.349489 10.190808 40 H 8.343171 8.616537 8.292724 8.270810 8.245840 41 H 5.999401 6.438354 6.245432 6.145745 5.942106 42 H 4.296112 5.227121 5.242666 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014572 6.460585 8.787333 8.611693 9.788209 34 H 2.965311 3.098459 4.346625 4.736673 6.078034 35 H 4.883921 5.320165 6.782435 6.368732 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762175 4.151189 6.480615 6.206921 7.346849 43 H 3.051762 4.063337 6.029624 6.067311 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074265 12.194210 12.177223 11.026469 9.779209 34 H 6.994310 8.272517 8.735482 8.028418 6.704156 35 H 8.162340 9.020992 8.932675 7.958613 6.975286 36 H 6.258311 7.315365 7.290567 6.190840 4.903157 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624800 9.730518 9.738337 8.632254 7.368996 43 H 8.453544 9.654827 9.879111 8.944862 7.635923 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127838 5.620325 6.061163 0.000000 35 H 10.054867 8.139801 6.990132 4.186910 0.000000 36 H 8.604310 6.918887 4.896925 3.974028 5.129433 37 H 6.632311 9.730599 9.760257 5.052149 7.595454 38 H 4.580447 11.775509 11.294086 6.874562 8.503421 39 H 2.671844 14.059699 13.176107 9.046142 9.917107 40 H 2.673134 13.268594 11.201503 8.646719 8.143421 41 H 4.596565 10.791820 8.889471 6.311232 6.326778 42 H 11.039588 5.196828 2.577238 4.782186 6.219360 43 H 11.231953 4.791815 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294402 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484759 8.875013 10.707081 8.879325 43 H 3.185547 6.905730 8.517509 10.538150 9.360320 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982820 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988640470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3315 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000888 0.000000095 -0.000000296 2 9 0.000000374 0.000001477 -0.000000272 3 9 0.000001007 -0.000000274 0.000000402 4 8 -0.000000525 -0.000000145 -0.000000164 5 1 -0.000000477 -0.000000110 -0.000000046 6 7 0.000000369 -0.000000408 0.000000194 7 7 0.000000047 -0.000000467 0.000000014 8 7 0.000000160 -0.000000541 0.000000282 9 7 -0.000000136 -0.000000129 0.000000049 10 7 -0.000000098 -0.000000039 -0.000000101 11 6 -0.000000019 -0.000000388 0.000000159 12 6 0.000000425 -0.000000689 0.000000295 13 6 0.000000081 -0.000000743 0.000000155 14 6 -0.000000062 -0.000000158 0.000000055 15 6 0.000000344 0.000000136 -0.000000134 16 6 0.000000245 0.000000646 -0.000000048 17 6 0.000000433 0.000001009 -0.000000102 18 6 0.000001016 0.000000866 0.000000051 19 6 0.000001341 0.000000638 0.000000192 20 6 0.000000757 0.000000022 0.000000299 21 6 0.000000094 -0.000000295 0.000000180 22 6 -0.000000227 -0.000000065 -0.000000075 23 6 -0.000000902 0.000000227 -0.000000358 24 6 -0.000000507 0.000000062 -0.000000128 25 6 -0.000000439 0.000000034 -0.000000139 26 6 -0.000000767 0.000000188 -0.000000390 27 6 -0.000000769 0.000000010 -0.000000286 28 6 -0.000000258 -0.000000039 -0.000000157 29 6 0.000000199 0.000000001 -0.000000070 30 6 0.000000009 -0.000000189 -0.000000019 31 6 -0.000000294 0.000000182 0.000000264 32 1 -0.000000146 -0.000000158 -0.000000022 33 1 0.000000807 -0.000000803 0.000000475 34 1 -0.000000185 0.000000696 -0.000000245 35 1 0.000001162 0.000001234 0.000000062 36 1 0.000000298 -0.000000472 0.000000200 37 1 -0.000001238 0.000000326 -0.000000451 38 1 -0.000001156 0.000000305 -0.000000403 39 1 -0.000001023 0.000000270 -0.000000332 40 1 0.000000443 -0.000000205 0.000000218 41 1 0.000000288 -0.000000213 0.000000151 42 1 0.000000423 -0.000000875 0.000000353 43 1 -0.000000206 -0.000001017 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000485 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 0.000000074 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 DE= -1.41D-11 DEPred=-1.09D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00242 0.00433 0.00668 0.01075 Eigenvalues --- 0.01335 0.01507 0.01609 0.01659 0.01820 Eigenvalues --- 0.01906 0.01912 0.02013 0.02095 0.02118 Eigenvalues --- 0.02128 0.02170 0.02176 0.02211 0.02219 Eigenvalues --- 0.02233 0.02238 0.02251 0.02321 0.02415 Eigenvalues --- 0.02518 0.02553 0.02594 0.02630 0.02761 Eigenvalues --- 0.02976 0.03909 0.04700 0.05207 0.05727 Eigenvalues --- 0.05885 0.05921 0.06652 0.06801 0.07465 Eigenvalues --- 0.08491 0.08525 0.09244 0.10429 0.12236 Eigenvalues --- 0.13218 0.13765 0.15603 0.15833 0.15992 Eigenvalues --- 0.16001 0.16005 0.16010 0.16039 0.16102 Eigenvalues --- 0.16599 0.17819 0.18900 0.19839 0.21021 Eigenvalues --- 0.21944 0.22566 0.22816 0.22875 0.23743 Eigenvalues --- 0.23897 0.24295 0.24360 0.24588 0.24999 Eigenvalues --- 0.25175 0.25796 0.25989 0.27046 0.28130 Eigenvalues --- 0.28832 0.29777 0.30762 0.31821 0.32583 Eigenvalues --- 0.33171 0.34182 0.34365 0.35029 0.35085 Eigenvalues --- 0.35324 0.35374 0.35418 0.35467 0.35496 Eigenvalues --- 0.35537 0.35626 0.35732 0.35782 0.35908 Eigenvalues --- 0.36023 0.36441 0.36717 0.41001 0.41544 Eigenvalues --- 0.42694 0.42789 0.45221 0.46087 0.46364 Eigenvalues --- 0.46873 0.48307 0.48569 0.49171 0.49859 Eigenvalues --- 0.50272 0.51532 0.51895 0.52673 0.53814 Eigenvalues --- 0.54713 0.56242 0.57546 0.59212 0.60547 Eigenvalues --- 0.64841 0.68035 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.10785543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.86798968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009147 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 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -0.00083 D96 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00001 0.00001 3.13861 D100 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00001 0.00001 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000524 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-6.028738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683768 5.295347 7.292388 2 9 0 -1.137267 7.903234 3.757325 3 9 0 3.818420 9.714450 3.897109 4 8 0 3.133881 5.686792 4.876769 5 1 0 3.390478 5.429204 3.965287 6 7 0 5.357695 7.367977 0.980743 7 7 0 4.538714 5.974594 2.543802 8 7 0 5.011184 7.105362 3.122095 9 7 0 2.005097 7.550192 8.468285 10 7 0 -0.404144 9.354707 15.459136 11 6 0 4.766639 6.183689 1.261128 12 6 0 5.489136 7.921449 2.171403 13 6 0 4.924870 7.275123 4.562742 14 6 0 3.516372 7.001191 5.052425 15 6 0 2.372887 8.051384 4.906465 16 6 0 1.033181 7.531588 4.539902 17 6 0 0.076962 8.365118 4.097083 18 6 0 0.271821 9.797710 4.214286 19 6 0 1.548534 10.216203 4.189058 20 6 0 2.585745 9.405060 4.366238 21 6 0 3.014528 7.630064 6.283709 22 6 0 2.263962 6.939213 7.351955 23 6 0 1.049638 5.495462 8.874058 24 6 0 1.314164 6.747663 9.348833 25 6 0 0.937959 7.291319 10.666855 26 6 0 0.268563 6.512045 11.616488 27 6 0 -0.078839 7.037748 12.848008 28 6 0 0.241606 8.363918 13.153342 29 6 0 0.910914 9.151706 12.213490 30 6 0 1.253519 8.616082 10.983797 31 6 0 -0.115832 8.912704 14.429333 32 1 0 4.496814 5.456314 0.509078 33 1 0 5.909580 8.892073 2.388609 34 1 0 0.829919 6.474724 4.644882 35 1 0 -0.578287 10.414979 4.498036 36 1 0 3.615466 8.436292 6.690827 37 1 0 0.527501 4.685060 9.359740 38 1 0 0.014587 5.481183 11.398137 39 1 0 -0.597181 6.426433 13.577560 40 1 0 1.159009 10.179828 12.450741 41 1 0 1.771823 9.219581 10.249500 42 1 0 5.255206 8.280391 4.805176 43 1 0 5.586408 6.550841 5.045181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844516 4.940493 4.201233 0.000000 5 H 3.741708 5.163773 4.307101 0.981322 0.000000 6 N 7.591468 7.083815 4.047282 4.790694 4.066483 7 N 5.582218 6.116294 4.041879 2.738452 1.906965 8 N 5.633754 6.232461 2.971645 2.935215 2.479348 9 N 2.563262 5.673820 5.372877 4.200643 5.166707 10 N 9.355937 11.814255 12.314217 11.745540 12.724672 11 C 6.831496 6.636561 4.507082 3.998208 3.126587 12 C 6.899400 6.813567 2.997366 4.226100 3.719364 13 C 4.677095 6.147579 2.760003 2.414343 2.473606 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709885 3.696438 2.423666 2.484208 2.965997 16 C 3.605581 2.336963 3.596613 2.815970 3.210459 17 C 4.713310 1.342805 3.982361 4.138368 4.429035 18 C 5.633789 2.404867 3.561727 5.052714 5.373255 19 C 5.819258 3.570679 2.342941 4.847869 5.134023 20 C 5.125003 4.060428 1.354729 3.792968 4.076246 21 C 2.870410 4.867714 3.269062 2.402089 3.218727 22 C 1.744267 5.041732 4.696195 2.907209 3.875395 23 C 1.715764 6.063075 7.087738 4.512094 5.438745 24 C 2.544561 6.213680 6.692863 4.943296 5.918782 25 C 3.990885 7.240346 7.745843 6.397005 7.375184 26 C 4.709671 8.104209 9.079962 7.369865 8.334253 27 C 6.083392 9.192924 10.122844 8.699845 9.670900 28 C 6.771022 9.507821 10.014759 9.167002 10.146344 29 C 6.299686 8.789792 8.827937 8.412769 9.382863 30 C 4.983863 7.644992 7.616186 7.029388 7.998892 31 C 8.201208 10.768199 11.271596 10.593329 11.572607 32 H 7.345232 6.948482 5.483675 4.581204 3.629063 33 H 7.405468 7.246326 2.706441 4.916225 4.563250 34 H 3.021469 2.588092 4.470585 2.445986 2.848056 35 H 6.255871 2.677681 4.492537 6.023236 6.394753 36 H 3.736156 5.610531 3.078919 3.329037 4.064698 37 H 2.446089 6.671968 8.121900 5.281451 6.152277 38 H 4.435975 8.097845 9.415685 7.231909 8.163737 39 H 6.781259 9.945333 11.136415 9.495876 10.454267 40 H 7.123351 9.275303 8.969597 9.025106 9.977515 41 H 4.914456 7.234909 6.692259 6.572826 7.515207 42 H 5.277487 6.488755 2.223840 3.351403 3.508830 43 H 4.675126 6.978205 3.801615 2.605731 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633342 6.149486 0.000000 10 N 15.708906 14.235970 13.659718 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838148 15.439423 12 C 1.319575 2.198232 1.340989 7.206045 14.606465 13 C 3.609248 2.432408 1.453180 4.884056 12.306683 14 C 4.483703 2.896942 2.443663 3.775375 11.367018 15 C 4.978696 3.819167 3.322581 3.615664 10.989513 16 C 5.603195 4.324050 4.244567 4.046870 11.163303 17 C 6.212246 5.294763 5.184991 4.846567 11.415209 18 C 6.498116 5.967672 5.559063 5.113912 11.273856 19 C 5.737192 5.444197 4.775529 5.062396 11.470387 20 C 4.826487 4.347810 3.566406 4.539216 11.488880 21 C 5.803496 4.364702 3.775943 2.407842 9.942342 22 C 7.095587 5.405860 5.046439 1.298653 8.870162 23 C 9.185318 7.243988 7.167335 2.302057 7.769846 24 C 9.314497 7.569927 7.250391 1.377245 6.861856 25 C 10.647098 8.982382 8.576080 2.457541 5.387464 26 C 11.821631 10.041747 9.746753 3.742256 4.826925 27 C 13.057447 11.341462 10.977535 4.877228 3.506011 28 C 13.241542 11.693432 11.178495 5.071667 2.591397 29 C 12.211885 10.805454 10.181021 4.217658 3.507820 30 C 10.884076 9.434166 8.843567 2.833512 4.829293 31 C 14.601720 13.098211 12.546171 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598951 16.208673 33 H 2.146982 3.227234 2.130130 7.349020 14.522940 34 H 5.892755 4.291833 4.494392 4.141991 11.259010 35 H 7.542642 7.051223 6.639952 5.535680 11.013637 36 H 6.064793 4.910210 4.056508 2.556916 9.689374 37 H 10.036753 8.013099 8.054160 3.344692 7.737971 38 H 11.858789 9.955422 9.802898 4.102068 5.627721 39 H 13.965201 12.178892 11.884084 5.842891 3.486026 40 H 12.533807 11.280684 10.550603 4.846731 3.489227 41 H 10.109242 8.807009 8.109457 2.452346 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111534 43 H 4.152068 2.772475 2.082459 5.053923 12.336889 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074974 3.610950 1.516145 0.000000 15 C 4.744135 4.148307 2.689487 1.559412 0.000000 16 C 5.148388 5.061355 3.900197 2.590412 1.483027 17 C 5.898672 5.761659 4.990705 3.821323 2.454547 18 C 6.479636 5.908816 5.304313 4.364643 2.818377 19 C 5.932127 4.986499 4.493243 3.867051 2.425010 20 C 4.977472 3.930404 3.169660 2.667490 1.472953 21 C 5.512550 4.808290 2.595596 1.470846 1.576709 22 C 6.628151 6.180992 3.869493 2.619200 2.688719 23 C 8.499791 8.397627 6.063997 4.791333 4.901583 24 C 8.811845 8.385921 6.018478 4.834575 4.749233 25 C 10.215348 9.658311 7.290810 6.184999 5.984881 26 C 11.294866 10.883494 8.486390 7.339922 7.198760 27 C 12.588243 12.073656 9.681894 8.584753 8.372964 28 C 12.909457 12.179300 9.844635 8.843414 8.523557 29 C 11.984572 11.104826 8.841230 7.917953 7.532641 30 C 10.620209 9.802105 7.517110 6.550538 6.205307 31 C 14.306910 13.514995 11.199998 10.235877 9.880314 32 H 1.080490 3.134472 4.463574 4.897950 5.530142 33 H 3.148471 1.079844 2.882886 4.049542 4.422053 34 H 5.199255 5.469864 4.173249 2.767722 2.221494 35 H 7.546497 6.960211 6.336214 5.359806 3.803002 36 H 5.990080 4.919441 2.755286 2.180297 2.208190 37 H 9.263029 9.314732 7.004033 5.731560 5.879562 38 H 11.217596 11.002645 8.605331 7.405470 7.369485 39 H 13.435922 13.014559 10.605672 9.483122 9.308580 40 H 12.417389 11.380469 9.210838 8.390231 7.932204 41 H 9.948688 8.986613 6.786887 5.913907 5.502180 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889200 3.185377 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126239 4.172573 4.688774 4.610252 3.885673 23 C 4.788631 5.656899 6.389664 6.669596 6.161576 24 C 4.880502 5.632735 6.062412 6.221654 5.788344 25 C 6.132401 6.712396 6.954235 7.133695 6.846961 26 C 7.190422 7.746744 8.098654 8.397966 8.142788 27 C 8.396731 8.852394 9.070916 9.366341 9.200250 28 C 8.689690 9.057756 9.053364 9.246481 9.153806 29 C 7.843703 8.196966 8.050653 8.119805 8.027990 30 C 6.538230 6.991001 6.941632 6.986838 6.796279 31 C 10.051296 10.348546 10.260638 10.456216 10.431051 32 H 5.705353 6.392965 7.101187 6.700085 5.841443 33 H 5.500749 6.100491 5.994798 4.900373 3.901544 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701235 2.720763 37 H 5.620434 6.437497 7.258117 7.640158 7.172854 38 H 7.230289 7.850246 8.384884 8.760378 8.453122 39 H 9.249795 9.700125 9.989573 10.349417 10.190765 40 H 8.343283 8.616705 8.292907 8.270941 8.245910 41 H 5.999535 6.438548 6.245642 6.145899 5.942192 42 H 4.296110 5.227120 5.242665 4.226864 2.929772 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101543 4.727614 3.027283 2.508198 1.398986 27 C 7.280782 5.975368 4.409579 3.777411 2.419836 28 C 7.444427 6.306806 5.214713 4.270475 2.796068 29 C 6.473244 5.510026 4.953702 3.761422 2.419473 30 C 5.115097 4.125913 3.772378 2.483501 1.398222 31 C 8.820176 7.723170 6.625477 5.704715 4.230319 32 H 6.345764 7.349121 9.047510 9.483570 10.918476 33 H 5.014558 6.460572 8.787323 8.611681 9.788196 34 H 2.965313 3.098463 4.346626 4.736680 6.078047 35 H 4.883922 5.320167 6.782430 6.368736 7.078882 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944420 38 H 6.306719 4.853568 2.728096 2.737247 2.159626 39 H 8.227602 6.870753 5.069680 4.651727 3.402483 40 H 6.926509 6.141671 5.894735 4.628786 3.402145 41 H 4.449537 3.719953 4.035152 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206922 7.346847 43 H 3.051761 4.063335 6.029628 6.067308 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654244 12.787019 11.411522 33 H 11.074265 12.194208 12.177206 11.026439 9.779178 34 H 6.994269 8.272491 8.735506 8.028488 6.704230 35 H 8.162255 9.020930 8.932715 7.958757 6.975431 36 H 6.258324 7.315373 7.290560 6.190817 4.903132 37 H 2.915104 4.250976 5.292178 5.314303 4.314811 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624826 9.730536 9.738328 8.632217 7.368958 43 H 8.453583 9.654855 9.879091 8.944798 7.635857 31 32 33 34 35 31 C 0.000000 32 H 15.066407 0.000000 33 H 13.464213 4.163290 0.000000 34 H 10.127866 5.620334 6.061130 0.000000 35 H 10.054917 8.139827 6.990089 4.186910 0.000000 36 H 8.604302 6.918892 4.896915 3.974030 5.129434 37 H 6.632316 9.730597 9.760246 5.052152 7.595453 38 H 4.580447 11.775508 11.294100 6.874470 8.503248 39 H 2.671845 14.059699 13.176113 9.046087 9.916986 40 H 2.673134 13.268603 11.201461 8.646822 8.143648 41 H 4.596566 10.791829 8.889426 6.311352 6.327032 42 H 11.039577 5.196829 2.577238 4.782185 6.219360 43 H 11.231930 4.791809 3.555724 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622519 2.247654 0.000000 39 H 8.319436 4.699712 2.453089 0.000000 40 H 6.500054 6.336052 4.949236 4.294403 0.000000 41 H 4.083713 4.785592 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875065 10.707115 8.879265 43 H 3.185544 6.905730 8.517595 10.538205 9.360221 41 42 43 41 H 0.000000 42 H 6.531210 0.000000 43 H 6.982706 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186506 0.0636852 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3983478031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000087 -0.000069 0.000045 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1686 196. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000839 0.000000068 -0.000000252 2 9 0.000000506 0.000001541 -0.000000220 3 9 0.000001205 -0.000000190 0.000000291 4 8 -0.000000366 -0.000000204 -0.000000288 5 1 -0.000000558 -0.000000148 0.000000002 6 7 0.000000532 -0.000000455 0.000000230 7 7 -0.000000155 -0.000000374 -0.000000041 8 7 -0.000000015 -0.000000460 0.000000405 9 7 -0.000000042 -0.000000126 -0.000000016 10 7 -0.000000206 0.000000089 0.000000126 11 6 -0.000000128 -0.000000399 0.000000155 12 6 0.000000689 -0.000000782 0.000000196 13 6 0.000000199 -0.000000708 0.000000136 14 6 -0.000000296 -0.000000248 0.000000232 15 6 0.000000510 0.000000134 -0.000000171 16 6 0.000000224 0.000000723 -0.000000083 17 6 0.000000342 0.000000891 -0.000000145 18 6 0.000001083 0.000000934 0.000000131 19 6 0.000001156 0.000000762 0.000000149 20 6 0.000000550 -0.000000138 0.000000379 21 6 0.000000146 -0.000000276 0.000000110 22 6 -0.000000283 0.000000015 -0.000000062 23 6 -0.000000894 0.000000172 -0.000000412 24 6 -0.000000557 0.000000046 -0.000000130 25 6 -0.000000434 0.000000011 -0.000000130 26 6 -0.000000754 0.000000175 -0.000000330 27 6 -0.000000731 0.000000253 -0.000000148 28 6 -0.000000317 0.000000024 -0.000000044 29 6 0.000000065 -0.000000084 0.000000101 30 6 -0.000000030 -0.000000121 0.000000045 31 6 -0.000000064 -0.000000138 -0.000000365 32 1 -0.000000206 -0.000000140 -0.000000016 33 1 0.000000838 -0.000000810 0.000000520 34 1 -0.000000200 0.000000713 -0.000000245 35 1 0.000001201 0.000001165 0.000000042 36 1 0.000000284 -0.000000465 0.000000248 37 1 -0.000001265 0.000000343 -0.000000416 38 1 -0.000001099 0.000000262 -0.000000400 39 1 -0.000000970 0.000000281 -0.000000381 40 1 0.000000398 -0.000000253 0.000000169 41 1 0.000000276 -0.000000209 0.000000117 42 1 0.000000428 -0.000000866 0.000000359 43 1 -0.000000224 -0.000001009 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001541 RMS 0.000000490 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 0.000000049 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= 2.18D-11 DEPred=-6.03D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 3.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00234 0.00306 0.00638 0.01051 Eigenvalues --- 0.01379 0.01514 0.01598 0.01623 0.01819 Eigenvalues --- 0.01905 0.01911 0.02034 0.02112 0.02123 Eigenvalues --- 0.02126 0.02169 0.02175 0.02208 0.02216 Eigenvalues --- 0.02231 0.02235 0.02251 0.02322 0.02421 Eigenvalues --- 0.02515 0.02553 0.02588 0.02614 0.02761 Eigenvalues --- 0.02964 0.03899 0.04683 0.05215 0.05741 Eigenvalues --- 0.05876 0.05905 0.06646 0.06810 0.07486 Eigenvalues --- 0.08439 0.08530 0.09273 0.10533 0.12097 Eigenvalues --- 0.13129 0.14718 0.15692 0.15862 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16051 0.16134 Eigenvalues --- 0.16692 0.17810 0.18996 0.19900 0.21017 Eigenvalues --- 0.21974 0.22406 0.22797 0.22932 0.23883 Eigenvalues --- 0.23909 0.24335 0.24409 0.24603 0.24999 Eigenvalues --- 0.25210 0.25915 0.26331 0.27018 0.28081 Eigenvalues --- 0.29191 0.29748 0.31116 0.31875 0.32676 Eigenvalues --- 0.33205 0.34177 0.34386 0.35039 0.35094 Eigenvalues --- 0.35323 0.35375 0.35415 0.35469 0.35491 Eigenvalues --- 0.35520 0.35621 0.35702 0.35782 0.35909 Eigenvalues --- 0.36023 0.36455 0.36683 0.41182 0.42299 Eigenvalues --- 0.42748 0.43603 0.44793 0.46083 0.46350 Eigenvalues --- 0.46927 0.48474 0.48669 0.49194 0.49942 Eigenvalues --- 0.50560 0.51636 0.51890 0.52693 0.53674 Eigenvalues --- 0.54642 0.56281 0.57145 0.59201 0.60343 Eigenvalues --- 0.64840 0.68041 1.32117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.44914915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61383 0.38617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00131 D92 -3.13820 0.00000 0.00001 0.00000 0.00001 -3.13819 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 -0.00001 -0.00000 -0.00001 3.13860 D100 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000038 0.000004 NO Predicted change in Energy=-1.696202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295351 7.292380 2 9 0 -1.137261 7.903270 3.757323 3 9 0 3.818441 9.714447 3.897120 4 8 0 3.133869 5.686790 4.876765 5 1 0 3.390466 5.429201 3.965284 6 7 0 5.357695 7.367969 0.980745 7 7 0 4.538706 5.974588 2.543800 8 7 0 5.011182 7.105351 3.122096 9 7 0 2.005098 7.550188 8.468286 10 7 0 -0.404151 9.354706 15.459133 11 6 0 4.766632 6.183684 1.261126 12 6 0 5.489140 7.921437 2.171405 13 6 0 4.924870 7.275108 4.562743 14 6 0 3.516369 7.001186 5.052425 15 6 0 2.372894 8.051387 4.906465 16 6 0 1.033184 7.531603 4.539900 17 6 0 0.076972 8.365142 4.097083 18 6 0 0.271842 9.797733 4.214293 19 6 0 1.548559 10.216217 4.189067 20 6 0 2.585762 9.405063 4.366244 21 6 0 3.014530 7.630059 6.283710 22 6 0 2.263957 6.939211 7.351953 23 6 0 1.049620 5.495466 8.874050 24 6 0 1.314159 6.747662 9.348831 25 6 0 0.937958 7.291317 10.666854 26 6 0 0.268623 6.512021 11.616514 27 6 0 -0.078779 7.037725 12.848034 28 6 0 0.241603 8.363916 13.153341 29 6 0 0.910850 9.151724 12.213463 30 6 0 1.253457 8.616100 10.983771 31 6 0 -0.115837 8.912702 14.429331 32 1 0 4.496802 5.456312 0.509075 33 1 0 5.909589 8.892058 2.388615 34 1 0 0.829914 6.474740 4.644875 35 1 0 -0.578262 10.415006 4.498044 36 1 0 3.615472 8.436282 6.690831 37 1 0 0.527469 4.685070 9.359728 38 1 0 0.014702 5.481141 11.398185 39 1 0 -0.597073 6.426393 13.577606 40 1 0 1.158897 10.179862 12.450694 41 1 0 1.771715 9.219615 10.249454 42 1 0 5.255214 8.280372 4.805181 43 1 0 5.586403 6.550819 5.045179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220723 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844516 4.940494 4.201234 0.000000 5 H 3.741707 5.163775 4.307103 0.981322 0.000000 6 N 7.591467 7.083812 4.047283 4.790693 4.066483 7 N 5.582218 6.116295 4.041881 2.738452 1.906966 8 N 5.633755 6.232459 2.971645 2.935215 2.479348 9 N 2.563262 5.673822 5.372875 4.200643 5.166707 10 N 9.355936 11.814248 12.314213 11.745540 12.724672 11 C 6.831495 6.636559 4.507084 3.998207 3.126587 12 C 6.899400 6.813564 2.997367 4.226100 3.719364 13 C 4.677096 6.147579 2.760002 2.414343 2.473606 14 C 3.359430 4.913992 2.964416 1.380145 1.915428 15 C 3.709885 3.696438 2.423665 2.484208 2.965996 16 C 3.605579 2.336963 3.596613 2.815971 3.210460 17 C 4.713307 1.342805 3.982361 4.138369 4.429036 18 C 5.633785 2.404866 3.561727 5.052714 5.373256 19 C 5.819257 3.570680 2.342941 4.847871 5.134026 20 C 5.125001 4.060427 1.354730 3.792969 4.076248 21 C 2.870411 4.867714 3.269061 2.402089 3.218727 22 C 1.744267 5.041731 4.696193 2.907209 3.875394 23 C 1.715764 6.063074 7.087737 4.512094 5.438745 24 C 2.544561 6.213682 6.692862 4.943295 5.918781 25 C 3.990885 7.240348 7.745841 6.397005 7.375183 26 C 4.709671 8.104256 9.079966 7.369861 8.334250 27 C 6.083392 9.192963 10.122847 8.699842 9.670897 28 C 6.771022 9.507818 10.014756 9.167002 10.146344 29 C 6.299686 8.789749 8.827928 8.412771 9.382864 30 C 4.983863 7.644946 7.616176 7.029390 7.998893 31 C 8.201207 10.768194 11.271593 10.593329 11.572606 32 H 7.345231 6.948481 5.483678 4.581204 3.629063 33 H 7.405468 7.246321 2.706439 4.916225 4.563250 34 H 3.021469 2.588092 4.470586 2.445986 2.848056 35 H 6.255867 2.677679 4.492537 6.023236 6.394754 36 H 3.736157 5.610529 3.078916 3.329037 4.064698 37 H 2.446090 6.671962 8.121898 5.281451 6.152278 38 H 4.435975 8.097932 9.415694 7.231903 8.163731 39 H 6.781259 9.945397 11.136422 9.495872 10.454263 40 H 7.123351 9.275231 8.969583 9.025110 9.977518 41 H 4.914456 7.234823 6.692242 6.572831 7.515211 42 H 5.277488 6.488756 2.223840 3.351403 3.508830 43 H 4.675128 6.978205 3.801614 2.605730 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205875 6.633342 6.149485 0.000000 10 N 15.708906 14.235971 13.659719 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206045 14.606466 13 C 3.609249 2.432408 1.453180 4.884056 12.306685 14 C 4.483703 2.896942 2.443662 3.775374 11.367019 15 C 4.978692 3.819166 3.322578 3.615666 10.989514 16 C 5.603191 4.324049 4.244564 4.046873 11.163301 17 C 6.212242 5.294763 5.184988 4.846569 11.415204 18 C 6.498114 5.967672 5.559061 5.113911 11.273849 19 C 5.737191 5.444199 4.775529 5.062396 11.470382 20 C 4.826486 4.347811 3.566405 4.539216 11.488877 21 C 5.803495 4.364702 3.775943 2.407842 9.942343 22 C 7.095587 5.405860 5.046439 1.298653 8.870162 23 C 9.185318 7.243987 7.167335 2.302057 7.769845 24 C 9.314496 7.569927 7.250390 1.377245 6.861856 25 C 10.647097 8.982382 8.576079 2.457541 5.387464 26 C 11.821628 10.041742 9.746745 3.742255 4.826925 27 C 13.057445 11.341458 10.977529 4.877228 3.506010 28 C 13.241541 11.693432 11.178495 5.071667 2.591397 29 C 12.211887 10.805458 10.181028 4.217659 3.507820 30 C 10.884077 9.434170 8.843574 2.833513 4.829293 31 C 14.601720 13.098211 12.546171 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208672 33 H 2.146982 3.227234 2.130130 7.349018 14.522941 34 H 5.892751 4.291831 4.494389 4.141995 11.259010 35 H 7.542639 7.051223 6.639950 5.535680 11.013629 36 H 6.064793 4.910210 4.056508 2.556915 9.689375 37 H 10.036753 8.013099 8.054161 3.344692 7.737968 38 H 11.858784 9.955413 9.802884 4.102066 5.627721 39 H 13.965198 12.178885 11.884074 5.842890 3.486026 40 H 12.533809 11.280691 10.550614 4.846732 3.489228 41 H 10.109245 8.807017 8.109470 2.452349 5.647424 42 H 3.933103 3.308152 2.067124 4.951238 12.111535 43 H 4.152068 2.772473 2.082458 5.053924 12.336894 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610950 1.516145 0.000000 15 C 4.744132 4.148304 2.689486 1.559411 0.000000 16 C 5.148385 5.061351 3.900196 2.590412 1.483027 17 C 5.898671 5.761655 4.990705 3.821323 2.454547 18 C 6.479635 5.908813 5.304312 4.364642 2.818376 19 C 5.932128 4.986497 4.493243 3.867052 2.425011 20 C 4.977472 3.930403 3.169660 2.667490 1.472953 21 C 5.512550 4.808289 2.595596 1.470846 1.576711 22 C 6.628150 6.180991 3.869493 2.619200 2.688720 23 C 8.499790 8.397626 6.063997 4.791333 4.901584 24 C 8.811844 8.385920 6.018477 4.834574 4.749235 25 C 10.215347 9.658311 7.290810 6.184998 5.984884 26 C 11.294863 10.883488 8.486378 7.339918 7.198775 27 C 12.588241 12.073652 9.681885 8.584751 8.372976 28 C 12.909456 12.179300 9.844636 8.843414 8.523558 29 C 11.984573 11.104831 8.841242 7.917955 7.532631 30 C 10.620210 9.802110 7.517123 6.550541 6.205295 31 C 14.306909 13.514996 11.200000 10.235877 9.880315 32 H 1.080490 3.134472 4.463573 4.897950 5.530139 33 H 3.148471 1.079844 2.882887 4.049541 4.422048 34 H 5.199252 5.469860 4.173249 2.767722 2.221494 35 H 7.546496 6.960208 6.336214 5.359805 3.803002 36 H 5.990080 4.919441 2.755287 2.180298 2.208190 37 H 9.263029 9.314733 7.004035 5.731560 5.879561 38 H 11.217592 11.002635 8.605309 7.405463 7.369509 39 H 13.435919 13.014552 10.605656 9.483117 9.308598 40 H 12.417391 11.380477 9.210858 8.390235 7.932186 41 H 9.948691 8.986623 6.786912 5.913913 5.502155 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185377 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735094 4.062466 3.636594 2.647859 22 C 3.126240 4.172572 4.688772 4.610251 3.885672 23 C 4.788631 5.656898 6.389662 6.669595 6.161575 24 C 4.880505 5.632737 6.062412 6.221654 5.788344 25 C 6.132404 6.712398 6.954235 7.133695 6.846961 26 C 7.190450 7.746781 8.098690 8.397992 8.142803 27 C 8.396753 8.852425 9.070946 9.366363 9.200262 28 C 8.689690 9.057754 9.053360 9.246478 9.153805 29 C 7.843681 8.196931 8.050614 8.119775 8.027973 30 C 6.538205 6.990963 6.941589 6.986806 6.796261 31 C 10.051295 10.348543 10.260632 10.456212 10.431048 32 H 5.705351 6.392965 7.101187 6.700087 5.841444 33 H 5.500744 6.100486 5.994793 4.900368 3.901540 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701232 2.720761 37 H 5.620431 6.437493 7.258111 7.640154 7.172851 38 H 7.230338 7.850314 8.384951 8.760425 8.453148 39 H 9.249831 9.700175 9.989624 10.349453 10.190786 40 H 8.343245 8.616645 8.292839 8.270891 8.245883 41 H 5.999486 6.438474 6.245560 6.145837 5.942157 42 H 4.296111 5.227120 5.242664 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953701 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345764 7.349120 9.047509 9.483569 10.918475 33 H 5.014557 6.460571 8.787322 8.611680 9.788194 34 H 2.965314 3.098465 4.346628 4.736684 6.078051 35 H 4.883921 5.320165 6.782426 6.368736 7.078883 36 H 1.084839 2.122475 4.471962 3.900313 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762177 4.151190 6.480619 6.206921 7.346846 43 H 3.051762 4.063336 6.029629 6.067309 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654243 12.787018 11.411521 33 H 11.074258 12.194202 12.177206 11.026444 9.779184 34 H 6.994297 8.272514 8.735507 8.028469 6.704209 35 H 8.162299 9.020967 8.932710 7.958708 6.975379 36 H 6.258317 7.315368 7.290560 6.190824 4.903140 37 H 2.915104 4.250976 5.292176 5.314300 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624813 9.730526 9.738329 8.632230 7.368972 43 H 8.453563 9.654839 9.879094 8.944820 7.635881 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464213 4.163290 0.000000 34 H 10.127866 5.620330 6.061126 0.000000 35 H 10.054910 8.139827 6.990084 4.186910 0.000000 36 H 8.604303 6.918892 4.896914 3.974031 5.129431 37 H 6.632314 9.730596 9.760246 5.052151 7.595445 38 H 4.580447 11.775507 11.294088 6.874519 8.503328 39 H 2.671845 14.059699 13.176103 9.046122 9.917048 40 H 2.673134 13.268602 11.201471 8.646790 8.143565 41 H 4.596565 10.791828 8.889437 6.311310 6.326933 42 H 11.039578 5.196829 2.577239 4.782185 6.219360 43 H 11.231934 4.791807 3.555726 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622506 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500066 6.336049 4.949236 4.294403 0.000000 41 H 4.083730 4.785589 4.287524 4.948721 2.478523 42 H 2.503745 7.484763 8.875042 10.707098 8.879287 43 H 3.185547 6.905735 8.517555 10.538177 9.360257 41 42 43 41 H 0.000000 42 H 6.531237 0.000000 43 H 6.982750 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186508 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985169484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000049 0.000037 -0.000025 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000836 0.000000159 -0.000000291 2 9 0.000000380 0.000001489 -0.000000254 3 9 0.000000930 -0.000000280 0.000000381 4 8 -0.000000464 -0.000000118 -0.000000077 5 1 -0.000000511 -0.000000124 -0.000000155 6 7 0.000000482 -0.000000531 0.000000273 7 7 -0.000000239 -0.000000369 0.000000078 8 7 0.000000096 -0.000000649 0.000000106 9 7 -0.000000155 -0.000000093 -0.000000040 10 7 -0.000000135 0.000000015 -0.000000052 11 6 -0.000000009 -0.000000245 0.000000068 12 6 0.000000610 -0.000000669 0.000000354 13 6 0.000000139 -0.000000693 0.000000250 14 6 -0.000000037 -0.000000439 0.000000064 15 6 0.000000343 0.000000266 0.000000173 16 6 0.000000193 0.000000620 -0.000000119 17 6 0.000000522 0.000001030 -0.000000108 18 6 0.000001007 0.000000984 0.000000042 19 6 0.000001163 0.000000390 0.000000244 20 6 0.000000939 0.000000181 0.000000158 21 6 0.000000053 -0.000000171 0.000000021 22 6 -0.000000262 -0.000000113 -0.000000054 23 6 -0.000000889 0.000000163 -0.000000275 24 6 -0.000000527 0.000000030 -0.000000185 25 6 -0.000000437 0.000000037 -0.000000140 26 6 -0.000000788 0.000000166 -0.000000221 27 6 -0.000000694 0.000000205 -0.000000261 28 6 -0.000000278 0.000000046 -0.000000087 29 6 0.000000047 -0.000000159 0.000000090 30 6 -0.000000010 -0.000000068 0.000000039 31 6 -0.000000170 -0.000000031 -0.000000115 32 1 -0.000000200 -0.000000148 -0.000000015 33 1 0.000000857 -0.000000856 0.000000450 34 1 -0.000000207 0.000000695 -0.000000229 35 1 0.000001196 0.000001220 0.000000063 36 1 0.000000313 -0.000000498 0.000000225 37 1 -0.000001233 0.000000318 -0.000000448 38 1 -0.000001139 0.000000283 -0.000000418 39 1 -0.000001003 0.000000279 -0.000000379 40 1 0.000000434 -0.000000236 0.000000180 41 1 0.000000295 -0.000000216 0.000000141 42 1 0.000000421 -0.000000870 0.000000332 43 1 -0.000000197 -0.000000999 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= 8.19D-12 DEPred=-1.70D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00271 0.00306 0.00678 0.01076 Eigenvalues --- 0.01337 0.01509 0.01597 0.01651 0.01819 Eigenvalues --- 0.01906 0.01910 0.02011 0.02102 0.02119 Eigenvalues --- 0.02125 0.02170 0.02177 0.02211 0.02217 Eigenvalues --- 0.02233 0.02243 0.02259 0.02335 0.02414 Eigenvalues --- 0.02515 0.02553 0.02588 0.02610 0.02762 Eigenvalues --- 0.02920 0.03917 0.04664 0.05195 0.05730 Eigenvalues --- 0.05857 0.05875 0.06640 0.06799 0.07519 Eigenvalues --- 0.08500 0.08606 0.09271 0.10560 0.12148 Eigenvalues --- 0.13105 0.14573 0.15687 0.15841 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16045 0.16126 Eigenvalues --- 0.16751 0.17800 0.18852 0.19898 0.21023 Eigenvalues --- 0.21970 0.22532 0.22787 0.22914 0.23861 Eigenvalues --- 0.23904 0.24333 0.24359 0.24596 0.24999 Eigenvalues --- 0.25214 0.25885 0.26111 0.27076 0.28181 Eigenvalues --- 0.29000 0.29776 0.30854 0.31879 0.32608 Eigenvalues --- 0.33190 0.34149 0.34366 0.35034 0.35087 Eigenvalues --- 0.35321 0.35375 0.35415 0.35468 0.35492 Eigenvalues --- 0.35540 0.35622 0.35724 0.35789 0.35908 Eigenvalues --- 0.36023 0.36443 0.36707 0.41123 0.41936 Eigenvalues --- 0.42743 0.43095 0.45027 0.46085 0.46363 Eigenvalues --- 0.46892 0.48289 0.48569 0.49341 0.49903 Eigenvalues --- 0.50498 0.51646 0.51900 0.52689 0.53827 Eigenvalues --- 0.54703 0.56256 0.57568 0.59164 0.60511 Eigenvalues --- 0.64847 0.68021 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.27226620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.51730601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 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3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D100 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 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=-6.339349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683766 5.295345 7.292387 2 9 0 -1.137264 7.903260 3.757339 3 9 0 3.818436 9.714442 3.897111 4 8 0 3.133873 5.686787 4.876766 5 1 0 3.390458 5.429204 3.965280 6 7 0 5.357703 7.367974 0.980742 7 7 0 4.538684 5.974603 2.543790 8 7 0 5.011178 7.105355 3.122091 9 7 0 2.005101 7.550188 8.468287 10 7 0 -0.404167 9.354714 15.459125 11 6 0 4.766616 6.183700 1.261117 12 6 0 5.489155 7.921436 2.171405 13 6 0 4.924871 7.275108 4.562739 14 6 0 3.516372 7.001184 5.052425 15 6 0 2.372895 8.051384 4.906469 16 6 0 1.033185 7.531598 4.539908 17 6 0 0.076970 8.365135 4.097094 18 6 0 0.271838 9.797726 4.214300 19 6 0 1.548555 10.216210 4.189068 20 6 0 2.585760 9.405059 4.366243 21 6 0 3.014535 7.630057 6.283711 22 6 0 2.263965 6.939208 7.351956 23 6 0 1.049636 5.495461 8.874057 24 6 0 1.314166 6.747660 9.348833 25 6 0 0.937960 7.291317 10.666855 26 6 0 0.268612 6.512027 11.616508 27 6 0 -0.078796 7.037732 12.848026 28 6 0 0.241595 8.363920 13.153337 29 6 0 0.910857 9.151723 12.213465 30 6 0 1.253468 8.616097 10.983774 31 6 0 -0.115849 8.912708 14.429324 32 1 0 4.496776 5.456336 0.509062 33 1 0 5.909622 8.892048 2.388619 34 1 0 0.829915 6.474735 4.644887 35 1 0 -0.578265 10.414999 4.498053 36 1 0 3.615478 8.436281 6.690830 37 1 0 0.527491 4.685062 9.359738 38 1 0 0.014681 5.481149 11.398176 39 1 0 -0.597101 6.426405 13.577594 40 1 0 1.158911 10.179859 12.450698 41 1 0 1.771736 9.219609 10.249462 42 1 0 5.255215 8.280372 4.805178 43 1 0 5.586405 6.550818 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163764 4.307096 0.981322 0.000000 6 N 7.591474 7.083828 4.047279 4.790701 4.066491 7 N 5.582215 6.116274 4.041861 2.738450 1.906965 8 N 5.633754 6.232458 2.971637 2.935217 2.479352 9 N 2.563262 5.673813 5.372878 4.200643 5.166706 10 N 9.355936 11.814226 12.314217 11.745541 12.724672 11 C 6.831498 6.636551 4.507067 3.998211 3.126591 12 C 6.899405 6.813585 2.997372 4.226108 3.719372 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965991 16 C 3.605583 2.336963 3.596613 2.815971 3.210451 17 C 4.713312 1.342805 3.982360 4.138368 4.429026 18 C 5.633791 2.404867 3.561727 5.052714 5.373247 19 C 5.819261 3.570679 2.342941 4.847869 5.134016 20 C 5.125004 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063072 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918780 25 C 3.990885 7.240334 7.745844 6.397005 7.375183 26 C 4.709671 8.104231 9.079967 7.369862 8.334250 27 C 6.083392 9.192937 10.122849 8.699843 9.670898 28 C 6.771022 9.507799 10.014759 9.167002 10.146343 29 C 6.299686 8.789740 8.827933 8.412772 9.382864 30 C 4.983863 7.644940 7.616181 7.029391 7.998893 31 C 8.201207 10.768173 11.271596 10.593329 11.572606 32 H 7.345233 6.948463 5.483657 4.581206 3.629065 33 H 7.405476 7.246357 2.706463 4.916234 4.563259 34 H 3.021470 2.588092 4.470585 2.445987 2.848049 35 H 6.255873 2.677680 4.492537 6.023237 6.394745 36 H 3.736156 5.610530 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152276 38 H 4.435974 8.097901 9.415694 7.231904 8.163732 39 H 6.781259 9.945365 11.136422 9.495873 10.454263 40 H 7.123351 9.275226 8.969589 9.025110 9.977517 41 H 4.914456 7.234827 6.692250 6.572831 7.515210 42 H 5.277485 6.488757 2.223843 3.351403 3.508833 43 H 4.675124 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235969 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606472 13 C 3.609248 2.432409 1.453180 4.884058 12.306690 14 C 4.483708 2.896936 2.443663 3.775375 11.367019 15 C 4.978701 3.819151 3.322577 3.615662 10.989508 16 C 5.603205 4.324032 4.244564 4.046866 11.163289 17 C 6.212256 5.294742 5.184987 4.846561 11.415187 18 C 6.498123 5.967650 5.559058 5.113906 11.273834 19 C 5.737196 5.444176 4.775524 5.062393 11.470374 20 C 4.826490 4.347790 3.566400 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243985 7.167335 2.302057 7.769845 24 C 9.314502 7.569924 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821634 10.041741 9.746749 3.742255 4.826925 27 C 13.057451 11.341457 10.977533 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805454 10.181029 4.217659 3.507820 30 C 10.884081 9.434166 8.843574 2.833513 4.829292 31 C 14.601724 13.098209 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522951 34 H 5.892767 4.291818 4.494391 4.141986 11.258995 35 H 7.542649 7.051200 6.639946 5.535673 11.013610 36 H 6.064795 4.910205 4.056506 2.556917 9.689378 37 H 10.036760 8.013097 8.054161 3.344692 7.737968 38 H 11.858792 9.955413 9.802888 4.102066 5.627721 39 H 13.965204 12.178885 11.884078 5.842890 3.486026 40 H 12.533813 11.280686 10.550614 4.846732 3.489227 41 H 10.109248 8.807012 8.109469 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111540 43 H 4.152064 2.772482 2.082459 5.053929 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900196 2.590412 1.483027 17 C 5.898662 5.761675 4.990705 3.821323 2.454547 18 C 6.479622 5.908830 5.304312 4.364642 2.818376 19 C 5.932113 4.986510 4.493242 3.867051 2.425010 20 C 4.977459 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869494 2.619200 2.688719 23 C 8.499793 8.397632 6.063997 4.791332 4.901583 24 C 8.811845 8.385926 6.018479 4.834575 4.749232 25 C 10.215348 9.658317 7.290813 6.184999 5.984880 26 C 11.294865 10.883496 8.486384 7.339919 7.198768 27 C 12.588242 12.073659 9.681891 8.584752 8.372969 28 C 12.909456 12.179306 9.844641 8.843415 8.523552 29 C 11.984572 11.104836 8.841244 7.917956 7.532628 30 C 10.620209 9.802115 7.517124 6.550541 6.205293 31 C 14.306909 13.515002 11.200004 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199251 5.469878 4.173249 2.767722 2.221494 35 H 7.546483 6.960225 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314738 7.004033 5.731559 5.879562 38 H 11.217595 11.002644 8.605315 7.405465 7.369501 39 H 13.435921 13.014560 10.605663 9.483119 9.308590 40 H 12.417389 11.380482 9.210859 8.390235 7.932185 41 H 9.948688 8.986627 6.786911 5.913913 5.502156 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669597 6.161577 24 C 4.880499 5.632730 6.062408 6.221652 5.788344 25 C 6.132395 6.712388 6.954227 7.133691 6.846959 26 C 7.190436 7.746763 8.098674 8.397982 8.142798 27 C 8.396739 8.852405 9.070928 9.366352 9.200257 28 C 8.689679 9.057739 9.053347 9.246472 9.153802 29 C 7.843675 8.196924 8.050609 8.119774 8.027974 30 C 6.538201 6.990959 6.941587 6.986807 6.796262 31 C 10.051283 10.348527 10.260618 10.456204 10.431045 32 H 5.705339 6.392947 7.101165 6.700064 5.841425 33 H 5.500774 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377975 3.701235 2.720764 37 H 5.620431 6.437494 7.258114 7.640157 7.172854 38 H 7.230320 7.850291 8.384930 8.760412 8.453141 39 H 9.249813 9.700151 9.989602 10.349439 10.190779 40 H 8.343242 8.616643 8.292839 8.270893 8.245885 41 H 5.999487 6.438478 6.245567 6.145845 5.942162 42 H 4.296111 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473246 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349119 9.047510 9.483569 10.918474 33 H 5.014568 6.460581 8.787331 8.611690 9.788205 34 H 2.965313 3.098461 4.346624 4.736676 6.078041 35 H 4.883921 5.320165 6.782428 6.368731 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306717 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926512 6.141672 5.894734 4.628786 3.402145 41 H 4.449540 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074269 12.194213 12.177216 11.026454 9.779193 34 H 6.994280 8.272497 8.735494 8.028461 6.704202 35 H 8.162279 9.020945 8.932695 7.958701 6.975376 36 H 6.258320 7.315371 7.290563 6.190826 4.903142 37 H 2.915104 4.250976 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624818 9.730531 9.738332 8.632231 7.368972 43 H 8.453573 9.654850 9.879103 8.944825 7.635885 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127853 5.620325 6.061153 0.000000 35 H 10.054892 8.139805 6.990119 4.186910 0.000000 36 H 8.604306 6.918888 4.896922 3.974029 5.129433 37 H 6.632314 9.730598 9.760254 5.052149 7.595449 38 H 4.580447 11.775508 11.294099 6.874499 8.503303 39 H 2.671844 14.059699 13.176115 9.046102 9.917021 40 H 2.673134 13.268598 11.201480 8.646784 8.143564 41 H 4.596565 10.791824 8.889446 6.311310 6.326940 42 H 11.039582 5.196828 2.577238 4.782186 6.219360 43 H 11.231944 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622511 2.247657 0.000000 39 H 8.319431 4.699712 2.453089 0.000000 40 H 6.500067 6.336049 4.949236 4.294402 0.000000 41 H 4.083730 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875048 10.707104 8.879287 43 H 3.185548 6.905732 8.517568 10.538191 9.360260 41 42 43 41 H 0.000000 42 H 6.531234 0.000000 43 H 6.982749 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987445201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000027 -0.000018 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1189 250. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000860 0.000000096 -0.000000275 2 9 0.000000410 0.000001514 -0.000000260 3 9 0.000001117 -0.000000235 0.000000364 4 8 -0.000000481 -0.000000076 -0.000000133 5 1 -0.000000491 -0.000000176 -0.000000139 6 7 0.000000334 -0.000000502 0.000000234 7 7 -0.000000046 -0.000000359 -0.000000007 8 7 0.000000177 -0.000000549 0.000000406 9 7 -0.000000104 -0.000000130 0.000000071 10 7 -0.000000130 0.000000010 -0.000000003 11 6 0.000000024 -0.000000396 0.000000064 12 6 0.000000482 -0.000000696 0.000000257 13 6 0.000000059 -0.000000735 0.000000125 14 6 -0.000000102 -0.000000212 0.000000064 15 6 0.000000349 0.000000115 -0.000000077 16 6 0.000000242 0.000000680 -0.000000055 17 6 0.000000502 0.000000916 -0.000000092 18 6 0.000001019 0.000000963 0.000000089 19 6 0.000001231 0.000000601 0.000000226 20 6 0.000000688 -0.000000041 0.000000279 21 6 0.000000073 -0.000000253 0.000000048 22 6 -0.000000277 -0.000000076 -0.000000057 23 6 -0.000000934 0.000000213 -0.000000364 24 6 -0.000000516 0.000000067 -0.000000122 25 6 -0.000000440 0.000000016 -0.000000140 26 6 -0.000000751 0.000000191 -0.000000378 27 6 -0.000000733 -0.000000006 -0.000000274 28 6 -0.000000258 -0.000000007 -0.000000134 29 6 0.000000154 -0.000000009 -0.000000094 30 6 -0.000000004 -0.000000168 -0.000000009 31 6 -0.000000255 0.000000108 0.000000120 32 1 -0.000000168 -0.000000152 -0.000000007 33 1 0.000000848 -0.000000799 0.000000492 34 1 -0.000000195 0.000000738 -0.000000244 35 1 0.000001183 0.000001211 0.000000040 36 1 0.000000308 -0.000000464 0.000000241 37 1 -0.000001236 0.000000332 -0.000000440 38 1 -0.000001101 0.000000287 -0.000000380 39 1 -0.000000973 0.000000257 -0.000000314 40 1 0.000000395 -0.000000191 0.000000197 41 1 0.000000239 -0.000000202 0.000000132 42 1 0.000000430 -0.000000867 0.000000355 43 1 -0.000000209 -0.000001013 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000482 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 0.000000054 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= -1.09D-11 DEPred=-6.34D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00272 0.00361 0.00636 0.01050 Eigenvalues --- 0.01321 0.01518 0.01600 0.01617 0.01819 Eigenvalues --- 0.01907 0.01911 0.02009 0.02102 0.02120 Eigenvalues --- 0.02127 0.02170 0.02176 0.02206 0.02215 Eigenvalues --- 0.02230 0.02235 0.02250 0.02319 0.02406 Eigenvalues --- 0.02517 0.02553 0.02591 0.02615 0.02761 Eigenvalues --- 0.02929 0.03882 0.04664 0.05161 0.05732 Eigenvalues --- 0.05863 0.05887 0.06636 0.06799 0.07581 Eigenvalues --- 0.08429 0.08482 0.09265 0.10428 0.12105 Eigenvalues --- 0.13069 0.14366 0.15607 0.15843 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16043 0.16115 Eigenvalues --- 0.16622 0.17804 0.18849 0.19902 0.21015 Eigenvalues --- 0.21931 0.22407 0.22798 0.22912 0.23862 Eigenvalues --- 0.23909 0.24307 0.24363 0.24565 0.24999 Eigenvalues --- 0.25209 0.25887 0.26125 0.27058 0.28049 Eigenvalues --- 0.29021 0.29750 0.30780 0.31853 0.32605 Eigenvalues --- 0.33184 0.34116 0.34368 0.35029 0.35084 Eigenvalues --- 0.35321 0.35375 0.35417 0.35465 0.35486 Eigenvalues --- 0.35521 0.35612 0.35697 0.35777 0.35909 Eigenvalues --- 0.36023 0.36438 0.36665 0.41142 0.41856 Eigenvalues --- 0.42738 0.42964 0.44595 0.46087 0.46365 Eigenvalues --- 0.46888 0.48339 0.48581 0.49138 0.49849 Eigenvalues --- 0.50396 0.51555 0.51895 0.52684 0.53693 Eigenvalues --- 0.54657 0.56261 0.57306 0.59150 0.60387 Eigenvalues --- 0.64846 0.67977 1.30707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.19740541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26726276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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2.18808 0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 A46 2.15306 0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 -0.00000 -0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A57 2.21387 0.00000 0.00000 -0.00000 -0.00000 2.21387 A58 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.56653 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 0.00000 0.00000 -0.06835 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 0.00000 0.00000 -0.83835 D53 0.07591 0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06430 0.00000 0.00000 -0.00000 -0.00000 3.06430 D55 -2.47416 -0.00000 0.00000 -0.00000 -0.00000 -2.47416 D56 0.51423 0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00000 -0.00000 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 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1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 -0.00000 0.00000 -0.00000 -0.00000 -1.95033 D79 -2.71106 0.00000 0.00000 0.00000 0.00000 -2.71106 D80 0.40551 -0.00000 0.00000 -0.00000 -0.00000 0.40551 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00743 D82 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13954 -0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00001 0.00001 0.00078 D85 -3.11017 0.00000 0.00000 0.00009 0.00009 -3.11008 D86 0.03154 0.00000 0.00000 0.00009 0.00009 0.03163 D87 0.03276 0.00000 0.00000 0.00010 0.00010 0.03286 D88 -3.10871 0.00000 0.00000 0.00010 0.00010 -3.10862 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00001 -0.00001 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.335650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683738 5.295350 7.292376 2 9 0 -1.137256 7.903316 3.757330 3 9 0 3.818465 9.714439 3.897123 4 8 0 3.133852 5.686787 4.876758 5 1 0 3.390442 5.429202 3.965273 6 7 0 5.357701 7.367958 0.980745 7 7 0 4.538685 5.974584 2.543792 8 7 0 5.011180 7.105336 3.122094 9 7 0 2.005099 7.550184 8.468286 10 7 0 -0.404169 9.354707 15.459126 11 6 0 4.766616 6.183683 1.261120 12 6 0 5.489154 7.921418 2.171408 13 6 0 4.924869 7.275089 4.562743 14 6 0 3.516366 7.001178 5.052423 15 6 0 2.372902 8.051394 4.906471 16 6 0 1.033186 7.531625 4.539905 17 6 0 0.076982 8.365175 4.097090 18 6 0 0.271868 9.797764 4.214301 19 6 0 1.548589 10.216232 4.189076 20 6 0 2.585785 9.405068 4.366251 21 6 0 3.014534 7.630052 6.283711 22 6 0 2.263955 6.939207 7.351953 23 6 0 1.049611 5.495466 8.874047 24 6 0 1.314156 6.747659 9.348830 25 6 0 0.937956 7.291314 10.666854 26 6 0 0.268698 6.511992 11.616545 27 6 0 -0.078709 7.037696 12.848063 28 6 0 0.241593 8.363915 13.153337 29 6 0 0.910767 9.151748 12.213428 30 6 0 1.253378 8.616123 10.983738 31 6 0 -0.115851 8.912702 14.429325 32 1 0 4.496774 5.456319 0.509065 33 1 0 5.909622 8.892030 2.388623 34 1 0 0.829903 6.474764 4.644880 35 1 0 -0.578229 10.415046 4.498054 36 1 0 3.615487 8.436266 6.690836 37 1 0 0.527449 4.685074 9.359722 38 1 0 0.014845 5.481088 11.398245 39 1 0 -0.596943 6.426344 13.577662 40 1 0 1.158753 10.179907 12.450633 41 1 0 1.771581 9.219657 10.249398 42 1 0 5.255223 8.280349 4.805184 43 1 0 5.586394 6.550791 5.045176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741707 5.163771 4.307099 0.981322 0.000000 6 N 7.591469 7.083820 4.047280 4.790695 4.066484 7 N 5.582215 6.116288 4.041872 2.738450 1.906964 8 N 5.633753 6.232460 2.971641 2.935215 2.479349 9 N 2.563262 5.673817 5.372879 4.200644 5.166708 10 N 9.355936 11.814227 12.314218 11.745542 12.724674 11 C 6.831495 6.636558 4.507076 3.998207 3.126586 12 C 6.899401 6.813574 2.997368 4.226102 3.719366 13 C 4.677093 6.147578 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423666 2.484209 2.965996 16 C 3.605584 2.336963 3.596613 2.815971 3.210458 17 C 4.713315 1.342804 3.982361 4.138368 4.429032 18 C 5.633795 2.404866 3.561727 5.052715 5.373253 19 C 5.819262 3.570678 2.342941 4.847869 5.134021 20 C 5.125005 4.060428 1.354730 3.792969 4.076245 21 C 2.870411 4.867713 3.269063 2.402090 3.218727 22 C 1.744267 5.041731 4.696196 2.907210 3.875395 23 C 1.715764 6.063079 7.087741 4.512094 5.438745 24 C 2.544561 6.213681 6.692866 4.943295 5.918782 25 C 3.990885 7.240343 7.745846 6.397005 7.375184 26 C 4.709670 8.104304 9.079978 7.369858 8.334248 27 C 6.083391 9.193000 10.122858 8.699840 9.670896 28 C 6.771021 9.507803 10.014761 9.167003 10.146345 29 C 6.299686 8.789685 8.827925 8.412776 9.382868 30 C 4.983863 7.644880 7.616172 7.029395 7.998897 31 C 8.201207 10.768175 11.271598 10.593330 11.572608 32 H 7.345230 6.948476 5.483669 4.581202 3.629061 33 H 7.405471 7.246337 2.706449 4.916228 4.563253 34 H 3.021470 2.588092 4.470586 2.445988 2.848057 35 H 6.255878 2.677679 4.492537 6.023238 6.394752 36 H 3.736155 5.610531 3.078922 3.329037 4.064699 37 H 2.446090 6.671965 8.121901 5.281451 6.152278 38 H 4.435974 8.098031 9.415711 7.231895 8.163726 39 H 6.781258 9.945466 11.136437 9.495868 10.454260 40 H 7.123350 9.275130 8.969575 9.025117 9.977524 41 H 4.914456 7.234710 6.692230 6.572839 7.515217 42 H 5.277485 6.488755 2.223840 3.351403 3.508832 43 H 4.675122 6.978205 3.801614 2.605731 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708910 14.235971 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206048 14.606472 13 C 3.609249 2.432408 1.453180 4.884057 12.306691 14 C 4.483705 2.896940 2.443663 3.775375 11.367020 15 C 4.978698 3.819163 3.322580 3.615663 10.989507 16 C 5.603199 4.324045 4.244567 4.046867 11.163288 17 C 6.212250 5.294756 5.184990 4.846566 11.415189 18 C 6.498119 5.967665 5.559061 5.113912 11.273837 19 C 5.737193 5.444190 4.775527 5.062396 11.470376 20 C 4.826488 4.347803 3.566404 4.539217 11.488875 21 C 5.803497 4.364700 3.775943 2.407843 9.942344 22 C 7.095589 5.405858 5.046439 1.298653 8.870163 23 C 9.185320 7.243985 7.167334 2.302057 7.769844 24 C 9.314498 7.569925 7.250390 1.377245 6.861856 25 C 10.647100 8.982380 8.576079 2.457541 5.387464 26 C 11.821628 10.041735 9.746738 3.742254 4.826925 27 C 13.057445 11.341452 10.977524 4.877227 3.506011 28 C 13.241544 11.693431 11.178498 5.071668 2.591397 29 C 12.211892 10.805462 10.181038 4.217660 3.507820 30 C 10.884082 9.434174 8.843585 2.833515 4.829293 31 C 14.601723 13.098211 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208671 33 H 2.146982 3.227234 2.130130 7.349024 14.522950 34 H 5.892762 4.291831 4.494394 4.141986 11.258992 35 H 7.542644 7.051216 6.639950 5.535681 11.013615 36 H 6.064794 4.910208 4.056507 2.556916 9.689380 37 H 10.036755 8.013098 8.054161 3.344692 7.737966 38 H 11.858781 9.955400 9.802868 4.102063 5.627722 39 H 13.965197 12.178876 11.884063 5.842889 3.486026 40 H 12.533817 11.280699 10.550631 4.846734 3.489227 41 H 10.109252 8.807027 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152067 2.772477 2.082459 5.053924 12.336902 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610953 1.516145 0.000000 15 C 4.744133 4.148312 2.689487 1.559412 0.000000 16 C 5.148387 5.061361 3.900197 2.590412 1.483027 17 C 5.898669 5.761665 4.990704 3.821323 2.454547 18 C 6.479631 5.908821 5.304312 4.364643 2.818377 19 C 5.932122 4.986503 4.493242 3.867051 2.425010 20 C 4.977468 3.930408 3.169659 2.667490 1.472953 21 C 5.512549 4.808292 2.595595 1.470846 1.576709 22 C 6.628150 6.180994 3.869493 2.619200 2.688719 23 C 8.499790 8.397628 6.063995 4.791332 4.901585 24 C 8.811844 8.385923 6.018477 4.834574 4.749234 25 C 10.215347 9.658314 7.290811 6.184999 5.984881 26 C 11.294861 10.883486 8.486365 7.339915 7.198787 27 C 12.588240 12.073650 9.681875 8.584748 8.372985 28 C 12.909457 12.179305 9.844640 8.843415 8.523553 29 C 11.984575 11.104842 8.841259 7.917960 7.532612 30 C 10.620212 9.802120 7.517141 6.550546 6.205274 31 C 14.306910 13.515001 11.200004 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530138 33 H 3.148471 1.079844 2.882887 4.049547 4.422060 34 H 5.199257 5.469872 4.173250 2.767722 2.221494 35 H 7.546492 6.960216 6.336214 5.359807 3.803003 36 H 5.990079 4.919443 2.755285 2.180298 2.208190 37 H 9.263029 9.314735 7.004034 5.731560 5.879562 38 H 11.217588 11.002626 8.605282 7.405456 7.369534 39 H 13.435916 13.014547 10.605637 9.483113 9.308615 40 H 12.417395 11.380493 9.210886 8.390242 7.932157 41 H 9.948694 8.986640 6.786945 5.913922 5.502117 42 H 4.146702 2.668395 1.085569 2.172793 2.893174 43 H 3.889201 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641266 3.735094 4.062468 3.636594 2.647860 22 C 3.126237 4.172572 4.688775 4.610253 3.885674 23 C 4.788632 5.656903 6.389670 6.669601 6.161579 24 C 4.880502 5.632737 6.062416 6.221657 5.788347 25 C 6.132399 6.712395 6.954236 7.133697 6.846963 26 C 7.190475 7.746822 8.098736 8.398025 8.142822 27 C 8.396771 8.852455 9.070982 9.366390 9.200279 28 C 8.689679 9.057743 9.053353 9.246475 9.153804 29 C 7.843643 8.196879 8.050562 8.119740 8.027954 30 C 6.538164 6.990908 6.941535 6.986768 6.796240 31 C 10.051283 10.348529 10.260623 10.456207 10.431047 32 H 5.705350 6.392959 7.101180 6.700078 5.841437 33 H 5.500759 6.100502 5.994808 4.900383 3.901553 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387891 4.377978 3.701237 2.720765 37 H 5.620432 6.437496 7.258117 7.640158 7.172855 38 H 7.230390 7.850393 8.385034 8.760484 8.453183 39 H 9.249865 9.700230 9.989685 10.349498 10.190812 40 H 8.343187 8.616563 8.292754 8.270830 8.245850 41 H 5.999415 6.438376 6.245457 6.145762 5.942115 42 H 4.296110 5.227119 5.242664 4.226863 2.929772 43 H 4.684981 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704715 4.230319 32 H 6.345762 7.349119 9.047508 9.483568 10.918474 33 H 5.014562 6.460576 8.787326 8.611685 9.788200 34 H 2.965311 3.098460 4.346625 4.736677 6.078042 35 H 4.883924 5.320169 6.782437 6.368742 7.078885 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931565 3.482486 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151190 6.480617 6.206920 7.346847 43 H 3.051760 4.063335 6.029625 6.067307 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787016 11.411518 33 H 11.074257 12.194202 12.177214 11.026459 9.779199 34 H 6.994315 8.272525 8.735493 8.028430 6.704167 35 H 8.162355 9.021013 8.932703 7.958645 6.975314 36 H 6.258310 7.315363 7.290564 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624799 9.730515 9.738333 8.632249 7.368991 43 H 8.453538 9.654819 9.879099 8.944849 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127850 5.620333 6.061140 0.000000 35 H 10.054899 8.139819 6.990099 4.186910 0.000000 36 H 8.604307 6.918890 4.896919 3.974028 5.129437 37 H 6.632311 9.730596 9.760250 5.052148 7.595454 38 H 4.580448 11.775506 11.294079 6.874565 8.503430 39 H 2.671845 14.059699 13.176099 9.046149 9.917125 40 H 2.673134 13.268599 11.201493 8.646734 8.143459 41 H 4.596566 10.791825 8.889461 6.311245 6.326810 42 H 11.039584 5.196829 2.577239 4.782185 6.219359 43 H 11.231941 4.791810 3.555721 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247661 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500084 6.336045 4.949237 4.294403 0.000000 41 H 4.083755 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484762 8.875014 10.707079 8.879318 43 H 3.185544 6.905732 8.517506 10.538143 9.360304 41 42 43 41 H 0.000000 42 H 6.531273 0.000000 43 H 6.982806 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985408179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000077 0.000057 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3287 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000919 0.000000071 -0.000000266 2 9 0.000000283 0.000001406 -0.000000275 3 9 0.000000884 -0.000000308 0.000000384 4 8 -0.000000505 -0.000000269 -0.000000321 5 1 -0.000000537 0.000000012 0.000000167 6 7 0.000000593 -0.000000425 0.000000070 7 7 -0.000000202 -0.000000354 -0.000000015 8 7 0.000000139 -0.000000580 0.000000057 9 7 -0.000000234 -0.000000086 -0.000000033 10 7 -0.000000084 -0.000000081 -0.000000197 11 6 -0.000000133 -0.000000441 0.000000292 12 6 0.000000523 -0.000000710 0.000000517 13 6 0.000000095 -0.000000768 0.000000213 14 6 0.000000001 0.000000011 0.000000056 15 6 0.000000305 -0.000000038 -0.000000255 16 6 0.000000157 0.000000738 -0.000000087 17 6 0.000000567 0.000001100 -0.000000074 18 6 0.000000985 0.000000724 0.000000092 19 6 0.000001237 0.000000843 0.000000070 20 6 0.000000995 0.000000004 0.000000408 21 6 0.000000103 -0.000000369 0.000000346 22 6 -0.000000154 -0.000000057 -0.000000108 23 6 -0.000000816 0.000000243 -0.000000384 24 6 -0.000000488 0.000000034 -0.000000126 25 6 -0.000000416 0.000000104 -0.000000112 26 6 -0.000000754 0.000000178 -0.000000359 27 6 -0.000000730 0.000000327 -0.000000127 28 6 -0.000000309 -0.000000059 -0.000000036 29 6 0.000000057 -0.000000053 0.000000191 30 6 -0.000000031 -0.000000237 0.000000001 31 6 -0.000000206 0.000000069 -0.000000069 32 1 -0.000000185 -0.000000131 -0.000000055 33 1 0.000000845 -0.000000832 0.000000479 34 1 -0.000000173 0.000000665 -0.000000259 35 1 0.000001206 0.000001238 0.000000085 36 1 0.000000310 -0.000000457 0.000000174 37 1 -0.000001232 0.000000289 -0.000000456 38 1 -0.000001154 0.000000276 -0.000000409 39 1 -0.000000986 0.000000283 -0.000000393 40 1 0.000000421 -0.000000268 0.000000172 41 1 0.000000300 -0.000000196 0.000000123 42 1 0.000000420 -0.000000870 0.000000361 43 1 -0.000000180 -0.000001025 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000492 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 0.000000051 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities 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 20 21 22 23 24 116 DE= -1.50D-11 DEPred=-3.34D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00286 0.00301 0.00671 0.01073 Eigenvalues --- 0.01349 0.01510 0.01601 0.01632 0.01819 Eigenvalues --- 0.01909 0.01912 0.02024 0.02105 0.02120 Eigenvalues --- 0.02127 0.02170 0.02178 0.02212 0.02217 Eigenvalues --- 0.02233 0.02244 0.02261 0.02330 0.02413 Eigenvalues --- 0.02516 0.02554 0.02592 0.02612 0.02762 Eigenvalues --- 0.02923 0.03891 0.04660 0.05134 0.05737 Eigenvalues --- 0.05884 0.05893 0.06643 0.06804 0.07592 Eigenvalues --- 0.08474 0.08589 0.09269 0.10581 0.12142 Eigenvalues --- 0.13106 0.14419 0.15663 0.15841 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16044 0.16116 Eigenvalues --- 0.16718 0.17811 0.18822 0.19893 0.21014 Eigenvalues --- 0.21952 0.22403 0.22782 0.22924 0.23871 Eigenvalues --- 0.23908 0.24339 0.24371 0.24575 0.24999 Eigenvalues --- 0.25205 0.25894 0.26125 0.27063 0.28057 Eigenvalues --- 0.29016 0.29761 0.30840 0.31887 0.32627 Eigenvalues --- 0.33199 0.34100 0.34368 0.35030 0.35094 Eigenvalues --- 0.35318 0.35376 0.35415 0.35465 0.35487 Eigenvalues --- 0.35522 0.35616 0.35701 0.35781 0.35910 Eigenvalues --- 0.36024 0.36449 0.36658 0.41163 0.42030 Eigenvalues --- 0.42740 0.43079 0.44777 0.46086 0.46371 Eigenvalues --- 0.46895 0.48370 0.48583 0.49278 0.49846 Eigenvalues --- 0.50435 0.51611 0.51893 0.52679 0.53716 Eigenvalues --- 0.54669 0.56261 0.57372 0.59149 0.60435 Eigenvalues --- 0.64850 0.67954 1.30686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.84688228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72868 0.27132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000015 0.000004 NO Predicted change in Energy=-7.577759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683746 5.295348 7.292379 2 9 0 -1.137257 7.903301 3.757334 3 9 0 3.818459 9.714440 3.897124 4 8 0 3.133859 5.686786 4.876761 5 1 0 3.390447 5.429202 3.965276 6 7 0 5.357699 7.367965 0.980743 7 7 0 4.538683 5.974590 2.543790 8 7 0 5.011178 7.105342 3.122092 9 7 0 2.005101 7.550184 8.468287 10 7 0 -0.404172 9.354711 15.459124 11 6 0 4.766613 6.183689 1.261118 12 6 0 5.489153 7.921424 2.171407 13 6 0 4.924871 7.275093 4.562741 14 6 0 3.516369 7.001179 5.052424 15 6 0 2.372901 8.051390 4.906470 16 6 0 1.033187 7.531617 4.539906 17 6 0 0.076980 8.365163 4.097093 18 6 0 0.271861 9.797752 4.214303 19 6 0 1.548581 10.216226 4.189076 20 6 0 2.585779 9.405065 4.366250 21 6 0 3.014536 7.630053 6.283712 22 6 0 2.263959 6.939207 7.351954 23 6 0 1.049618 5.495464 8.874050 24 6 0 1.314160 6.747659 9.348831 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268675 6.512002 11.616535 27 6 0 -0.078734 7.037707 12.848053 28 6 0 0.241592 8.363917 13.153336 29 6 0 0.910790 9.151742 12.213437 30 6 0 1.253403 8.616116 10.983747 31 6 0 -0.115853 8.912705 14.429324 32 1 0 4.496771 5.456327 0.509062 33 1 0 5.909620 8.892036 2.388622 34 1 0 0.829908 6.474755 4.644881 35 1 0 -0.578238 10.415032 4.498057 36 1 0 3.615485 8.436270 6.690834 37 1 0 0.527461 4.685071 9.359726 38 1 0 0.014801 5.481105 11.398227 39 1 0 -0.596987 6.426362 13.577643 40 1 0 1.158795 10.179895 12.450650 41 1 0 1.771623 9.219644 10.249415 42 1 0 5.255223 8.280353 4.805183 43 1 0 5.586398 6.550796 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163769 4.307099 0.981322 0.000000 6 N 7.591471 7.083820 4.047281 4.790698 4.066487 7 N 5.582216 6.116282 4.041870 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479350 9 N 2.563262 5.673816 5.372876 4.200643 5.166707 10 N 9.355936 11.814224 12.314214 11.745541 12.724672 11 C 6.831496 6.636554 4.507075 3.998209 3.126589 12 C 6.899402 6.813575 2.997370 4.226104 3.719369 13 C 4.677094 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965993 16 C 3.605583 2.336963 3.596613 2.815971 3.210455 17 C 4.713313 1.342805 3.982361 4.138368 4.429030 18 C 5.633792 2.404866 3.561727 5.052714 5.373251 19 C 5.819261 3.570680 2.342941 4.847870 5.134020 20 C 5.125004 4.060428 1.354730 3.792968 4.076243 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696194 2.907209 3.875394 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213678 6.692863 4.943295 5.918780 25 C 3.990885 7.240339 7.745842 6.397005 7.375183 26 C 4.709670 8.104283 9.079972 7.369859 8.334248 27 C 6.083392 9.192980 10.122852 8.699841 9.670896 28 C 6.771022 9.507799 10.014757 9.167002 10.146344 29 C 6.299686 8.789698 8.827924 8.412774 9.382866 30 C 4.983863 7.644894 7.616171 7.029393 7.998895 31 C 8.201207 10.768172 11.271594 10.593329 11.572607 32 H 7.345231 6.948470 5.483666 4.581205 3.629064 33 H 7.405472 7.246341 2.706452 4.916230 4.563255 34 H 3.021471 2.588092 4.470586 2.445987 2.848052 35 H 6.255875 2.677679 4.492537 6.023237 6.394749 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152277 38 H 4.435974 8.097994 9.415704 7.231897 8.163727 39 H 6.781259 9.945436 11.136430 9.495869 10.454260 40 H 7.123350 9.275153 8.969575 9.025115 9.977521 41 H 4.914456 7.234740 6.692232 6.572837 7.515214 42 H 5.277485 6.488757 2.223841 3.351403 3.508832 43 H 4.675124 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708909 14.235971 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206048 14.606471 13 C 3.609248 2.432408 1.453180 4.884058 12.306692 14 C 4.483706 2.896939 2.443663 3.775375 11.367020 15 C 4.978697 3.819157 3.322577 3.615664 10.989508 16 C 5.603198 4.324039 4.244564 4.046868 11.163287 17 C 6.212249 5.294750 5.184987 4.846564 11.415186 18 C 6.498118 5.967659 5.559058 5.113908 11.273832 19 C 5.737193 5.444185 4.775525 5.062395 11.470372 20 C 4.826488 4.347799 3.566401 4.539215 11.488872 21 C 5.803497 4.364698 3.775942 2.407843 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870163 23 C 9.185321 7.243985 7.167335 2.302057 7.769844 24 C 9.314499 7.569925 7.250390 1.377245 6.861856 25 C 10.647100 8.982380 8.576080 2.457541 5.387463 26 C 11.821629 10.041737 9.746741 3.742254 4.826925 27 C 13.057447 11.341454 10.977526 4.877228 3.506010 28 C 13.241544 11.693431 11.178498 5.071668 2.591397 29 C 12.211891 10.805460 10.181036 4.217660 3.507820 30 C 10.884082 9.434172 8.843582 2.833514 4.829293 31 C 14.601723 13.098211 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349025 14.522949 34 H 5.892760 4.291824 4.494391 4.141988 11.258994 35 H 7.542643 7.051209 6.639947 5.535677 11.013608 36 H 6.064794 4.910207 4.056507 2.556916 9.689379 37 H 10.036756 8.013098 8.054161 3.344692 7.737967 38 H 11.858784 9.955404 9.802874 4.102064 5.627721 39 H 13.965199 12.178879 11.884068 5.842889 3.486026 40 H 12.533815 11.280696 10.550627 4.846734 3.489227 41 H 10.109250 8.807023 8.109483 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152066 2.772478 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744129 4.148311 2.689486 1.559411 0.000000 16 C 5.148382 5.061361 3.900196 2.590412 1.483027 17 C 5.898665 5.761665 4.990704 3.821323 2.454547 18 C 6.479626 5.908821 5.304311 4.364642 2.818376 19 C 5.932118 4.986503 4.493242 3.867052 2.425010 20 C 4.977464 3.930408 3.169660 2.667489 1.472953 21 C 5.512549 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869493 2.619200 2.688720 23 C 8.499791 8.397629 6.063996 4.791332 4.901584 24 C 8.811844 8.385923 6.018478 4.834574 4.749234 25 C 10.215347 9.658315 7.290812 6.184999 5.984881 26 C 11.294862 10.883488 8.486371 7.339916 7.198782 27 C 12.588240 12.073652 9.681880 8.584749 8.372981 28 C 12.909456 12.179305 9.844641 8.843415 8.523553 29 C 11.984574 11.104840 8.841256 7.917959 7.532617 30 C 10.620211 9.802118 7.517137 6.550545 6.205280 31 C 14.306909 13.515001 11.200006 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530133 33 H 3.148471 1.079844 2.882886 4.049548 4.422062 34 H 5.199252 5.469871 4.173249 2.767722 2.221494 35 H 7.546487 6.960216 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217590 11.002631 8.605292 7.405458 7.369526 39 H 13.435918 13.014550 10.605645 9.483115 9.308608 40 H 12.417393 11.380489 9.210880 8.390240 7.932165 41 H 9.948692 8.986636 6.786937 5.913919 5.502128 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126238 4.172572 4.688773 4.610252 3.885673 23 C 4.788632 5.656901 6.389666 6.669599 6.161577 24 C 4.880502 5.632734 6.062412 6.221655 5.788345 25 C 6.132398 6.712392 6.954231 7.133693 6.846960 26 C 7.190464 7.746804 8.098716 8.398012 8.142814 27 C 8.396762 8.852440 9.070964 9.366377 9.200271 28 C 8.689679 9.057740 9.053348 9.246471 9.153801 29 C 7.843652 8.196890 8.050572 8.119746 8.027957 30 C 6.538175 6.990920 6.941546 6.986777 6.796244 31 C 10.051282 10.348526 10.260617 10.456203 10.431044 32 H 5.705344 6.392953 7.101173 6.700073 5.841432 33 H 5.500761 6.100505 5.994811 4.900386 3.901556 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701234 2.720763 37 H 5.620431 6.437494 7.258114 7.640157 7.172853 38 H 7.230371 7.850364 8.385003 8.760463 8.453170 39 H 9.249851 9.700207 9.989659 10.349479 10.190801 40 H 8.343202 8.616582 8.292773 8.270844 8.245857 41 H 5.999435 6.438403 6.245484 6.145782 5.942126 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014563 6.460577 8.787326 8.611685 9.788201 34 H 2.965313 3.098462 4.346626 4.736679 6.078043 35 H 4.883922 5.320167 6.782432 6.368737 7.078878 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074259 12.194204 12.177213 11.026457 9.779196 34 H 6.994308 8.272519 8.735494 8.028440 6.704178 35 H 8.162331 9.020990 8.932696 7.958656 6.975327 36 H 6.258313 7.315365 7.290564 6.190833 4.903150 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730520 9.738334 8.632245 7.368987 43 H 8.453550 9.654830 9.879104 8.944845 7.635907 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127852 5.620327 6.061141 0.000000 35 H 10.054892 8.139813 6.990102 4.186910 0.000000 36 H 8.604307 6.918890 4.896919 3.974029 5.129433 37 H 6.632312 9.730597 9.760251 5.052149 7.595449 38 H 4.580447 11.775508 11.294084 6.874549 8.503392 39 H 2.671845 14.059699 13.176102 9.046138 9.917092 40 H 2.673134 13.268598 11.201488 8.646748 8.143483 41 H 4.596565 10.791824 8.889455 6.311264 6.326842 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231945 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500079 6.336047 4.949237 4.294403 0.000000 41 H 4.083748 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875024 10.707086 8.879310 43 H 3.185548 6.905734 8.517525 10.538159 9.360296 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982793 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987410842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000022 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2347 1528. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000819 0.000000136 -0.000000286 2 9 0.000000521 0.000001527 -0.000000212 3 9 0.000001123 -0.000000261 0.000000321 4 8 -0.000000514 -0.000000174 -0.000000109 5 1 -0.000000502 -0.000000118 -0.000000127 6 7 0.000000426 -0.000000526 0.000000416 7 7 -0.000000285 -0.000000530 0.000000001 8 7 0.000000223 -0.000000514 0.000000263 9 7 -0.000000118 -0.000000134 -0.000000087 10 7 -0.000000131 0.000000007 -0.000000049 11 6 0.000000056 -0.000000235 -0.000000001 12 6 0.000000569 -0.000000639 0.000000096 13 6 0.000000119 -0.000000716 0.000000242 14 6 -0.000000028 -0.000000392 0.000000087 15 6 0.000000449 0.000000132 0.000000212 16 6 0.000000063 0.000000597 -0.000000162 17 6 0.000000347 0.000001103 -0.000000186 18 6 0.000001140 0.000001024 0.000000083 19 6 0.000000993 0.000000322 0.000000270 20 6 0.000000753 0.000000329 0.000000158 21 6 0.000000043 -0.000000227 0.000000151 22 6 -0.000000294 -0.000000035 -0.000000041 23 6 -0.000000925 0.000000169 -0.000000323 24 6 -0.000000496 0.000000060 -0.000000179 25 6 -0.000000434 0.000000031 -0.000000137 26 6 -0.000000800 0.000000161 -0.000000256 27 6 -0.000000706 0.000000121 -0.000000262 28 6 -0.000000266 0.000000011 -0.000000123 29 6 0.000000085 -0.000000091 0.000000016 30 6 0.000000008 -0.000000078 0.000000033 31 6 -0.000000213 0.000000043 0.000000012 32 1 -0.000000196 -0.000000153 0.000000004 33 1 0.000000857 -0.000000867 0.000000488 34 1 -0.000000185 0.000000641 -0.000000225 35 1 0.000001234 0.000001175 0.000000043 36 1 0.000000322 -0.000000479 0.000000204 37 1 -0.000001237 0.000000308 -0.000000436 38 1 -0.000001104 0.000000274 -0.000000399 39 1 -0.000000964 0.000000263 -0.000000346 40 1 0.000000393 -0.000000215 0.000000174 41 1 0.000000251 -0.000000206 0.000000121 42 1 0.000000439 -0.000000821 0.000000347 43 1 -0.000000198 -0.000001025 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= 1.36D-12 DEPred=-7.58D-12 R=-1.80D-01 Trust test=-1.80D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00280 0.00295 0.00635 0.01065 Eigenvalues --- 0.01316 0.01525 0.01585 0.01605 0.01819 Eigenvalues --- 0.01908 0.01911 0.02004 0.02105 0.02121 Eigenvalues --- 0.02127 0.02168 0.02175 0.02205 0.02214 Eigenvalues --- 0.02230 0.02235 0.02251 0.02328 0.02402 Eigenvalues --- 0.02517 0.02553 0.02593 0.02610 0.02755 Eigenvalues --- 0.02905 0.03866 0.04709 0.05158 0.05741 Eigenvalues --- 0.05871 0.05901 0.06628 0.06807 0.07572 Eigenvalues --- 0.08394 0.08463 0.09271 0.10412 0.12017 Eigenvalues --- 0.13029 0.14668 0.15587 0.15846 0.15994 Eigenvalues --- 0.16001 0.16005 0.16010 0.16046 0.16128 Eigenvalues --- 0.16644 0.17789 0.18833 0.19894 0.21019 Eigenvalues --- 0.21891 0.22407 0.22785 0.22916 0.23857 Eigenvalues --- 0.23914 0.24297 0.24363 0.24547 0.24999 Eigenvalues --- 0.25220 0.25876 0.26171 0.27075 0.28022 Eigenvalues --- 0.29063 0.29734 0.30842 0.31855 0.32616 Eigenvalues --- 0.33170 0.34110 0.34372 0.35026 0.35081 Eigenvalues --- 0.35323 0.35375 0.35414 0.35468 0.35487 Eigenvalues --- 0.35512 0.35625 0.35687 0.35774 0.35912 Eigenvalues --- 0.36022 0.36432 0.36658 0.41177 0.41505 Eigenvalues --- 0.42693 0.42804 0.44505 0.46088 0.46364 Eigenvalues --- 0.46908 0.48355 0.48604 0.49089 0.49923 Eigenvalues --- 0.50555 0.51563 0.51898 0.52668 0.53628 Eigenvalues --- 0.54660 0.56263 0.57241 0.59119 0.60353 Eigenvalues --- 0.64841 0.67889 1.30990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.94345203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27782 0.72218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00131 D92 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 -0.00000 0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 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 0.000012 0.000004 NO Predicted change in Energy=-1.076964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683747 5.295346 7.292380 2 9 0 -1.137257 7.903311 3.757340 3 9 0 3.818464 9.714437 3.897124 4 8 0 3.133855 5.686785 4.876759 5 1 0 3.390439 5.429202 3.965272 6 7 0 5.357702 7.367964 0.980742 7 7 0 4.538672 5.974593 2.543785 8 7 0 5.011177 7.105339 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404182 9.354714 15.459119 11 6 0 4.766605 6.183693 1.261113 12 6 0 5.489159 7.921419 2.171407 13 6 0 4.924871 7.275087 4.562739 14 6 0 3.516369 7.001176 5.052424 15 6 0 2.372904 8.051390 4.906472 16 6 0 1.033187 7.531621 4.539909 17 6 0 0.076982 8.365170 4.097097 18 6 0 0.271867 9.797759 4.214309 19 6 0 1.548588 10.216229 4.189080 20 6 0 2.585784 9.405065 4.366253 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263961 6.939205 7.351955 23 6 0 1.049620 5.495462 8.874051 24 6 0 1.314162 6.747657 9.348831 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268692 6.511995 11.616542 27 6 0 -0.078719 7.037701 12.848058 28 6 0 0.241588 8.363918 13.153334 29 6 0 0.910770 9.151749 12.213428 30 6 0 1.253384 8.616122 10.983739 31 6 0 -0.115860 8.912707 14.429320 32 1 0 4.496758 5.456334 0.509056 33 1 0 5.909635 8.892027 2.388625 34 1 0 0.829906 6.474759 4.644883 35 1 0 -0.578229 10.415040 4.498065 36 1 0 3.615491 8.436265 6.690835 37 1 0 0.527460 4.685070 9.359726 38 1 0 0.014834 5.481093 11.398241 39 1 0 -0.596959 6.426352 13.577654 40 1 0 1.158759 10.179906 12.450634 41 1 0 1.771593 9.219654 10.249402 42 1 0 5.255226 8.280346 4.805183 43 1 0 5.586397 6.550788 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083825 4.047280 4.790700 4.066490 7 N 5.582215 6.116276 4.041863 2.738450 1.906965 8 N 5.633753 6.232458 2.971638 2.935216 2.479351 9 N 2.563262 5.673812 5.372877 4.200643 5.166706 10 N 9.355936 11.814211 12.314214 11.745541 12.724673 11 C 6.831497 6.636552 4.507070 3.998210 3.126590 12 C 6.899404 6.813582 2.997371 4.226107 3.719371 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633794 2.404867 3.561727 5.052714 5.373248 19 C 5.819263 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438743 24 C 2.544561 6.213675 6.692864 4.943295 5.918780 25 C 3.990885 7.240334 7.745843 6.397005 7.375183 26 C 4.709670 8.104289 9.079975 7.369858 8.334247 27 C 6.083391 9.192983 10.122855 8.699840 9.670895 28 C 6.771022 9.507789 10.014757 9.167003 10.146344 29 C 6.299686 8.789677 8.827923 8.412775 9.382866 30 C 4.983863 7.644874 7.616170 7.029395 7.998896 31 C 8.201207 10.768160 11.271594 10.593330 11.572607 32 H 7.345232 6.948465 5.483660 4.581205 3.629065 33 H 7.405474 7.246352 2.706459 4.916233 4.563258 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255877 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281450 6.152277 38 H 4.435974 8.098013 9.415708 7.231896 8.163726 39 H 6.781258 9.945446 11.136433 9.495868 10.454259 40 H 7.123350 9.275124 8.969572 9.025116 9.977522 41 H 4.914456 7.234709 6.692229 6.572838 7.515215 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675122 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306695 14 C 4.483707 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819153 3.322577 3.615662 10.989505 16 C 5.603203 4.324034 4.244564 4.046865 11.163281 17 C 6.212254 5.294744 5.184987 4.846561 11.415176 18 C 6.498121 5.967652 5.559057 5.113906 11.273822 19 C 5.737194 5.444178 4.775524 5.062393 11.470366 20 C 4.826489 4.347793 3.566400 4.539214 11.488869 21 C 5.803499 4.364697 3.775942 2.407843 9.942344 22 C 7.095591 5.405856 5.046439 1.298653 8.870163 23 C 9.185323 7.243985 7.167335 2.302057 7.769844 24 C 9.314500 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821631 10.041735 9.746740 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693431 11.178499 5.071668 2.591397 29 C 12.211893 10.805461 10.181039 4.217660 3.507820 30 C 10.884084 9.434173 8.843585 2.833515 4.829293 31 C 14.601725 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892765 4.291821 4.494392 4.141985 11.258988 35 H 7.542646 7.051203 6.639946 5.535673 11.013596 36 H 6.064795 4.910206 4.056507 2.556917 9.689381 37 H 10.036759 8.013098 8.054161 3.344692 7.737966 38 H 11.858785 9.955402 9.802871 4.102064 5.627721 39 H 13.965200 12.178877 11.884066 5.842889 3.486026 40 H 12.533817 11.280697 10.550631 4.846734 3.489227 41 H 10.109252 8.807024 8.109488 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772480 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148315 2.689486 1.559411 0.000000 16 C 5.148380 5.061366 3.900196 2.590412 1.483027 17 C 5.898662 5.761672 4.990704 3.821323 2.454547 18 C 6.479623 5.908827 5.304311 4.364642 2.818376 19 C 5.932114 4.986508 4.493242 3.867052 2.425010 20 C 4.977460 3.930412 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397631 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294862 10.883489 8.486368 7.339915 7.198784 27 C 12.588240 12.073654 9.681879 8.584749 8.372981 28 C 12.909457 12.179307 9.844643 8.843416 8.523550 29 C 11.984574 11.104843 8.841261 7.917960 7.532611 30 C 10.620211 9.802122 7.517142 6.550546 6.205274 31 C 14.306909 13.515003 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897948 5.530130 33 H 3.148471 1.079844 2.882886 4.049551 4.422069 34 H 5.199252 5.469877 4.173250 2.767722 2.221494 35 H 7.546483 6.960221 6.336213 5.359805 3.803002 36 H 5.990078 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217590 11.002630 8.605286 7.405457 7.369531 39 H 13.435918 13.014551 10.605642 9.483114 9.308611 40 H 12.417393 11.380494 9.210888 8.390242 7.932157 41 H 9.948692 8.986640 6.786945 5.913921 5.502119 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788632 5.656901 6.389667 6.669600 6.161578 24 C 4.880500 5.632732 6.062410 6.221654 5.788345 25 C 6.132395 6.712387 6.954227 7.133691 6.846959 26 C 7.190468 7.746810 8.098722 8.398016 8.142817 27 C 8.396764 8.852442 9.070968 9.366380 9.200273 28 C 8.689674 9.057732 9.053340 9.246467 9.153799 29 C 7.843640 8.196873 8.050554 8.119735 8.027951 30 C 6.538163 6.990904 6.941529 6.986765 6.796238 31 C 10.051276 10.348517 10.260609 10.456198 10.431041 32 H 5.705341 6.392948 7.101167 6.700066 5.841427 33 H 5.500770 6.100516 5.994822 4.900396 3.901564 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720763 37 H 5.620431 6.437494 7.258115 7.640157 7.172854 38 H 7.230382 7.850379 8.385019 8.760474 8.453177 39 H 9.249856 9.700215 9.989668 10.349486 10.190805 40 H 8.343186 8.616559 8.292747 8.270826 8.245847 41 H 5.999417 6.438377 6.245456 6.145762 5.942115 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965312 3.098461 4.346626 4.736676 6.078040 35 H 4.883921 5.320166 6.782433 6.368735 7.078874 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051763 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074261 12.194206 12.177217 11.026462 9.779202 34 H 6.994310 8.272520 8.735489 8.028429 6.704167 35 H 8.162338 9.020994 8.932686 7.958634 6.975306 36 H 6.258312 7.315365 7.290565 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730519 9.738336 8.632250 7.368992 43 H 8.453546 9.654829 9.879108 8.944855 7.635917 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127846 5.620326 6.061149 0.000000 35 H 10.054880 8.139807 6.990113 4.186910 0.000000 36 H 8.604308 6.918889 4.896921 3.974029 5.129433 37 H 6.632312 9.730598 9.760253 5.052148 7.595450 38 H 4.580447 11.775508 11.294083 6.874558 8.503410 39 H 2.671845 14.059699 13.176103 9.046142 9.917103 40 H 2.673134 13.268597 11.201495 8.646734 8.143450 41 H 4.596565 10.791822 8.889463 6.311247 6.326807 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949237 4.294403 0.000000 41 H 4.083754 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875018 10.707083 8.879318 43 H 3.185548 6.905733 8.517516 10.538154 9.360310 41 42 43 41 H 0.000000 42 H 6.531272 0.000000 43 H 6.982809 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988314852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000007 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2155 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000824 0.000000132 -0.000000259 2 9 0.000000395 0.000001499 -0.000000259 3 9 0.000001018 -0.000000261 0.000000377 4 8 -0.000000498 -0.000000093 -0.000000111 5 1 -0.000000492 -0.000000155 -0.000000139 6 7 0.000000430 -0.000000439 0.000000247 7 7 -0.000000124 -0.000000333 0.000000045 8 7 0.000000218 -0.000000576 0.000000186 9 7 -0.000000142 -0.000000107 -0.000000027 10 7 -0.000000138 0.000000030 0.000000022 11 6 -0.000000009 -0.000000422 0.000000110 12 6 0.000000466 -0.000000671 0.000000376 13 6 0.000000079 -0.000000730 0.000000159 14 6 -0.000000063 -0.000000250 0.000000080 15 6 0.000000342 0.000000149 0.000000019 16 6 0.000000185 0.000000647 -0.000000094 17 6 0.000000528 0.000000987 -0.000000085 18 6 0.000000986 0.000000937 0.000000060 19 6 0.000001194 0.000000541 0.000000227 20 6 0.000000835 0.000000039 0.000000241 21 6 0.000000086 -0.000000246 0.000000102 22 6 -0.000000282 -0.000000060 -0.000000082 23 6 -0.000000923 0.000000179 -0.000000327 24 6 -0.000000519 0.000000034 -0.000000162 25 6 -0.000000433 0.000000031 -0.000000147 26 6 -0.000000858 0.000000182 -0.000000274 27 6 -0.000000739 0.000000229 -0.000000259 28 6 -0.000000279 0.000000041 -0.000000046 29 6 0.000000098 -0.000000165 0.000000105 30 6 0.000000057 -0.000000088 0.000000066 31 6 -0.000000163 -0.000000046 -0.000000207 32 1 -0.000000178 -0.000000164 -0.000000036 33 1 0.000000850 -0.000000851 0.000000460 34 1 -0.000000184 0.000000729 -0.000000237 35 1 0.000001196 0.000001215 0.000000044 36 1 0.000000305 -0.000000494 0.000000208 37 1 -0.000001223 0.000000320 -0.000000439 38 1 -0.000001172 0.000000297 -0.000000430 39 1 -0.000001023 0.000000283 -0.000000392 40 1 0.000000466 -0.000000248 0.000000190 41 1 0.000000315 -0.000000227 0.000000146 42 1 0.000000426 -0.000000876 0.000000346 43 1 -0.000000210 -0.000001000 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000058 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities 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 20 21 22 23 24 118 DE= 1.59D-11 DEPred=-1.08D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00277 0.00381 0.00760 0.01061 Eigenvalues --- 0.01322 0.01503 0.01592 0.01692 0.01819 Eigenvalues --- 0.01906 0.01912 0.02013 0.02097 0.02118 Eigenvalues --- 0.02125 0.02171 0.02178 0.02211 0.02221 Eigenvalues --- 0.02234 0.02247 0.02270 0.02329 0.02422 Eigenvalues --- 0.02514 0.02553 0.02583 0.02617 0.02761 Eigenvalues --- 0.02996 0.03940 0.04437 0.05054 0.05722 Eigenvalues --- 0.05881 0.05913 0.06652 0.06796 0.07588 Eigenvalues --- 0.08455 0.08722 0.09253 0.10542 0.12347 Eigenvalues --- 0.13032 0.14013 0.15738 0.15839 0.15993 Eigenvalues --- 0.16001 0.16007 0.16010 0.16042 0.16104 Eigenvalues --- 0.16701 0.17829 0.18774 0.19934 0.21031 Eigenvalues --- 0.22000 0.22384 0.22813 0.22929 0.23854 Eigenvalues --- 0.23917 0.24321 0.24388 0.24558 0.24999 Eigenvalues --- 0.25179 0.25906 0.25961 0.27043 0.28034 Eigenvalues --- 0.28997 0.29780 0.30944 0.31859 0.32602 Eigenvalues --- 0.33206 0.34037 0.34367 0.35037 0.35090 Eigenvalues --- 0.35315 0.35377 0.35403 0.35458 0.35477 Eigenvalues --- 0.35516 0.35626 0.35699 0.35803 0.35913 Eigenvalues --- 0.36023 0.36439 0.36642 0.41086 0.42111 Eigenvalues --- 0.42749 0.43276 0.45185 0.46089 0.46392 Eigenvalues --- 0.46887 0.48372 0.48572 0.49496 0.49758 Eigenvalues --- 0.50374 0.51673 0.51903 0.52706 0.53772 Eigenvalues --- 0.54683 0.56244 0.57490 0.59112 0.60604 Eigenvalues --- 0.64847 0.67907 1.29954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.00244308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34618 0.65382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 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0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.475492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295349 7.292378 2 9 0 -1.137258 7.903304 3.757333 3 9 0 3.818459 9.714439 3.897121 4 8 0 3.133857 5.686786 4.876760 5 1 0 3.390445 5.429202 3.965275 6 7 0 5.357703 7.367963 0.980744 7 7 0 4.538683 5.974590 2.543790 8 7 0 5.011179 7.105341 3.122093 9 7 0 2.005100 7.550184 8.468286 10 7 0 -0.404169 9.354710 15.459125 11 6 0 4.766615 6.183689 1.261118 12 6 0 5.489156 7.921422 2.171408 13 6 0 4.924870 7.275092 4.562742 14 6 0 3.516367 7.001179 5.052424 15 6 0 2.372900 8.051390 4.906469 16 6 0 1.033186 7.531618 4.539905 17 6 0 0.076979 8.365166 4.097092 18 6 0 0.271861 9.797755 4.214304 19 6 0 1.548581 10.216227 4.189076 20 6 0 2.585779 9.405066 4.366250 21 6 0 3.014534 7.630053 6.283711 22 6 0 2.263957 6.939207 7.351953 23 6 0 1.049616 5.495464 8.874049 24 6 0 1.314159 6.747659 9.348830 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268680 6.511999 11.616538 27 6 0 -0.078728 7.037704 12.848055 28 6 0 0.241593 8.363917 13.153336 29 6 0 0.910786 9.151744 12.213435 30 6 0 1.253397 8.616118 10.983745 31 6 0 -0.115851 8.912704 14.429324 32 1 0 4.496773 5.456326 0.509062 33 1 0 5.909625 8.892034 2.388624 34 1 0 0.829906 6.474756 4.644878 35 1 0 -0.578236 10.415034 4.498059 36 1 0 3.615484 8.436269 6.690834 37 1 0 0.527457 4.685071 9.359725 38 1 0 0.014811 5.481101 11.398231 39 1 0 -0.596976 6.426358 13.577647 40 1 0 1.158786 10.179898 12.450646 41 1 0 1.771613 9.219647 10.249411 42 1 0 5.255222 8.280352 4.805184 43 1 0 5.586397 6.550795 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163770 4.307099 0.981322 0.000000 6 N 7.591471 7.083824 4.047280 4.790698 4.066488 7 N 5.582216 6.116284 4.041868 2.738451 1.906965 8 N 5.633754 6.232460 2.971640 2.935216 2.479350 9 N 2.563262 5.673815 5.372878 4.200643 5.166707 10 N 9.355936 11.814225 12.314216 11.745541 12.724673 11 C 6.831497 6.636557 4.507073 3.998209 3.126589 12 C 6.899403 6.813579 2.997370 4.226105 3.719370 13 C 4.677094 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965993 16 C 3.605584 2.336963 3.596613 2.815971 3.210455 17 C 4.713313 1.342804 3.982361 4.138369 4.429031 18 C 5.633791 2.404866 3.561727 5.052715 5.373252 19 C 5.819261 3.570679 2.342941 4.847870 5.134020 20 C 5.125004 4.060428 1.354730 3.792969 4.076243 21 C 2.870411 4.867713 3.269063 2.402090 3.218726 22 C 1.744267 5.041730 4.696196 2.907209 3.875394 23 C 1.715764 6.063076 7.087740 4.512093 5.438744 24 C 2.544561 6.213678 6.692865 4.943295 5.918781 25 C 3.990885 7.240340 7.745845 6.397005 7.375183 26 C 4.709671 8.104288 9.079975 7.369859 8.334248 27 C 6.083392 9.192985 10.122855 8.699841 9.670896 28 C 6.771022 9.507800 10.014759 9.167002 10.146344 29 C 6.299686 8.789695 8.827926 8.412775 9.382866 30 C 4.983863 7.644891 7.616173 7.029394 7.998895 31 C 8.201207 10.768173 11.271596 10.593330 11.572607 32 H 7.345232 6.948473 5.483665 4.581205 3.629064 33 H 7.405473 7.246345 2.706454 4.916231 4.563256 34 H 3.021472 2.588092 4.470585 2.445987 2.848052 35 H 6.255873 2.677680 4.492537 6.023237 6.394749 36 H 3.736156 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281451 6.152277 38 H 4.435974 8.098003 9.415707 7.231897 8.163727 39 H 6.781259 9.945443 11.136433 9.495869 10.454260 40 H 7.123350 9.275148 8.969576 9.025115 9.977521 41 H 4.914456 7.234733 6.692233 6.572837 7.515215 42 H 5.277485 6.488757 2.223842 3.351403 3.508832 43 H 4.675124 6.978205 3.801615 2.605730 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149486 0.000000 10 N 15.708910 14.235970 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206049 14.606471 13 C 3.609249 2.432408 1.453180 4.884057 12.306691 14 C 4.483706 2.896939 2.443663 3.775375 11.367020 15 C 4.978698 3.819157 3.322578 3.615664 10.989508 16 C 5.603201 4.324039 4.244565 4.046868 11.163289 17 C 6.212253 5.294752 5.184989 4.846564 11.415187 18 C 6.498122 5.967660 5.559060 5.113907 11.273832 19 C 5.737196 5.444186 4.775526 5.062394 11.470372 20 C 4.826489 4.347799 3.566402 4.539215 11.488873 21 C 5.803498 4.364698 3.775943 2.407842 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870162 23 C 9.185322 7.243986 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250390 1.377245 6.861856 25 C 10.647101 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041737 9.746740 3.742254 4.826925 27 C 13.057447 11.341453 10.977526 4.877228 3.506010 28 C 13.241545 11.693431 11.178497 5.071668 2.591397 29 C 12.211892 10.805460 10.181036 4.217660 3.507820 30 C 10.884082 9.434172 8.843582 2.833514 4.829293 31 C 14.601723 13.098210 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349025 14.522949 34 H 5.892762 4.291825 4.494392 4.141989 11.258996 35 H 7.542647 7.051211 6.639949 5.535675 11.013607 36 H 6.064795 4.910207 4.056507 2.556916 9.689379 37 H 10.036757 8.013099 8.054161 3.344692 7.737967 38 H 11.858785 9.955404 9.802873 4.102064 5.627721 39 H 13.965200 12.178879 11.884067 5.842889 3.486026 40 H 12.533815 11.280696 10.550627 4.846734 3.489227 41 H 10.109251 8.807023 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152066 2.772478 2.082459 5.053926 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744129 4.148313 2.689486 1.559411 0.000000 16 C 5.148383 5.061363 3.900197 2.590412 1.483027 17 C 5.898667 5.761669 4.990705 3.821323 2.454547 18 C 6.479629 5.908825 5.304312 4.364642 2.818376 19 C 5.932120 4.986506 4.493242 3.867052 2.425010 20 C 4.977465 3.930410 3.169660 2.667490 1.472953 21 C 5.512549 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869493 2.619200 2.688719 23 C 8.499792 8.397630 6.063996 4.791332 4.901585 24 C 8.811845 8.385924 6.018477 4.834574 4.749234 25 C 10.215348 9.658315 7.290811 6.184999 5.984882 26 C 11.294863 10.883488 8.486369 7.339916 7.198784 27 C 12.588241 12.073652 9.681878 8.584749 8.372982 28 C 12.909457 12.179305 9.844640 8.843415 8.523553 29 C 11.984574 11.104840 8.841256 7.917959 7.532616 30 C 10.620211 9.802119 7.517137 6.550545 6.205279 31 C 14.306909 13.515001 11.200004 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882886 4.049549 4.422064 34 H 5.199253 5.469873 4.173250 2.767722 2.221494 35 H 7.546490 6.960220 6.336214 5.359805 3.803002 36 H 5.990078 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217590 11.002631 8.605289 7.405458 7.369528 39 H 13.435918 13.014550 10.605643 9.483114 9.308611 40 H 12.417393 11.380490 9.210880 8.390240 7.932164 41 H 9.948693 8.986637 6.786938 5.913919 5.502126 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636593 2.647860 22 C 3.126238 4.172571 4.688772 4.610251 3.885673 23 C 4.788633 5.656901 6.389666 6.669598 6.161578 24 C 4.880503 5.632734 6.062411 6.221654 5.788345 25 C 6.132399 6.712392 6.954230 7.133693 6.846961 26 C 7.190468 7.746808 8.098719 8.398014 8.142816 27 C 8.396765 8.852444 9.070967 9.366379 9.200273 28 C 8.689681 9.057740 9.053348 9.246471 9.153802 29 C 7.843651 8.196887 8.050568 8.119744 8.027957 30 C 6.538173 6.990917 6.941542 6.986774 6.796243 31 C 10.051284 10.348527 10.260617 10.456203 10.431045 32 H 5.705345 6.392956 7.101176 6.700075 5.841433 33 H 5.500764 6.100509 5.994816 4.900390 3.901558 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258114 7.640156 7.172854 38 H 7.230377 7.850371 8.385009 8.760467 8.453173 39 H 9.249855 9.700213 9.989664 10.349483 10.190804 40 H 8.343200 8.616578 8.292767 8.270840 8.245856 41 H 5.999431 6.438396 6.245476 6.145776 5.942123 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349120 9.047510 9.483569 10.918475 33 H 5.014564 6.460578 8.787327 8.611686 9.788201 34 H 2.965313 3.098463 4.346628 4.736680 6.078045 35 H 4.883920 5.320165 6.782430 6.368735 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206920 7.346847 43 H 3.051762 4.063336 6.029626 6.067309 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654241 12.787015 11.411518 33 H 11.074259 12.194204 12.177214 11.026457 9.779197 34 H 6.994312 8.272523 8.735497 8.028440 6.704178 35 H 8.162334 9.020993 8.932695 7.958651 6.975321 36 H 6.258312 7.315364 7.290563 6.190833 4.903150 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730518 9.738332 8.632244 7.368987 43 H 8.453546 9.654827 9.879101 8.944845 7.635907 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127854 5.620328 6.061143 0.000000 35 H 10.054891 8.139816 6.990107 4.186910 0.000000 36 H 8.604306 6.918890 4.896919 3.974030 5.129431 37 H 6.632312 9.730598 9.760252 5.052151 7.595448 38 H 4.580447 11.775508 11.294083 6.874555 8.503398 39 H 2.671845 14.059700 13.176102 9.046143 9.917097 40 H 2.673134 13.268598 11.201489 8.646747 8.143474 41 H 4.596565 10.791824 8.889457 6.311261 6.326831 42 H 11.039582 5.196829 2.577239 4.782186 6.219360 43 H 11.231943 4.791810 3.555718 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500080 6.336046 4.949237 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875021 10.707084 8.879310 43 H 3.185547 6.905733 8.517520 10.538154 9.360296 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982795 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986197668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2477. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3258 327. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000849 0.000000113 -0.000000286 2 9 0.000000328 0.000001468 -0.000000268 3 9 0.000000975 -0.000000272 0.000000371 4 8 -0.000000489 -0.000000106 -0.000000101 5 1 -0.000000502 -0.000000107 -0.000000117 6 7 0.000000480 -0.000000507 0.000000190 7 7 -0.000000234 -0.000000289 0.000000059 8 7 0.000000168 -0.000000641 0.000000178 9 7 -0.000000204 -0.000000094 0.000000030 10 7 -0.000000135 -0.000000003 -0.000000091 11 6 -0.000000036 -0.000000320 0.000000105 12 6 0.000000548 -0.000000727 0.000000419 13 6 0.000000076 -0.000000731 0.000000214 14 6 -0.000000013 -0.000000227 0.000000013 15 6 0.000000297 0.000000111 -0.000000018 16 6 0.000000222 0.000000653 -0.000000087 17 6 0.000000592 0.000001037 -0.000000054 18 6 0.000000958 0.000000875 0.000000049 19 6 0.000001219 0.000000597 0.000000200 20 6 0.000000894 0.000000037 0.000000272 21 6 0.000000075 -0.000000252 0.000000064 22 6 -0.000000237 -0.000000109 -0.000000058 23 6 -0.000000890 0.000000206 -0.000000297 24 6 -0.000000497 0.000000037 -0.000000161 25 6 -0.000000425 0.000000039 -0.000000135 26 6 -0.000000749 0.000000169 -0.000000293 27 6 -0.000000696 0.000000140 -0.000000253 28 6 -0.000000282 0.000000015 -0.000000105 29 6 0.000000063 -0.000000092 0.000000025 30 6 -0.000000020 -0.000000127 0.000000001 31 6 -0.000000207 0.000000044 0.000000027 32 1 -0.000000202 -0.000000139 -0.000000031 33 1 0.000000879 -0.000000847 0.000000458 34 1 -0.000000187 0.000000734 -0.000000231 35 1 0.000001195 0.000001230 0.000000063 36 1 0.000000323 -0.000000483 0.000000210 37 1 -0.000001229 0.000000324 -0.000000460 38 1 -0.000001110 0.000000280 -0.000000395 39 1 -0.000000978 0.000000263 -0.000000347 40 1 0.000000396 -0.000000208 0.000000176 41 1 0.000000258 -0.000000203 0.000000133 42 1 0.000000419 -0.000000888 0.000000341 43 1 -0.000000195 -0.000001000 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000048 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 DE= -2.86D-11 DEPred=-1.48D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00248 0.00294 0.00658 0.01088 Eigenvalues --- 0.01320 0.01526 0.01569 0.01615 0.01820 Eigenvalues --- 0.01910 0.01913 0.01997 0.02108 0.02123 Eigenvalues --- 0.02128 0.02169 0.02177 0.02209 0.02212 Eigenvalues --- 0.02232 0.02240 0.02256 0.02349 0.02395 Eigenvalues --- 0.02519 0.02554 0.02598 0.02612 0.02750 Eigenvalues --- 0.02915 0.03856 0.04672 0.05246 0.05751 Eigenvalues --- 0.05876 0.05958 0.06619 0.06812 0.07538 Eigenvalues --- 0.08322 0.08497 0.09271 0.10409 0.11970 Eigenvalues --- 0.12994 0.15301 0.15634 0.15877 0.15993 Eigenvalues --- 0.16001 0.16006 0.16011 0.16056 0.16211 Eigenvalues --- 0.16727 0.17791 0.18853 0.20032 0.21012 Eigenvalues --- 0.21865 0.22427 0.22810 0.22926 0.23871 Eigenvalues --- 0.23945 0.24320 0.24408 0.24556 0.24999 Eigenvalues --- 0.25230 0.25876 0.26485 0.27096 0.28034 Eigenvalues --- 0.29361 0.29749 0.30923 0.31895 0.32680 Eigenvalues --- 0.33189 0.34288 0.34430 0.35042 0.35103 Eigenvalues --- 0.35315 0.35375 0.35414 0.35471 0.35506 Eigenvalues --- 0.35564 0.35668 0.35721 0.35772 0.35914 Eigenvalues --- 0.36023 0.36421 0.36782 0.41187 0.41775 Eigenvalues --- 0.42714 0.42902 0.44354 0.46090 0.46372 Eigenvalues --- 0.46968 0.48491 0.48879 0.49004 0.50033 Eigenvalues --- 0.51179 0.51646 0.51913 0.52652 0.53722 Eigenvalues --- 0.54699 0.56313 0.57475 0.59099 0.60441 Eigenvalues --- 0.64849 0.67763 1.33745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.15343892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57685 0.42315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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D109 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000008 0.000004 NO Predicted change in Energy=-5.206892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295344 7.292384 2 9 0 -1.137258 7.903304 3.757346 3 9 0 3.818461 9.714437 3.897123 4 8 0 3.133859 5.686784 4.876760 5 1 0 3.390440 5.429203 3.965272 6 7 0 5.357699 7.367967 0.980740 7 7 0 4.538668 5.974597 2.543783 8 7 0 5.011176 7.105342 3.122088 9 7 0 2.005105 7.550182 8.468288 10 7 0 -0.404188 9.354717 15.459115 11 6 0 4.766601 6.183697 1.261111 12 6 0 5.489159 7.921421 2.171405 13 6 0 4.924872 7.275089 4.562738 14 6 0 3.516371 7.001176 5.052424 15 6 0 2.372904 8.051389 4.906473 16 6 0 1.033188 7.531617 4.539913 17 6 0 0.076981 8.365165 4.097101 18 6 0 0.271864 9.797754 4.214312 19 6 0 1.548584 10.216226 4.189081 20 6 0 2.585782 9.405064 4.366253 21 6 0 3.014541 7.630050 6.283713 22 6 0 2.263966 6.939204 7.351956 23 6 0 1.049627 5.495460 8.874054 24 6 0 1.314165 6.747656 9.348833 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268679 6.512000 11.616537 27 6 0 -0.078734 7.037707 12.848052 28 6 0 0.241585 8.363920 13.153332 29 6 0 0.910780 9.151746 12.213432 30 6 0 1.253397 8.616118 10.983744 31 6 0 -0.115865 8.912710 14.429317 32 1 0 4.496751 5.456340 0.509053 33 1 0 5.909637 8.892029 2.388623 34 1 0 0.829908 6.474756 4.644888 35 1 0 -0.578233 10.415034 4.498067 36 1 0 3.615492 8.436266 6.690835 37 1 0 0.527471 4.685066 9.359730 38 1 0 0.014812 5.481101 11.398231 39 1 0 -0.596985 6.426361 13.577643 40 1 0 1.158779 10.179900 12.450641 41 1 0 1.771616 9.219646 10.249411 42 1 0 5.255227 8.280348 4.805181 43 1 0 5.586399 6.550790 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163764 4.307096 0.981322 0.000000 6 N 7.591474 7.083826 4.047279 4.790701 4.066491 7 N 5.582214 6.116272 4.041860 2.738450 1.906964 8 N 5.633753 6.232458 2.971637 2.935217 2.479352 9 N 2.563262 5.673809 5.372876 4.200644 5.166706 10 N 9.355936 11.814203 12.314212 11.745542 12.724673 11 C 6.831497 6.636549 4.507067 3.998211 3.126590 12 C 6.899405 6.813584 2.997372 4.226108 3.719372 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965990 16 C 3.605587 2.336963 3.596613 2.815971 3.210451 17 C 4.713317 1.342805 3.982361 4.138368 4.429025 18 C 5.633796 2.404866 3.561727 5.052714 5.373246 19 C 5.819265 3.570679 2.342941 4.847870 5.134016 20 C 5.125006 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692863 4.943295 5.918780 25 C 3.990885 7.240328 7.745842 6.397005 7.375183 26 C 4.709670 8.104274 9.079972 7.369859 8.334248 27 C 6.083392 9.192968 10.122852 8.699841 9.670896 28 C 6.771022 9.507782 10.014756 9.167003 10.146344 29 C 6.299686 8.789679 8.827922 8.412775 9.382866 30 C 4.983863 7.644878 7.616170 7.029394 7.998895 31 C 8.201207 10.768152 11.271592 10.593330 11.572607 32 H 7.345232 6.948460 5.483656 4.581205 3.629064 33 H 7.405476 7.246358 2.706463 4.916234 4.563259 34 H 3.021473 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281450 6.152277 38 H 4.435974 8.097990 9.415705 7.231897 8.163727 39 H 6.781259 9.945425 11.136430 9.495869 10.454260 40 H 7.123350 9.275131 8.969573 9.025116 9.977521 41 H 4.914456 7.234722 6.692230 6.572838 7.515215 42 H 5.277483 6.488758 2.223842 3.351403 3.508833 43 H 4.675121 6.978204 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819150 3.322576 3.615661 10.989502 16 C 5.603204 4.324030 4.244564 4.046863 11.163276 17 C 6.212254 5.294740 5.184986 4.846558 11.415170 18 C 6.498120 5.967647 5.559056 5.113904 11.273816 19 C 5.737194 5.444174 4.775522 5.062392 11.470361 20 C 4.826488 4.347789 3.566399 4.539213 11.488866 21 C 5.803499 4.364695 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746742 3.742254 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181038 4.217660 3.507820 30 C 10.884083 9.434171 8.843584 2.833514 4.829293 31 C 14.601725 13.098210 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291818 4.494392 4.141982 11.258982 35 H 7.542645 7.051198 6.639945 5.535672 11.013589 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955404 9.802874 4.102064 5.627721 39 H 13.965201 12.178879 11.884069 5.842889 3.486026 40 H 12.533816 11.280695 10.550629 4.846734 3.489227 41 H 10.109252 8.807021 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772482 2.082459 5.053931 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744125 4.148317 2.689486 1.559411 0.000000 16 C 5.148378 5.061369 3.900196 2.590411 1.483027 17 C 5.898659 5.761674 4.990704 3.821323 2.454547 18 C 6.479618 5.908828 5.304311 4.364642 2.818376 19 C 5.932110 4.986509 4.493242 3.867052 2.425010 20 C 4.977457 3.930414 3.169659 2.667489 1.472953 21 C 5.512547 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869494 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294863 10.883491 8.486372 7.339916 7.198780 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909456 12.179308 9.844645 8.843416 8.523548 29 C 11.984573 11.104843 8.841261 7.917960 7.532611 30 C 10.620210 9.802122 7.517141 6.550545 6.205275 31 C 14.306909 13.515005 11.200010 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199251 5.469879 4.173250 2.767722 2.221494 35 H 7.546479 6.960223 6.336214 5.359806 3.803002 36 H 5.990077 4.919445 2.755287 2.180298 2.208190 37 H 9.263031 9.314739 7.004034 5.731560 5.879562 38 H 11.217591 11.002634 8.605292 7.405458 7.369525 39 H 13.435918 13.014554 10.605647 9.483115 9.308606 40 H 12.417392 11.380493 9.210886 8.390241 7.932158 41 H 9.948691 8.986639 6.786942 5.913920 5.502123 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788631 5.656900 6.389667 6.669600 6.161577 24 C 4.880497 5.632729 6.062408 6.221653 5.788343 25 C 6.132392 6.712383 6.954223 7.133689 6.846958 26 C 7.190459 7.746798 8.098711 8.398008 8.142812 27 C 8.396755 8.852431 9.070956 9.366372 9.200268 28 C 8.689669 9.057726 9.053335 9.246463 9.153797 29 C 7.843641 8.196874 8.050557 8.119736 8.027952 30 C 6.538165 6.990907 6.941533 6.986768 6.796239 31 C 10.051272 10.348511 10.260603 10.456193 10.431038 32 H 5.705337 6.392943 7.101161 6.700061 5.841422 33 H 5.500774 6.100521 5.994827 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720763 37 H 5.620431 6.437494 7.258115 7.640158 7.172854 38 H 7.230369 7.850362 8.385002 8.760463 8.453170 39 H 9.249845 9.700199 9.989652 10.349475 10.190798 40 H 8.343189 8.616564 8.292755 8.270831 8.245850 41 H 5.999424 6.438387 6.245469 6.145772 5.942120 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098459 4.346624 4.736673 6.078035 35 H 4.883922 5.320167 6.782433 6.368733 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206922 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411516 33 H 11.074264 12.194209 12.177219 11.026463 9.779202 34 H 6.994301 8.272511 8.735484 8.028429 6.704168 35 H 8.162325 9.020980 8.932681 7.958638 6.975312 36 H 6.258314 7.315367 7.290566 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738337 8.632249 7.368990 43 H 8.453554 9.654836 9.879111 8.944855 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127841 5.620324 6.061154 0.000000 35 H 10.054874 8.139800 6.990118 4.186910 0.000000 36 H 8.604309 6.918887 4.896922 3.974028 5.129434 37 H 6.632312 9.730598 9.760255 5.052147 7.595451 38 H 4.580447 11.775508 11.294088 6.874545 8.503391 39 H 2.671845 14.059699 13.176107 9.046130 9.917084 40 H 2.673134 13.268595 11.201494 8.646736 8.143460 41 H 4.596565 10.791821 8.889462 6.311253 6.326823 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231954 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500083 6.336046 4.949236 4.294403 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875023 10.707088 8.879316 43 H 3.185549 6.905733 8.517527 10.538164 9.360307 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982803 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989523434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000013 -0.000008 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2775 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 1247. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 0.000000135 -0.000000278 2 9 0.000000386 0.000001490 -0.000000264 3 9 0.000001031 -0.000000268 0.000000365 4 8 -0.000000504 -0.000000128 -0.000000133 5 1 -0.000000494 -0.000000146 -0.000000113 6 7 0.000000441 -0.000000484 0.000000267 7 7 -0.000000133 -0.000000403 0.000000030 8 7 0.000000215 -0.000000581 0.000000202 9 7 -0.000000113 -0.000000110 -0.000000012 10 7 -0.000000107 -0.000000001 -0.000000015 11 6 0.000000027 -0.000000375 0.000000097 12 6 0.000000435 -0.000000632 0.000000312 13 6 0.000000055 -0.000000728 0.000000187 14 6 -0.000000053 -0.000000226 0.000000075 15 6 0.000000334 0.000000102 0.000000072 16 6 0.000000162 0.000000669 -0.000000116 17 6 0.000000545 0.000000985 -0.000000111 18 6 0.000001006 0.000000982 0.000000070 19 6 0.000001155 0.000000490 0.000000233 20 6 0.000000854 0.000000111 0.000000227 21 6 0.000000091 -0.000000246 0.000000112 22 6 -0.000000290 -0.000000067 -0.000000080 23 6 -0.000000917 0.000000185 -0.000000337 24 6 -0.000000521 0.000000042 -0.000000167 25 6 -0.000000446 0.000000046 -0.000000146 26 6 -0.000000804 0.000000172 -0.000000271 27 6 -0.000000696 0.000000222 -0.000000223 28 6 -0.000000276 0.000000026 -0.000000046 29 6 0.000000059 -0.000000135 0.000000098 30 6 -0.000000005 -0.000000098 0.000000037 31 6 -0.000000187 -0.000000013 -0.000000173 32 1 -0.000000163 -0.000000160 -0.000000017 33 1 0.000000843 -0.000000839 0.000000467 34 1 -0.000000187 0.000000698 -0.000000245 35 1 0.000001205 0.000001213 0.000000058 36 1 0.000000316 -0.000000483 0.000000215 37 1 -0.000001230 0.000000314 -0.000000441 38 1 -0.000001131 0.000000279 -0.000000410 39 1 -0.000000976 0.000000269 -0.000000373 40 1 0.000000427 -0.000000239 0.000000175 41 1 0.000000276 -0.000000208 0.000000127 42 1 0.000000431 -0.000000854 0.000000349 43 1 -0.000000204 -0.000001007 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000038 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= 1.77D-11 DEPred=-5.21D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00273 0.00381 0.00648 0.01038 Eigenvalues --- 0.01298 0.01495 0.01596 0.01637 0.01821 Eigenvalues --- 0.01904 0.01912 0.02013 0.02096 0.02116 Eigenvalues --- 0.02127 0.02169 0.02173 0.02205 0.02223 Eigenvalues --- 0.02227 0.02234 0.02251 0.02321 0.02408 Eigenvalues --- 0.02517 0.02553 0.02585 0.02614 0.02730 Eigenvalues --- 0.03016 0.03817 0.04566 0.04808 0.05715 Eigenvalues --- 0.05837 0.05911 0.06642 0.06794 0.07446 Eigenvalues --- 0.08351 0.08542 0.09260 0.10438 0.12179 Eigenvalues --- 0.12981 0.13871 0.15610 0.15829 0.15993 Eigenvalues --- 0.16001 0.16004 0.16010 0.16038 0.16099 Eigenvalues --- 0.16634 0.17794 0.18727 0.19722 0.21043 Eigenvalues --- 0.21928 0.22434 0.22820 0.22863 0.23716 Eigenvalues --- 0.23912 0.24294 0.24389 0.24567 0.24998 Eigenvalues --- 0.25132 0.25815 0.25966 0.27096 0.28014 Eigenvalues --- 0.28890 0.29746 0.30805 0.31863 0.32498 Eigenvalues --- 0.33171 0.34159 0.34359 0.34995 0.35056 Eigenvalues --- 0.35312 0.35376 0.35408 0.35448 0.35475 Eigenvalues --- 0.35515 0.35624 0.35688 0.35777 0.35912 Eigenvalues --- 0.36022 0.36428 0.36628 0.40920 0.41457 Eigenvalues --- 0.42713 0.42822 0.44813 0.46085 0.46358 Eigenvalues --- 0.46768 0.47897 0.48541 0.49087 0.49715 Eigenvalues --- 0.50221 0.51528 0.51896 0.52663 0.53783 Eigenvalues --- 0.54684 0.56230 0.57485 0.59086 0.60462 Eigenvalues --- 0.64846 0.67539 1.29481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.10572377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54098272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 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0.00000 -2.05060 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11764 -0.00000 0.00000 -0.00001 -0.00001 -0.11765 D76 2.99893 -0.00000 0.00000 -0.00001 -0.00001 2.99892 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0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.006196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683726 5.295356 7.292371 2 9 0 -1.137259 7.903313 3.757320 3 9 0 3.818459 9.714442 3.897118 4 8 0 3.133851 5.686789 4.876758 5 1 0 3.390449 5.429201 3.965277 6 7 0 5.357708 7.367953 0.980750 7 7 0 4.538701 5.974579 2.543801 8 7 0 5.011184 7.105338 3.122099 9 7 0 2.005093 7.550187 8.468284 10 7 0 -0.404147 9.354699 15.459136 11 6 0 4.766633 6.183674 1.261128 12 6 0 5.489154 7.921420 2.171411 13 6 0 4.924867 7.275094 4.562747 14 6 0 3.516362 7.001182 5.052423 15 6 0 2.372897 8.051394 4.906464 16 6 0 1.033183 7.531623 4.539896 17 6 0 0.076978 8.365172 4.097082 18 6 0 0.271861 9.797761 4.214296 19 6 0 1.548581 10.216232 4.189071 20 6 0 2.585778 9.405069 4.366245 21 6 0 3.014526 7.630057 6.283708 22 6 0 2.263946 6.939212 7.351949 23 6 0 1.049600 5.495470 8.874043 24 6 0 1.314150 6.747662 9.348827 25 6 0 0.937954 7.291315 10.666853 26 6 0 0.268691 6.511995 11.616543 27 6 0 -0.078711 7.037697 12.848063 28 6 0 0.241602 8.363911 13.153342 29 6 0 0.910781 9.151743 12.213435 30 6 0 1.253387 8.616120 10.983742 31 6 0 -0.115835 8.912696 14.429333 32 1 0 4.496801 5.456304 0.509075 33 1 0 5.909611 8.892037 2.388623 34 1 0 0.829902 6.474762 4.644869 35 1 0 -0.578238 10.415041 4.498049 36 1 0 3.615475 8.436272 6.690834 37 1 0 0.527438 4.685079 9.359717 38 1 0 0.014829 5.481094 11.398239 39 1 0 -0.596948 6.426346 13.577660 40 1 0 1.158776 10.179899 12.450644 41 1 0 1.771593 9.219653 10.249404 42 1 0 5.255218 8.280355 4.805187 43 1 0 5.586392 6.550799 5.045184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844516 4.940496 4.201234 0.000000 5 H 3.741707 5.163779 4.307102 0.981322 0.000000 6 N 7.591467 7.083823 4.047284 4.790693 4.066482 7 N 5.582217 6.116303 4.041880 2.738451 1.906964 8 N 5.633754 6.232465 2.971645 2.935215 2.479348 9 N 2.563262 5.673822 5.372881 4.200643 5.166708 10 N 9.355936 11.814249 12.314222 11.745540 12.724673 11 C 6.831495 6.636571 4.507084 3.998206 3.126585 12 C 6.899400 6.813573 2.997368 4.226101 3.719364 13 C 4.677094 6.147580 2.760003 2.414343 2.473607 14 C 3.359429 4.913992 2.964418 1.380145 1.915428 15 C 3.709886 3.696438 2.423666 2.484208 2.965998 16 C 3.605581 2.336963 3.596613 2.815972 3.210463 17 C 4.713309 1.342804 3.982360 4.138370 4.429040 18 C 5.633788 2.404866 3.561727 5.052715 5.373260 19 C 5.819257 3.570678 2.342941 4.847870 5.134027 20 C 5.125003 4.060427 1.354730 3.792969 4.076249 21 C 2.870411 4.867712 3.269065 2.402090 3.218728 22 C 1.744267 5.041730 4.696197 2.907209 3.875396 23 C 1.715764 6.063077 7.087741 4.512094 5.438745 24 C 2.544561 6.213686 6.692868 4.943295 5.918781 25 C 3.990885 7.240352 7.745848 6.397005 7.375183 26 C 4.709671 8.104310 9.079980 7.369858 8.334248 27 C 6.083392 9.193010 10.122861 8.699840 9.670896 28 C 6.771022 9.507820 10.014764 9.167002 10.146344 29 C 6.299686 8.789706 8.827930 8.412774 9.382867 30 C 4.983863 7.644898 7.616176 7.029394 7.998897 31 C 8.201207 10.768195 11.271602 10.593329 11.572607 32 H 7.345229 6.948494 5.483678 4.581202 3.629060 33 H 7.405469 7.246329 2.706442 4.916225 4.563250 34 H 3.021470 2.588093 4.470585 2.445988 2.848060 35 H 6.255869 2.677679 4.492538 6.023237 6.394757 36 H 3.736156 5.610529 3.078923 3.329037 4.064699 37 H 2.446091 6.671963 8.121902 5.281452 6.152279 38 H 4.435974 8.098030 9.415712 7.231896 8.163726 39 H 6.781259 9.945473 11.136439 9.495867 10.454259 40 H 7.123350 9.275155 8.969580 9.025115 9.977522 41 H 4.914456 7.234731 6.692235 6.572837 7.515216 42 H 5.277487 6.488756 2.223842 3.351403 3.508831 43 H 4.675124 6.978206 3.801616 2.605731 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633341 6.149485 0.000000 10 N 15.708909 14.235970 13.659719 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838148 15.439424 12 C 1.319575 2.198232 1.340990 7.206047 14.606469 13 C 3.609249 2.432408 1.453180 4.884054 12.306684 14 C 4.483704 2.896942 2.443663 3.775374 11.367019 15 C 4.978697 3.819169 3.322580 3.615667 10.989516 16 C 5.603199 4.324054 4.244569 4.046874 11.163302 17 C 6.212253 5.294770 5.184994 4.846570 11.415206 18 C 6.498125 5.967680 5.559066 5.113913 11.273851 19 C 5.737200 5.444204 4.775533 5.062397 11.470386 20 C 4.826492 4.347813 3.566407 4.539219 11.488882 21 C 5.803497 4.364702 3.775943 2.407842 9.942343 22 C 7.095588 5.405860 5.046439 1.298653 8.870162 23 C 9.185318 7.243986 7.167334 2.302057 7.769845 24 C 9.314497 7.569926 7.250389 1.377245 6.861856 25 C 10.647099 8.982380 8.576078 2.457541 5.387463 26 C 11.821627 10.041735 9.746736 3.742254 4.826925 27 C 13.057444 11.341452 10.977522 4.877227 3.506010 28 C 13.241543 11.693431 11.178495 5.071667 2.591397 29 C 12.211891 10.805462 10.181035 4.217660 3.507820 30 C 10.884082 9.434174 8.843581 2.833515 4.829293 31 C 14.601722 13.098210 12.546171 6.472161 1.157145 32 H 2.148963 2.100112 3.132379 8.598951 16.208673 33 H 2.146982 3.227234 2.130130 7.349021 14.522945 34 H 5.892757 4.291836 4.494393 4.141995 11.259010 35 H 7.542651 7.051230 6.639955 5.535680 11.013631 36 H 6.064795 4.910210 4.056508 2.556914 9.689376 37 H 10.036753 8.013099 8.054161 3.344691 7.737966 38 H 11.858781 9.955401 9.802868 4.102064 5.627721 39 H 13.965196 12.178876 11.884062 5.842889 3.486026 40 H 12.533816 11.280698 10.550627 4.846734 3.489228 41 H 10.109251 8.807026 8.109485 2.452351 5.647424 42 H 3.933104 3.308153 2.067125 4.951236 12.111534 43 H 4.152067 2.772472 2.082458 5.053919 12.336888 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540599 0.000000 14 C 4.074974 3.610952 1.516146 0.000000 15 C 4.744137 4.148309 2.689486 1.559411 0.000000 16 C 5.148392 5.061358 3.900197 2.590412 1.483027 17 C 5.898681 5.761664 4.990706 3.821323 2.454547 18 C 6.479646 5.908822 5.304313 4.364642 2.818376 19 C 5.932136 4.986505 4.493243 3.867051 2.425010 20 C 4.977477 3.930408 3.169660 2.667490 1.472953 21 C 5.512551 4.808291 2.595595 1.470846 1.576710 22 C 6.628151 6.180993 3.869492 2.619200 2.688720 23 C 8.499790 8.397627 6.063995 4.791332 4.901586 24 C 8.811845 8.385921 6.018475 4.834574 4.749237 25 C 10.215348 9.658312 7.290807 6.184998 5.984887 26 C 11.294862 10.883484 8.486362 7.339915 7.198791 27 C 12.588240 12.073648 9.681871 8.584748 8.372990 28 C 12.909457 12.179302 9.844634 8.843414 8.523560 29 C 11.984576 11.104839 8.841252 7.917958 7.532621 30 C 10.620213 9.802118 7.517134 6.550545 6.205282 31 C 14.306910 13.514998 11.199997 10.235877 9.880316 32 H 1.080490 3.134472 4.463573 4.897950 5.530144 33 H 3.148472 1.079844 2.882887 4.049544 4.422053 34 H 5.199258 5.469866 4.173250 2.767722 2.221494 35 H 7.546507 6.960217 6.336214 5.359805 3.803002 36 H 5.990081 4.919444 2.755285 2.180298 2.208191 37 H 9.263029 9.314734 7.004034 5.731560 5.879563 38 H 11.217588 11.002626 8.605281 7.405456 7.369536 39 H 13.435917 13.014545 10.605634 9.483113 9.308619 40 H 12.417396 11.380489 9.210877 8.390240 7.932167 41 H 9.948696 8.986637 6.786937 5.913920 5.502127 42 H 4.146703 2.668396 1.085569 2.172793 2.893174 43 H 3.889198 3.185377 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450528 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328590 0.000000 21 C 2.641267 3.735093 4.062465 3.636592 2.647859 22 C 3.126239 4.172572 4.688771 4.610250 3.885673 23 C 4.788634 5.656902 6.389665 6.669598 6.161578 24 C 4.880508 5.632740 6.062416 6.221657 5.788348 25 C 6.132407 6.712402 6.954240 7.133699 6.846966 26 C 7.190481 7.746826 8.098736 8.398025 8.142824 27 C 8.396780 8.852463 9.070986 9.366392 9.200282 28 C 8.689692 9.057756 9.053363 9.246482 9.153810 29 C 7.843658 8.196896 8.050577 8.119750 8.027962 30 C 6.538178 6.990923 6.941547 6.986777 6.796247 31 C 10.051296 10.348544 10.260635 10.456215 10.431053 32 H 5.705359 6.392976 7.101199 6.700096 5.841448 33 H 5.500751 6.100495 5.994802 4.900377 3.901546 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377973 3.701233 2.720764 37 H 5.620433 6.437494 7.258112 7.640155 7.172854 38 H 7.230392 7.850392 8.385029 8.760481 8.453182 39 H 9.249872 9.700236 9.989687 10.349499 10.190814 40 H 8.343205 8.616584 8.292773 8.270843 8.245859 41 H 5.999431 6.438395 6.245473 6.145774 5.942123 42 H 4.296110 5.227120 5.242664 4.226864 2.929772 43 H 4.684981 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398223 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345764 7.349121 9.047508 9.483569 10.918476 33 H 5.014559 6.460574 8.787323 8.611682 9.788197 34 H 2.965313 3.098464 4.346630 4.736686 6.078054 35 H 4.883919 5.320164 6.782430 6.368740 7.078888 36 H 1.084839 2.122474 4.471961 3.900312 4.928365 37 H 4.931565 3.482486 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035149 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206918 7.346843 43 H 3.051759 4.063333 6.029623 6.067302 7.332087 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654244 12.787019 11.411521 33 H 11.074254 12.194198 12.177209 11.026454 9.779194 34 H 6.994325 8.272537 8.735508 8.028448 6.704183 35 H 8.162353 9.021016 8.932713 7.958661 6.975327 36 H 6.258308 7.315361 7.290560 6.190831 4.903149 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624797 9.730512 9.738327 8.632241 7.368985 43 H 8.453532 9.654811 9.879088 8.944835 7.635899 31 32 33 34 35 31 C 0.000000 32 H 15.066407 0.000000 33 H 13.464217 4.163291 0.000000 34 H 10.127867 5.620337 6.061131 0.000000 35 H 10.054912 8.139840 6.990093 4.186910 0.000000 36 H 8.604303 6.918893 4.896917 3.974030 5.129431 37 H 6.632311 9.730595 9.760248 5.052152 7.595446 38 H 4.580447 11.775507 11.294077 6.874571 8.503422 39 H 2.671844 14.059700 13.176096 9.046160 9.917125 40 H 2.673134 13.268603 11.201486 8.646753 8.143481 41 H 4.596565 10.791828 8.889455 6.311262 6.326827 42 H 11.039576 5.196830 2.577240 4.782185 6.219359 43 H 11.231927 4.791806 3.555726 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247661 0.000000 39 H 8.319416 4.699713 2.453090 0.000000 40 H 6.500078 6.336045 4.949236 4.294403 0.000000 41 H 4.083749 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484762 8.875014 10.707076 8.879308 43 H 3.185543 6.905731 8.517505 10.538137 9.360288 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982791 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186504 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3981706433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000038 0.000023 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1219 339. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000162 -0.000000331 2 9 0.000000135 0.000001319 -0.000000301 3 9 0.000000711 -0.000000372 0.000000453 4 8 -0.000000515 -0.000000230 -0.000000207 5 1 -0.000000540 0.000000038 0.000000075 6 7 0.000000689 -0.000000499 -0.000000139 7 7 -0.000000345 -0.000000197 0.000000203 8 7 0.000000078 -0.000000882 -0.000000305 9 7 -0.000000381 -0.000000079 -0.000000015 10 7 -0.000000010 -0.000000225 -0.000000659 11 6 -0.000000169 -0.000000240 0.000000325 12 6 0.000000536 -0.000000732 0.000000904 13 6 0.000000097 -0.000000786 0.000000309 14 6 0.000000289 -0.000000143 -0.000000126 15 6 0.000000124 -0.000000043 0.000000016 16 6 0.000000112 0.000000654 -0.000000137 17 6 0.000000841 0.000001401 0.000000004 18 6 0.000000855 0.000000567 0.000000054 19 6 0.000001079 0.000000779 0.000000088 20 6 0.000001419 0.000000168 0.000000253 21 6 0.000000037 -0.000000327 0.000000229 22 6 -0.000000066 -0.000000182 -0.000000053 23 6 -0.000000730 0.000000242 -0.000000184 24 6 -0.000000502 0.000000066 -0.000000207 25 6 -0.000000390 0.000000121 -0.000000087 26 6 -0.000000746 0.000000187 -0.000000402 27 6 -0.000000787 0.000000052 -0.000000299 28 6 -0.000000274 -0.000000089 -0.000000222 29 6 0.000000189 0.000000036 -0.000000005 30 6 0.000000017 -0.000000325 -0.000000081 31 6 -0.000000418 0.000000404 0.000000857 32 1 -0.000000215 -0.000000102 -0.000000072 33 1 0.000000890 -0.000000837 0.000000399 34 1 -0.000000177 0.000000682 -0.000000230 35 1 0.000001263 0.000001271 0.000000085 36 1 0.000000346 -0.000000442 0.000000154 37 1 -0.000001227 0.000000270 -0.000000495 38 1 -0.000001168 0.000000287 -0.000000407 39 1 -0.000001056 0.000000276 -0.000000341 40 1 0.000000433 -0.000000200 0.000000211 41 1 0.000000309 -0.000000194 0.000000164 42 1 0.000000392 -0.000000865 0.000000325 43 1 -0.000000152 -0.000000989 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000118 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 121 DE= 9.09D-13 DEPred=-1.01D-11 R=-9.04D-02 Trust test=-9.04D-02 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00218 0.00290 0.00678 0.01071 Eigenvalues --- 0.01322 0.01526 0.01577 0.01613 0.01824 Eigenvalues --- 0.01908 0.01952 0.01954 0.02103 0.02120 Eigenvalues --- 0.02130 0.02170 0.02183 0.02205 0.02216 Eigenvalues --- 0.02233 0.02248 0.02302 0.02359 0.02396 Eigenvalues --- 0.02526 0.02557 0.02595 0.02653 0.02804 Eigenvalues --- 0.03014 0.03781 0.04656 0.05001 0.05702 Eigenvalues --- 0.05830 0.05900 0.06609 0.06779 0.07521 Eigenvalues --- 0.08409 0.08715 0.09279 0.10448 0.11610 Eigenvalues --- 0.13073 0.14818 0.15591 0.15845 0.15993 Eigenvalues --- 0.16001 0.16004 0.16010 0.16049 0.16148 Eigenvalues --- 0.16809 0.17791 0.18881 0.19774 0.20995 Eigenvalues --- 0.21834 0.22512 0.22764 0.22939 0.23763 Eigenvalues --- 0.23905 0.24273 0.24387 0.24567 0.25000 Eigenvalues --- 0.25214 0.25820 0.26140 0.27154 0.28109 Eigenvalues --- 0.28860 0.29799 0.30606 0.31939 0.32522 Eigenvalues --- 0.33153 0.34233 0.34363 0.34997 0.35080 Eigenvalues --- 0.35283 0.35375 0.35399 0.35467 0.35494 Eigenvalues --- 0.35555 0.35631 0.35702 0.35776 0.35916 Eigenvalues --- 0.36022 0.36415 0.36719 0.40333 0.41238 Eigenvalues --- 0.42565 0.42767 0.44501 0.46100 0.46362 Eigenvalues --- 0.46880 0.48227 0.48566 0.48941 0.49982 Eigenvalues --- 0.50541 0.51678 0.51913 0.52667 0.53985 Eigenvalues --- 0.54789 0.56232 0.58175 0.59111 0.60701 Eigenvalues --- 0.64859 0.67522 1.30423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.97754257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77775005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24233 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 0.00000 0.00000 2.80252 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00001 -0.00001 2.97954 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79129 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00001 -0.00001 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 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D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.330512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683797 5.295333 7.292398 2 9 0 -1.137267 7.903281 3.757381 3 9 0 3.818441 9.714430 3.897088 4 8 0 3.133869 5.686784 4.876758 5 1 0 3.390437 5.429212 3.965262 6 7 0 5.357714 7.367969 0.980734 7 7 0 4.538641 5.974618 2.543771 8 7 0 5.011174 7.105350 3.122080 9 7 0 2.005110 7.550184 8.468288 10 7 0 -0.404214 9.354728 15.459103 11 6 0 4.766585 6.183714 1.261100 12 6 0 5.489184 7.921418 2.171400 13 6 0 4.924872 7.275099 4.562730 14 6 0 3.516374 7.001177 5.052422 15 6 0 2.372903 8.051388 4.906482 16 6 0 1.033185 7.531608 4.539933 17 6 0 0.076971 8.365149 4.097124 18 6 0 0.271848 9.797740 4.214323 19 6 0 1.548567 10.216211 4.189081 20 6 0 2.585772 9.405060 4.366246 21 6 0 3.014550 7.630051 6.283713 22 6 0 2.263981 6.939202 7.351961 23 6 0 1.049660 5.495451 8.874065 24 6 0 1.314179 6.747654 9.348836 25 6 0 0.937963 7.291314 10.666853 26 6 0 0.268639 6.512015 11.616517 27 6 0 -0.078780 7.037723 12.848030 28 6 0 0.241574 8.363924 13.153326 29 6 0 0.910811 9.151736 12.213443 30 6 0 1.253435 8.616107 10.983758 31 6 0 -0.115884 8.912716 14.429308 32 1 0 4.496718 5.456364 0.509041 33 1 0 5.909688 8.892013 2.388620 34 1 0 0.829909 6.474747 4.644919 35 1 0 -0.578249 10.415019 4.498084 36 1 0 3.615505 8.436265 6.690835 37 1 0 0.527517 4.685052 9.359747 38 1 0 0.014739 5.481127 11.398197 39 1 0 -0.597066 6.426389 13.577606 40 1 0 1.158836 10.179882 12.450665 41 1 0 1.771685 9.219624 10.249438 42 1 0 5.255221 8.280361 4.805170 43 1 0 5.586405 6.550805 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220742 0.000000 3 F 5.967684 5.278146 0.000000 4 O 2.844513 4.940493 4.201229 0.000000 5 H 3.741707 5.163752 4.307080 0.981323 0.000000 6 N 7.591481 7.083863 4.047267 4.790707 4.066494 7 N 5.582205 6.116251 4.041826 2.738442 1.906955 8 N 5.633751 6.232466 2.971624 2.935217 2.479352 9 N 2.563262 5.673788 5.372895 4.200648 5.166710 10 N 9.355937 11.814160 12.314235 11.745547 12.724678 11 C 6.831497 6.636550 4.507036 3.998210 3.126588 12 C 6.899414 6.813628 2.997379 4.226117 3.719378 13 C 4.677085 6.147580 2.760002 2.414342 2.473612 14 C 3.359425 4.913990 2.964419 1.380144 1.915425 15 C 3.709892 3.696440 2.423668 2.484211 2.965987 16 C 3.605591 2.336963 3.596611 2.815972 3.210444 17 C 4.713325 1.342804 3.982358 4.138368 4.429014 18 C 5.633810 2.404866 3.561727 5.052716 5.373236 19 C 5.819270 3.570675 2.342941 4.847865 5.133999 20 C 5.125014 4.060428 1.354730 3.792968 4.076229 21 C 2.870410 4.867710 3.269076 2.402092 3.218727 22 C 1.744267 5.041721 4.696209 2.907212 3.875397 23 C 1.715765 6.063065 7.087752 4.512094 5.438747 24 C 2.544561 6.213650 6.692880 4.943298 5.918784 25 C 3.990885 7.240297 7.745861 6.397009 7.375186 26 C 4.709671 8.104210 9.079986 7.369864 8.334254 27 C 6.083391 9.192904 10.122867 8.699846 9.670901 28 C 6.771022 9.507743 10.014778 9.167007 10.146348 29 C 6.299686 8.789668 8.827950 8.412777 9.382868 30 C 4.983863 7.644875 7.616197 7.029396 7.998898 31 C 8.201207 10.768112 11.271615 10.593335 11.572612 32 H 7.345229 6.948446 5.483617 4.581201 3.629058 33 H 7.405491 7.246425 2.706504 4.916248 4.563269 34 H 3.021471 2.588092 4.470584 2.445989 2.848048 35 H 6.255895 2.677680 4.492538 6.023239 6.394735 36 H 3.736151 5.610533 3.078947 3.329038 4.064698 37 H 2.446091 6.671957 8.121913 5.281451 6.152280 38 H 4.435974 8.097903 9.415712 7.231904 8.163734 39 H 6.781259 9.945343 11.136442 9.495875 10.454267 40 H 7.123350 9.275139 8.969605 9.025117 9.977523 41 H 4.914456 7.234748 6.692264 6.572838 7.515215 42 H 5.277477 6.488757 2.223849 3.351403 3.508834 43 H 4.675108 6.978204 3.801617 2.605729 2.691918 6 7 8 9 10 6 N 0.000000 7 N 2.248420 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205890 6.633332 6.149490 0.000000 10 N 15.708921 14.235967 13.659731 7.611355 0.000000 11 C 1.352959 1.319441 2.091049 7.838147 15.439423 12 C 1.319574 2.198232 1.340990 7.206066 14.606491 13 C 3.609248 2.432410 1.453181 4.884062 12.306704 14 C 4.483716 2.896926 2.443664 3.775377 11.367024 15 C 4.978721 3.819136 3.322582 3.615652 10.989490 16 C 5.603234 4.324015 4.244573 4.046845 11.163250 17 C 6.212287 5.294718 5.184994 4.846542 11.415139 18 C 6.498148 5.967624 5.559062 5.113895 11.273792 19 C 5.737211 5.444144 4.775521 5.062386 11.470349 20 C 4.826500 4.347763 3.566397 4.539216 11.488865 21 C 5.803508 4.364686 3.775943 2.407844 9.942345 22 C 7.095602 5.405848 5.046441 1.298653 8.870163 23 C 9.185333 7.243978 7.167336 2.302057 7.769845 24 C 9.314510 7.569918 7.250394 1.377246 6.861856 25 C 10.647112 8.982374 8.576085 2.457541 5.387464 26 C 11.821643 10.041735 9.746750 3.742255 4.826926 27 C 13.057459 11.341451 10.977536 4.877228 3.506012 28 C 13.241556 11.693426 11.178505 5.071667 2.591398 29 C 12.211901 10.805452 10.181039 4.217659 3.507821 30 C 10.884092 9.434163 8.843584 2.833514 4.829293 31 C 14.601735 13.098207 12.546183 6.472161 1.157146 32 H 2.148963 2.100112 3.132379 8.598942 16.208662 33 H 2.146982 3.227234 2.130130 7.349054 14.522982 34 H 5.892802 4.291811 4.494405 4.141957 11.258948 35 H 7.542674 7.051174 6.639950 5.535661 11.013557 36 H 6.064801 4.910196 4.056505 2.556922 9.689388 37 H 10.036768 8.013091 8.054161 3.344692 7.737967 38 H 11.858798 9.955405 9.802886 4.102065 5.627723 39 H 13.965213 12.178879 11.884080 5.842890 3.486028 40 H 12.533825 11.280686 10.550628 4.846733 3.489227 41 H 10.109259 8.807010 8.109481 2.452349 5.647424 42 H 3.933100 3.308151 2.067124 4.951243 12.111555 43 H 4.152061 2.772498 2.082461 5.053933 12.336925 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480939 2.540598 0.000000 14 C 4.074971 3.610971 1.516146 0.000000 15 C 4.744126 4.148346 2.689487 1.559412 0.000000 16 C 5.148382 5.061406 3.900198 2.590411 1.483028 17 C 5.898658 5.761715 4.990706 3.821322 2.454549 18 C 6.479612 5.908868 5.304314 4.364645 2.818379 19 C 5.932095 4.986540 4.493239 3.867049 2.425006 20 C 4.977444 3.930439 3.169658 2.667491 1.472954 21 C 5.512546 4.808309 2.595594 1.470847 1.576706 22 C 6.628150 6.181011 3.869493 2.619200 2.688715 23 C 8.499793 8.397643 6.063994 4.791331 4.901581 24 C 8.811845 8.385940 6.018481 4.834575 4.749224 25 C 10.215347 9.658332 7.290818 6.185000 5.984868 26 C 11.294865 10.883508 8.486384 7.339919 7.198761 27 C 12.588242 12.073673 9.681894 8.584753 8.372959 28 C 12.909457 12.179323 9.844651 8.843418 8.523536 29 C 11.984572 11.104856 8.841259 7.917960 7.532606 30 C 10.620209 9.802134 7.517138 6.550546 6.205272 31 C 14.306910 13.515021 11.200017 10.235882 9.880292 32 H 1.080490 3.134472 4.463575 4.897941 5.530120 33 H 3.148471 1.079844 2.882886 4.049574 4.422118 34 H 5.199264 5.469917 4.173253 2.767721 2.221495 35 H 7.546473 6.960262 6.336215 5.359808 3.803003 36 H 5.990075 4.919455 2.755282 2.180299 2.208191 37 H 9.263033 9.314749 7.004031 5.731558 5.879561 38 H 11.217594 11.002652 8.605309 7.405462 7.369501 39 H 13.435921 13.014572 10.605663 9.483119 9.308583 40 H 12.417390 11.380504 9.210880 8.390242 7.932158 41 H 9.948689 8.986649 6.786930 5.913919 5.502129 42 H 4.146701 2.668394 1.085569 2.172794 2.893173 43 H 3.889211 3.185361 1.093144 2.118470 3.549306 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412677 1.450528 0.000000 19 C 2.756049 2.366534 1.343788 0.000000 20 C 2.439367 2.729088 2.351919 1.328589 0.000000 21 C 2.641262 3.735092 4.062470 3.636594 2.647864 22 C 3.126228 4.172565 4.688774 4.610251 3.885678 23 C 4.788623 5.656895 6.389670 6.669600 6.161583 24 C 4.880480 5.632713 6.062401 6.221648 5.788346 25 C 6.132370 6.712360 6.954209 7.133681 6.846959 26 C 7.190420 7.746749 8.098671 8.397982 8.142803 27 C 8.396717 8.852382 9.070916 9.366346 9.200259 28 C 8.689645 9.057698 9.053315 9.246452 9.153796 29 C 7.843631 8.196869 8.050560 8.119743 8.027961 30 C 6.538159 6.990907 6.941543 6.986779 6.796251 31 C 10.051246 10.348481 10.260581 10.456183 10.431038 32 H 5.705330 6.392928 7.101140 6.700033 5.841399 33 H 5.500830 6.100587 5.994896 4.900463 3.901620 34 H 1.081341 2.107276 3.396929 3.837031 3.427454 35 H 3.303411 2.189075 1.088217 2.158321 3.323917 36 H 3.480396 4.387895 4.377987 3.701246 2.720777 37 H 5.620426 6.437492 7.258122 7.640161 7.172861 38 H 7.230317 7.850295 8.384945 8.760423 8.453152 39 H 9.249798 9.700137 9.989599 10.349439 10.190784 40 H 8.343190 8.616574 8.292774 8.270851 8.245867 41 H 5.999436 6.438413 6.245506 6.145804 5.942144 42 H 4.296111 5.227121 5.242666 4.226863 2.929772 43 H 4.684980 5.877455 6.283104 5.520164 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.477085 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614535 2.219533 1.365061 0.000000 25 C 4.861982 3.587593 2.540018 1.474542 0.000000 26 C 6.101543 4.727613 3.027283 2.508198 1.398987 27 C 7.280782 5.975367 4.409578 3.777411 2.419836 28 C 7.444430 6.306806 5.214711 4.270474 2.796068 29 C 6.473248 5.510026 4.953701 3.761421 2.419472 30 C 5.115101 4.125914 3.772377 2.483501 1.398223 31 C 8.820179 7.723170 6.625475 5.704715 4.230320 32 H 6.345753 7.349114 9.047506 9.483563 10.918467 33 H 5.014591 6.460604 8.787349 8.611712 9.788229 34 H 2.965304 3.098444 4.346606 4.736647 6.078005 35 H 4.883924 5.320167 6.782436 6.368724 7.078851 36 H 1.084839 2.122475 4.471962 3.900317 4.928373 37 H 4.931565 3.482486 1.079475 2.207551 2.944418 38 H 6.306717 4.853566 2.728096 2.737246 2.159626 39 H 8.227602 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141672 5.894733 4.628786 3.402145 41 H 4.449543 3.719954 4.035151 2.670400 2.141893 42 H 2.762173 4.151189 6.480615 6.206924 7.346854 43 H 3.051758 4.063334 6.029622 6.067314 7.332108 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384346 0.000000 31 C 3.717932 2.453042 1.434253 2.453832 3.719519 32 H 11.931768 13.254679 13.654233 12.787006 11.411510 33 H 11.074291 12.194236 12.177244 11.026485 9.779224 34 H 6.994254 8.272465 8.735451 8.028410 6.704153 35 H 8.162276 9.020930 8.932654 7.958640 6.975322 36 H 6.258322 7.315375 7.290571 6.190837 4.903153 37 H 2.915102 4.250973 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624819 9.730535 9.738344 8.632248 7.368987 43 H 8.453572 9.654854 9.879118 8.944848 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066397 0.000000 33 H 13.464253 4.163290 0.000000 34 H 10.127807 5.620327 6.061205 0.000000 35 H 10.054845 8.139779 6.990187 4.186909 0.000000 36 H 8.604315 6.918882 4.896942 3.974024 5.129444 37 H 6.632312 9.730595 9.760272 5.052133 7.595459 38 H 4.580447 11.775503 11.294115 6.874485 8.503322 39 H 2.671845 14.059693 13.176136 9.046076 9.917017 40 H 2.673135 13.268589 11.201515 8.646727 8.143482 41 H 4.596566 10.791815 8.889481 6.311254 6.326866 42 H 11.039596 5.196827 2.577239 4.782186 6.219360 43 H 11.231962 4.791825 3.555695 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622508 2.247655 0.000000 39 H 8.319433 4.699710 2.453090 0.000000 40 H 6.500082 6.336047 4.949236 4.294403 0.000000 41 H 4.083746 4.785588 4.287524 4.948721 2.478523 42 H 2.503739 7.484758 8.875042 10.707105 8.879310 43 H 3.185538 6.905726 8.517556 10.538189 9.360293 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982779 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186522 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989857252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000096 -0.000065 0.000044 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2500 846. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001240 0.000000055 -0.000000190 2 9 -0.000000143 0.000001124 -0.000000409 3 9 0.000000717 -0.000000364 0.000000586 4 8 -0.000000552 -0.000000632 -0.000000988 5 1 -0.000000724 0.000000005 0.000000831 6 7 0.000000837 -0.000000184 -0.000000674 7 7 -0.000000063 -0.000000248 -0.000000094 8 7 0.000000399 -0.000000525 -0.000000347 9 7 -0.000000191 -0.000000146 0.000000025 10 7 0.000000196 -0.000000522 -0.000000981 11 6 -0.000000435 -0.000000922 0.000000891 12 6 0.000000127 -0.000000746 0.000001295 13 6 -0.000000115 -0.000000870 0.000000247 14 6 0.000000336 0.000001033 0.000000070 15 6 0.000000073 -0.000000594 -0.000001004 16 6 -0.000000075 0.000001050 -0.000000035 17 6 0.000001065 0.000001479 0.000000128 18 6 0.000000811 0.000000099 0.000000224 19 6 0.000001393 0.000001771 -0.000000199 20 6 0.000001257 -0.000000445 0.000000560 21 6 0.000000283 -0.000000829 0.000001108 22 6 0.000000091 0.000000061 -0.000000409 23 6 -0.000000580 0.000000362 -0.000000484 24 6 -0.000000667 0.000000094 -0.000000114 25 6 -0.000000419 0.000000340 -0.000000024 26 6 -0.000000609 0.000000171 -0.000000675 27 6 -0.000000749 0.000000679 0.000000266 28 6 -0.000000384 -0.000000354 0.000000061 29 6 -0.000000006 0.000000261 0.000000503 30 6 -0.000000158 -0.000000739 -0.000000171 31 6 -0.000000433 0.000000520 0.000000447 32 1 -0.000000103 -0.000000081 -0.000000152 33 1 0.000000815 -0.000000757 0.000000512 34 1 -0.000000101 0.000000610 -0.000000353 35 1 0.000001283 0.000001320 0.000000108 36 1 0.000000279 -0.000000297 0.000000009 37 1 -0.000001223 0.000000164 -0.000000462 38 1 -0.000001140 0.000000203 -0.000000382 39 1 -0.000000940 0.000000287 -0.000000436 40 1 0.000000414 -0.000000363 0.000000151 41 1 0.000000346 -0.000000119 0.000000065 42 1 0.000000393 -0.000000854 0.000000388 43 1 -0.000000066 -0.000001095 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001120 RMS 0.000000194 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 122 DE= 4.87D-11 DEPred=-6.33D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00171 0.00279 0.00373 0.00712 0.01067 Eigenvalues --- 0.01335 0.01553 0.01597 0.01624 0.01824 Eigenvalues --- 0.01908 0.01952 0.02017 0.02102 0.02120 Eigenvalues --- 0.02136 0.02171 0.02184 0.02216 0.02221 Eigenvalues --- 0.02233 0.02248 0.02299 0.02396 0.02406 Eigenvalues --- 0.02528 0.02557 0.02605 0.02655 0.02847 Eigenvalues --- 0.03015 0.03793 0.04648 0.05089 0.05730 Eigenvalues --- 0.05829 0.05900 0.06633 0.06780 0.07527 Eigenvalues --- 0.08406 0.08858 0.09269 0.10566 0.12101 Eigenvalues --- 0.13062 0.14663 0.15696 0.15839 0.15994 Eigenvalues --- 0.16001 0.16006 0.16011 0.16048 0.16138 Eigenvalues --- 0.16818 0.17826 0.18926 0.19874 0.21029 Eigenvalues --- 0.21934 0.22478 0.22798 0.22943 0.23797 Eigenvalues --- 0.23898 0.24352 0.24380 0.24569 0.25000 Eigenvalues --- 0.25199 0.25882 0.26156 0.27108 0.28092 Eigenvalues --- 0.28860 0.29787 0.30841 0.31905 0.32572 Eigenvalues --- 0.33187 0.34153 0.34377 0.35031 0.35110 Eigenvalues --- 0.35297 0.35381 0.35405 0.35460 0.35482 Eigenvalues --- 0.35517 0.35625 0.35695 0.35771 0.35915 Eigenvalues --- 0.36020 0.36423 0.36661 0.40900 0.41383 Eigenvalues --- 0.42729 0.42943 0.44241 0.46100 0.46409 Eigenvalues --- 0.46859 0.48205 0.48573 0.49162 0.49938 Eigenvalues --- 0.50421 0.51694 0.51913 0.52674 0.53898 Eigenvalues --- 0.54752 0.56253 0.57799 0.59105 0.60612 Eigenvalues --- 0.64851 0.67550 1.30373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.34048096D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70863677D-03 Quartic linear search produced a step of -0.75495. Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24233 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60809 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97954 0.00000 0.00001 0.00000 0.00001 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79129 -0.00000 -0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 -0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 -0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 1.79637 -0.00000 -0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 -0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 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0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.162901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295346 7.292380 2 9 0 -1.137256 7.903303 3.757347 3 9 0 3.818462 9.714438 3.897126 4 8 0 3.133860 5.686784 4.876760 5 1 0 3.390445 5.429201 3.965274 6 7 0 5.357692 7.367970 0.980739 7 7 0 4.538671 5.974595 2.543783 8 7 0 5.011177 7.105341 3.122088 9 7 0 2.005112 7.550180 8.468290 10 7 0 -0.404195 9.354721 15.459112 11 6 0 4.766598 6.183699 1.261110 12 6 0 5.489154 7.921423 2.171404 13 6 0 4.924874 7.275087 4.562738 14 6 0 3.516373 7.001176 5.052424 15 6 0 2.372906 8.051388 4.906474 16 6 0 1.033190 7.531616 4.539912 17 6 0 0.076982 8.365164 4.097103 18 6 0 0.271865 9.797753 4.214316 19 6 0 1.548585 10.216226 4.189085 20 6 0 2.585783 9.405064 4.366255 21 6 0 3.014543 7.630049 6.283713 22 6 0 2.263968 6.939203 7.351957 23 6 0 1.049622 5.495462 8.874051 24 6 0 1.314167 6.747656 9.348833 25 6 0 0.937962 7.291313 10.666855 26 6 0 0.268684 6.511999 11.616538 27 6 0 -0.078732 7.037707 12.848052 28 6 0 0.241584 8.363921 13.153331 29 6 0 0.910779 9.151747 12.213430 30 6 0 1.253397 8.616118 10.983743 31 6 0 -0.115869 8.912712 14.429315 32 1 0 4.496747 5.456341 0.509052 33 1 0 5.909630 8.892031 2.388622 34 1 0 0.829911 6.474754 4.644885 35 1 0 -0.578232 10.415032 4.498072 36 1 0 3.615494 8.436266 6.690835 37 1 0 0.527460 4.685071 9.359725 38 1 0 0.014819 5.481099 11.398233 39 1 0 -0.596982 6.426361 13.577644 40 1 0 1.158775 10.179902 12.450639 41 1 0 1.771615 9.219647 10.249410 42 1 0 5.255231 8.280346 4.805182 43 1 0 5.586400 6.550786 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844515 4.940493 4.201233 0.000000 5 H 3.741706 5.163767 4.307098 0.981322 0.000000 6 N 7.591471 7.083818 4.047277 4.790699 4.066489 7 N 5.582216 6.116273 4.041864 2.738451 1.906964 8 N 5.633755 6.232457 2.971640 2.935217 2.479350 9 N 2.563262 5.673813 5.372876 4.200643 5.166706 10 N 9.355936 11.814199 12.314209 11.745542 12.724673 11 C 6.831496 6.636545 4.507068 3.998210 3.126590 12 C 6.899404 6.813578 2.997370 4.226106 3.719371 13 C 4.677094 6.147579 2.760004 2.414342 2.473607 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709886 3.696438 2.423665 2.484207 2.965991 16 C 3.605580 2.336963 3.596613 2.815970 3.210453 17 C 4.713309 1.342805 3.982361 4.138368 4.429028 18 C 5.633788 2.404866 3.561727 5.052713 5.373249 19 C 5.819258 3.570679 2.342941 4.847869 5.134018 20 C 5.125002 4.060428 1.354729 3.792968 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063068 7.087737 4.512093 5.438744 24 C 2.544561 6.213671 6.692862 4.943295 5.918781 25 C 3.990885 7.240328 7.745840 6.397005 7.375183 26 C 4.709670 8.104275 9.079971 7.369859 8.334248 27 C 6.083391 9.192967 10.122850 8.699841 9.670896 28 C 6.771022 9.507780 10.014754 9.167003 10.146344 29 C 6.299686 8.789676 8.827920 8.412775 9.382866 30 C 4.983863 7.644876 7.616168 7.029394 7.998896 31 C 8.201207 10.768149 11.271590 10.593331 11.572608 32 H 7.345230 6.948455 5.483658 4.581205 3.629064 33 H 7.405475 7.246350 2.706459 4.916233 4.563257 34 H 3.021469 2.588092 4.470586 2.445986 2.848050 35 H 6.255870 2.677679 4.492537 6.023236 6.394747 36 H 3.736156 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671951 8.121897 5.281451 6.152278 38 H 4.435974 8.097993 9.415703 7.231897 8.163727 39 H 6.781259 9.945425 11.136428 9.495869 10.454260 40 H 7.123350 9.275128 8.969570 9.025116 9.977522 41 H 4.914456 7.234719 6.692228 6.572838 7.515215 42 H 5.277486 6.488760 2.223846 3.351403 3.508831 43 H 4.675124 6.978204 3.801617 2.605727 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633338 6.149487 0.000000 10 N 15.708909 14.235972 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439421 12 C 1.319575 2.198232 1.340989 7.206049 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306699 14 C 4.483705 2.896937 2.443663 3.775375 11.367022 15 C 4.978695 3.819151 3.322576 3.615663 10.989501 16 C 5.603196 4.324031 4.244563 4.046867 11.163275 17 C 6.212247 5.294741 5.184987 4.846562 11.415166 18 C 6.498115 5.967650 5.559058 5.113905 11.273809 19 C 5.737189 5.444177 4.775524 5.062392 11.470355 20 C 4.826484 4.347792 3.566401 4.539214 11.488863 21 C 5.803497 4.364696 3.775942 2.407843 9.942344 22 C 7.095589 5.405856 5.046439 1.298653 8.870163 23 C 9.185322 7.243986 7.167336 2.302057 7.769845 24 C 9.314498 7.569924 7.250391 1.377245 6.861856 25 C 10.647100 8.982380 8.576081 2.457541 5.387464 26 C 11.821629 10.041737 9.746742 3.742254 4.826925 27 C 13.057446 11.341454 10.977528 4.877228 3.506011 28 C 13.241544 11.693432 11.178501 5.071668 2.591397 29 C 12.211890 10.805461 10.181039 4.217660 3.507820 30 C 10.884081 9.434172 8.843584 2.833515 4.829293 31 C 14.601723 13.098212 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349027 14.522954 34 H 5.892759 4.291817 4.494390 4.141987 11.258984 35 H 7.542640 7.051201 6.639947 5.535673 11.013580 36 H 6.064793 4.910206 4.056507 2.556917 9.689382 37 H 10.036757 8.013099 8.054163 3.344692 7.737967 38 H 11.858784 9.955404 9.802874 4.102064 5.627722 39 H 13.965199 12.178880 11.884069 5.842889 3.486027 40 H 12.533814 11.280696 10.550630 4.846734 3.489227 41 H 10.109249 8.807023 8.109486 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111549 43 H 4.152067 2.772480 2.082459 5.053929 12.336919 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074971 3.610955 1.516145 0.000000 15 C 4.744123 4.148313 2.689487 1.559411 0.000000 16 C 5.148374 5.061363 3.900197 2.590412 1.483027 17 C 5.898656 5.761668 4.990705 3.821323 2.454547 18 C 6.479617 5.908824 5.304313 4.364642 2.818376 19 C 5.932109 4.986506 4.493244 3.867052 2.425010 20 C 4.977457 3.930410 3.169661 2.667490 1.472953 21 C 5.512547 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397631 6.063998 4.791332 4.901582 24 C 8.811843 8.385924 6.018480 4.834575 4.749232 25 C 10.215346 9.658316 7.290815 6.184999 5.984878 26 C 11.294862 10.883489 8.486372 7.339916 7.198780 27 C 12.588240 12.073654 9.681883 8.584750 8.372977 28 C 12.909455 12.179307 9.844646 8.843416 8.523548 29 C 11.984572 11.104841 8.841262 7.917960 7.532611 30 C 10.620209 9.802120 7.517142 6.550546 6.205274 31 C 14.306908 13.515003 11.200012 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897946 5.530125 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199246 5.469873 4.173249 2.767722 2.221494 35 H 7.546477 6.960219 6.336215 5.359805 3.803002 36 H 5.990076 4.919443 2.755288 2.180298 2.208190 37 H 9.263031 9.314738 7.004036 5.731560 5.879558 38 H 11.217590 11.002631 8.605291 7.405458 7.369525 39 H 13.435917 13.014552 10.605648 9.483115 9.308605 40 H 12.417391 11.380491 9.210887 8.390242 7.932158 41 H 9.948690 8.986637 6.786943 5.913920 5.502122 42 H 4.146702 2.668394 1.085569 2.172794 2.893179 43 H 3.889203 3.185373 1.093144 2.118470 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647859 22 C 3.126238 4.172571 4.688771 4.610250 3.885672 23 C 4.788627 5.656894 6.389659 6.669593 6.161574 24 C 4.880498 5.632728 6.062405 6.221650 5.788342 25 C 6.132393 6.712383 6.954220 7.133685 6.846956 26 C 7.190461 7.746798 8.098709 8.398005 8.142811 27 C 8.396756 8.852429 9.070953 9.366368 9.200266 28 C 8.689670 9.057724 9.053330 9.246458 9.153794 29 C 7.843640 8.196872 8.050551 8.119731 8.027949 30 C 6.538165 6.990905 6.941528 6.986763 6.796237 31 C 10.051271 10.348508 10.260597 10.456188 10.431036 32 H 5.705333 6.392939 7.101159 6.700060 5.841422 33 H 5.500768 6.100514 5.994821 4.900395 3.901563 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701232 2.720762 37 H 5.620425 6.437484 7.258104 7.640149 7.172849 38 H 7.230371 7.850363 8.385001 8.760461 8.453169 39 H 9.249845 9.700198 9.989649 10.349472 10.190797 40 H 8.343189 8.616561 8.292748 8.270825 8.245847 41 H 5.999423 6.438385 6.245464 6.145766 5.942117 42 H 4.296114 5.227124 5.242670 4.226870 2.929778 43 H 4.684979 5.877455 6.283103 5.520169 4.196608 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345758 7.349117 9.047508 9.483566 10.918472 33 H 5.014565 6.460579 8.787329 8.611688 9.788203 34 H 2.965313 3.098462 4.346622 4.736676 6.078039 35 H 4.883921 5.320164 6.782424 6.368729 7.078866 36 H 1.084839 2.122475 4.471963 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141894 42 H 2.762178 4.151191 6.480619 6.206923 7.346850 43 H 3.051763 4.063338 6.029630 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654238 12.787011 11.411514 33 H 11.074262 12.194207 12.177217 11.026461 9.779200 34 H 6.994305 8.272514 8.735486 8.028431 6.704170 35 H 8.162321 9.020975 8.932674 7.958630 6.975306 36 H 6.258313 7.315367 7.290566 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730523 9.738339 8.632251 7.368992 43 H 8.453553 9.654836 9.879113 8.944857 7.635917 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127843 5.620318 6.061147 0.000000 35 H 10.054866 8.139798 6.990112 4.186910 0.000000 36 H 8.604309 6.918887 4.896920 3.974029 5.129431 37 H 6.632312 9.730596 9.760254 5.052143 7.595438 38 H 4.580448 11.775507 11.294085 6.874549 8.503389 39 H 2.671845 14.059697 13.176105 9.046134 9.917080 40 H 2.673134 13.268594 11.201492 8.646737 8.143452 41 H 4.596566 10.791820 8.889459 6.311255 6.326817 42 H 11.039590 5.196828 2.577239 4.782187 6.219365 43 H 11.231956 4.791813 3.555718 4.773908 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622497 2.247661 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500083 6.336046 4.949237 4.294403 0.000000 41 H 4.083752 4.785587 4.287525 4.948721 2.478523 42 H 2.503745 7.484764 8.875023 10.707089 8.879318 43 H 3.185551 6.905737 8.517525 10.538164 9.360310 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982805 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991561570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000060 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 484. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000094 -0.000000224 2 9 0.000000372 0.000001491 -0.000000270 3 9 0.000001057 -0.000000306 0.000000353 4 8 -0.000000323 -0.000000229 -0.000000293 5 1 -0.000000644 -0.000000124 -0.000000017 6 7 0.000000459 -0.000000511 0.000000280 7 7 -0.000000250 -0.000000456 -0.000000088 8 7 0.000000195 -0.000000472 0.000000344 9 7 -0.000000217 -0.000000093 -0.000000160 10 7 -0.000000132 0.000000033 0.000000099 11 6 -0.000000015 -0.000000394 0.000000130 12 6 0.000000536 -0.000000642 0.000000162 13 6 0.000000102 -0.000000713 0.000000239 14 6 -0.000000208 -0.000000249 0.000000205 15 6 0.000000398 0.000000214 0.000000090 16 6 0.000000189 0.000000668 -0.000000111 17 6 0.000000462 0.000000885 -0.000000131 18 6 0.000001092 0.000001080 0.000000060 19 6 0.000001168 0.000000596 0.000000182 20 6 0.000000793 0.000000016 0.000000267 21 6 0.000000195 -0.000000288 0.000000101 22 6 -0.000000298 0.000000044 -0.000000114 23 6 -0.000000864 0.000000174 -0.000000370 24 6 -0.000000549 0.000000042 -0.000000125 25 6 -0.000000445 0.000000058 -0.000000130 26 6 -0.000000851 0.000000194 -0.000000328 27 6 -0.000000697 0.000000387 -0.000000105 28 6 -0.000000293 0.000000030 0.000000021 29 6 -0.000000010 -0.000000131 0.000000235 30 6 0.000000032 -0.000000164 0.000000091 31 6 -0.000000101 -0.000000140 -0.000000534 32 1 -0.000000154 -0.000000156 0.000000009 33 1 0.000000850 -0.000000819 0.000000530 34 1 -0.000000195 0.000000714 -0.000000247 35 1 0.000001193 0.000001195 0.000000070 36 1 0.000000339 -0.000000538 0.000000216 37 1 -0.000001216 0.000000290 -0.000000403 38 1 -0.000001143 0.000000269 -0.000000419 39 1 -0.000000973 0.000000283 -0.000000409 40 1 0.000000443 -0.000000298 0.000000166 41 1 0.000000307 -0.000000211 0.000000114 42 1 0.000000357 -0.000000826 0.000000343 43 1 -0.000000128 -0.000000998 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000490 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 0.000000060 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= -5.50D-11 DEPred=-4.16D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.78923086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47944 0.52056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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D91 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 0.00000 -0.00000 -0.00000 -0.00000 -3.13819 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D108 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.859860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295343 7.292385 2 9 0 -1.137260 7.903285 3.757345 3 9 0 3.818450 9.714439 3.897118 4 8 0 3.133866 5.686785 4.876762 5 1 0 3.390450 5.429203 3.965275 6 7 0 5.357698 7.367972 0.980740 7 7 0 4.538677 5.974599 2.543786 8 7 0 5.011178 7.105348 3.122089 9 7 0 2.005105 7.550184 8.468287 10 7 0 -0.404182 9.354718 15.459117 11 6 0 4.766607 6.183699 1.261114 12 6 0 5.489155 7.921429 2.171404 13 6 0 4.924872 7.275098 4.562738 14 6 0 3.516372 7.001179 5.052424 15 6 0 2.372901 8.051386 4.906471 16 6 0 1.033187 7.531608 4.539911 17 6 0 0.076976 8.365151 4.097100 18 6 0 0.271853 9.797741 4.214309 19 6 0 1.548571 10.216219 4.189078 20 6 0 2.585773 9.405061 4.366250 21 6 0 3.014539 7.630052 6.283712 22 6 0 2.263966 6.939205 7.351956 23 6 0 1.049632 5.495460 8.874055 24 6 0 1.314166 6.747657 9.348833 25 6 0 0.937960 7.291315 10.666854 26 6 0 0.268648 6.512012 11.616523 27 6 0 -0.078763 7.037719 12.848039 28 6 0 0.241589 8.363921 13.153333 29 6 0 0.910815 9.151736 12.213446 30 6 0 1.253430 8.616108 10.983757 31 6 0 -0.115860 8.912710 14.429319 32 1 0 4.496762 5.456338 0.509057 33 1 0 5.909626 8.892039 2.388620 34 1 0 0.829912 6.474746 4.644887 35 1 0 -0.578247 10.415018 4.498064 36 1 0 3.615487 8.436272 6.690833 37 1 0 0.527480 4.685064 9.359734 38 1 0 0.014752 5.481123 11.398206 39 1 0 -0.597039 6.426382 13.577620 40 1 0 1.158839 10.179882 12.450666 41 1 0 1.771672 9.219628 10.249434 42 1 0 5.255222 8.280359 4.805180 43 1 0 5.586403 6.550802 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741707 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083825 4.047278 4.790700 4.066489 7 N 5.582215 6.116275 4.041861 2.738450 1.906964 8 N 5.633754 6.232459 2.971637 2.935217 2.479351 9 N 2.563262 5.673809 5.372877 4.200644 5.166707 10 N 9.355936 11.814209 12.314213 11.745542 12.724673 11 C 6.831497 6.636551 4.507067 3.998210 3.126589 12 C 6.899405 6.813583 2.997370 4.226107 3.719372 13 C 4.677093 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210453 17 C 4.713314 1.342804 3.982361 4.138369 4.429027 18 C 5.633793 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870411 4.867713 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063072 7.087739 4.512094 5.438745 24 C 2.544561 6.213671 6.692864 4.943296 5.918781 25 C 3.990885 7.240329 7.745842 6.397006 7.375184 26 C 4.709671 8.104252 9.079969 7.369861 8.334250 27 C 6.083392 9.192951 10.122850 8.699843 9.670898 28 C 6.771022 9.507786 10.014756 9.167003 10.146345 29 C 6.299686 8.789703 8.827926 8.412774 9.382866 30 C 4.983863 7.644903 7.616174 7.029393 7.998895 31 C 8.201207 10.768158 11.271593 10.593331 11.572608 32 H 7.345232 6.948463 5.483657 4.581204 3.629063 33 H 7.405476 7.246355 2.706460 4.916233 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848050 35 H 6.255876 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281451 6.152278 38 H 4.435974 8.097948 9.415700 7.231902 8.163731 39 H 6.781259 9.945395 11.136425 9.495872 10.454263 40 H 7.123351 9.275171 8.969579 9.025114 9.977520 41 H 4.914456 7.234767 6.692238 6.572835 7.515213 42 H 5.277484 6.488758 2.223843 3.351403 3.508833 43 H 4.675123 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708909 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439421 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432408 1.453180 4.884059 12.306694 14 C 4.483707 2.896936 2.443663 3.775375 11.367020 15 C 4.978698 3.819151 3.322576 3.615662 10.989504 16 C 5.603202 4.324032 4.244564 4.046864 11.163280 17 C 6.212253 5.294743 5.184988 4.846559 11.415174 18 C 6.498120 5.967650 5.559058 5.113903 11.273819 19 C 5.737193 5.444177 4.775524 5.062391 11.470363 20 C 4.826487 4.347791 3.566400 4.539213 11.488867 21 C 5.803498 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167336 2.302057 7.769845 24 C 9.314500 7.569924 7.250391 1.377245 6.861856 25 C 10.647101 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041739 9.746745 3.742255 4.826925 27 C 13.057449 11.341455 10.977530 4.877228 3.506010 28 C 13.241545 11.693430 11.178499 5.071667 2.591397 29 C 12.211890 10.805457 10.181033 4.217660 3.507820 30 C 10.884081 9.434169 8.843579 2.833514 4.829293 31 C 14.601723 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349028 14.522952 34 H 5.892765 4.291820 4.494392 4.141984 11.258987 35 H 7.542645 7.051201 6.639946 5.535671 11.013593 36 H 6.064794 4.910205 4.056506 2.556917 9.689380 37 H 10.036759 8.013098 8.054162 3.344692 7.737967 38 H 11.858788 9.955409 9.802881 4.102065 5.627721 39 H 13.965202 12.178882 11.884074 5.842890 3.486026 40 H 12.533813 11.280691 10.550622 4.846733 3.489227 41 H 10.109248 8.807017 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152065 2.772481 2.082459 5.053930 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744125 4.148315 2.689486 1.559411 0.000000 16 C 5.148379 5.061367 3.900197 2.590412 1.483027 17 C 5.898660 5.761673 4.990705 3.821323 2.454547 18 C 6.479621 5.908827 5.304311 4.364642 2.818376 19 C 5.932112 4.986508 4.493242 3.867052 2.425010 20 C 4.977458 3.930412 3.169659 2.667489 1.472953 21 C 5.512547 4.808295 2.595596 1.470846 1.576710 22 C 6.628149 6.180997 3.869494 2.619200 2.688719 23 C 8.499792 8.397632 6.063997 4.791332 4.901584 24 C 8.811844 8.385926 6.018479 4.834575 4.749232 25 C 10.215347 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883493 8.486378 7.339918 7.198774 27 C 12.588241 12.073657 9.681887 8.584751 8.372973 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984572 11.104839 8.841253 7.917958 7.532619 30 C 10.620209 9.802118 7.517133 6.550543 6.205283 31 C 14.306908 13.515003 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882886 4.049552 4.422070 34 H 5.199251 5.469877 4.173250 2.767722 2.221494 35 H 7.546481 6.960222 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314739 7.004034 5.731560 5.879562 38 H 11.217592 11.002638 8.605303 7.405462 7.369514 39 H 13.435919 13.014556 10.605655 9.483117 9.308598 40 H 12.417389 11.380486 9.210873 8.390239 7.932170 41 H 9.948689 8.986632 6.786927 5.913916 5.502137 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389663 6.669597 6.161576 24 C 4.880498 5.632728 6.062406 6.221651 5.788343 25 C 6.132393 6.712383 6.954222 7.133688 6.846957 26 C 7.190448 7.746780 8.098691 8.397994 8.142805 27 C 8.396747 8.852416 9.070940 9.366360 9.200262 28 C 8.689672 9.057729 9.053336 9.246464 9.153797 29 C 7.843655 8.196894 8.050576 8.119750 8.027960 30 C 6.538180 6.990928 6.941554 6.986783 6.796248 31 C 10.051275 10.348515 10.260605 10.456195 10.431040 32 H 5.705338 6.392945 7.101164 6.700063 5.841424 33 H 5.500772 6.100518 5.994824 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230346 7.850328 8.384967 8.760438 8.453156 39 H 9.249829 9.700174 9.989626 10.349456 10.190788 40 H 8.343212 8.616597 8.292789 8.270856 8.245864 41 H 5.999452 6.438427 6.245510 6.145802 5.942138 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965312 3.098460 4.346624 4.736675 6.078038 35 H 4.883921 5.320165 6.782429 6.368730 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051762 4.063338 6.029628 6.067313 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787012 11.411516 33 H 11.074266 12.194210 12.177217 11.026457 9.779197 34 H 6.994292 8.272504 8.735488 8.028443 6.704183 35 H 8.162300 9.020960 8.932682 7.958662 6.975337 36 H 6.258317 7.315369 7.290564 6.190831 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738335 8.632240 7.368982 43 H 8.453563 9.654843 9.879108 8.944841 7.635901 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127845 5.620323 6.061151 0.000000 35 H 10.054877 8.139803 6.990115 4.186910 0.000000 36 H 8.604307 6.918887 4.896921 3.974029 5.129432 37 H 6.632313 9.730598 9.760254 5.052148 7.595448 38 H 4.580447 11.775508 11.294093 6.874524 8.503348 39 H 2.671844 14.059698 13.176110 9.046117 9.917051 40 H 2.673134 13.268595 11.201486 8.646757 8.143502 41 H 4.596565 10.791821 8.889453 6.311278 6.326873 42 H 11.039585 5.196829 2.577239 4.782186 6.219361 43 H 11.231950 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500075 6.336048 4.949236 4.294402 0.000000 41 H 4.083741 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875034 10.707095 8.879302 43 H 3.185548 6.905733 8.517546 10.538177 9.360286 41 42 43 41 H 0.000000 42 H 6.531252 0.000000 43 H 6.982778 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989293729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000023 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000873 0.000000128 -0.000000279 2 9 0.000000275 0.000001427 -0.000000287 3 9 0.000000882 -0.000000276 0.000000398 4 8 -0.000000501 -0.000000157 -0.000000120 5 1 -0.000000510 -0.000000101 -0.000000073 6 7 0.000000484 -0.000000462 0.000000095 7 7 -0.000000147 -0.000000257 0.000000104 8 7 0.000000154 -0.000000662 0.000000027 9 7 -0.000000206 -0.000000063 0.000000070 10 7 -0.000000081 -0.000000070 -0.000000212 11 6 -0.000000005 -0.000000375 0.000000155 12 6 0.000000464 -0.000000742 0.000000579 13 6 0.000000062 -0.000000752 0.000000215 14 6 0.000000041 -0.000000170 -0.000000020 15 6 0.000000279 0.000000078 0.000000039 16 6 0.000000115 0.000000712 -0.000000127 17 6 0.000000740 0.000001071 -0.000000025 18 6 0.000000970 0.000000894 0.000000024 19 6 0.000001178 0.000000496 0.000000208 20 6 0.000001000 0.000000150 0.000000238 21 6 0.000000074 -0.000000254 0.000000090 22 6 -0.000000264 -0.000000157 -0.000000088 23 6 -0.000000874 0.000000248 -0.000000306 24 6 -0.000000513 0.000000011 -0.000000171 25 6 -0.000000411 0.000000076 -0.000000136 26 6 -0.000000787 0.000000177 -0.000000321 27 6 -0.000000706 0.000000191 -0.000000221 28 6 -0.000000293 -0.000000007 -0.000000049 29 6 0.000000077 -0.000000076 0.000000084 30 6 0.000000000 -0.000000192 -0.000000016 31 6 -0.000000236 0.000000094 0.000000084 32 1 -0.000000192 -0.000000150 -0.000000053 33 1 0.000000858 -0.000000853 0.000000443 34 1 -0.000000187 0.000000695 -0.000000240 35 1 0.000001218 0.000001240 0.000000077 36 1 0.000000347 -0.000000468 0.000000218 37 1 -0.000001232 0.000000309 -0.000000467 38 1 -0.000001122 0.000000272 -0.000000406 39 1 -0.000000974 0.000000267 -0.000000368 40 1 0.000000410 -0.000000224 0.000000170 41 1 0.000000265 -0.000000195 0.000000126 42 1 0.000000412 -0.000000881 0.000000348 43 1 -0.000000189 -0.000000992 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.68D-11 DEPred=-1.86D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.13037958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66461 0.33539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00000 0.00352 D91 0.00131 -0.00000 0.00000 -0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D96 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D103 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.632203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295345 7.292383 2 9 0 -1.137260 7.903292 3.757342 3 9 0 3.818453 9.714439 3.897118 4 8 0 3.133862 5.686785 4.876761 5 1 0 3.390446 5.429203 3.965275 6 7 0 5.357702 7.367968 0.980742 7 7 0 4.538675 5.974597 2.543787 8 7 0 5.011178 7.105345 3.122090 9 7 0 2.005102 7.550184 8.468287 10 7 0 -0.404178 9.354715 15.459120 11 6 0 4.766609 6.183696 1.261114 12 6 0 5.489159 7.921425 2.171406 13 6 0 4.924871 7.275095 4.562739 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372901 8.051388 4.906470 16 6 0 1.033186 7.531612 4.539909 17 6 0 0.076977 8.365157 4.097098 18 6 0 0.271856 9.797747 4.214308 19 6 0 1.548575 10.216222 4.189077 20 6 0 2.585775 9.405063 4.366249 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268662 6.512007 11.616529 27 6 0 -0.078748 7.037713 12.848046 28 6 0 0.241590 8.363919 13.153334 29 6 0 0.910802 9.151739 12.213441 30 6 0 1.253416 8.616112 10.983752 31 6 0 -0.115857 8.912708 14.429320 32 1 0 4.496762 5.456336 0.509058 33 1 0 5.909632 8.892034 2.388623 34 1 0 0.829909 6.474750 4.644885 35 1 0 -0.578242 10.415025 4.498063 36 1 0 3.615486 8.436271 6.690833 37 1 0 0.527474 4.685066 9.359731 38 1 0 0.014777 5.481114 11.398217 39 1 0 -0.597013 6.426372 13.577631 40 1 0 1.158816 10.179889 12.450657 41 1 0 1.771647 9.219636 10.249424 42 1 0 5.255222 8.280356 4.805181 43 1 0 5.586400 6.550799 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083828 4.047279 4.790700 4.066491 7 N 5.582215 6.116275 4.041861 2.738450 1.906965 8 N 5.633754 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673810 5.372878 4.200644 5.166707 10 N 9.355936 11.814213 12.314215 11.745541 12.724672 11 C 6.831497 6.636552 4.507067 3.998210 3.126590 12 C 6.899405 6.813585 2.997371 4.226107 3.719372 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713314 1.342805 3.982361 4.138369 4.429027 18 C 5.633793 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213673 6.692865 4.943295 5.918780 25 C 3.990885 7.240332 7.745844 6.397005 7.375183 26 C 4.709671 8.104265 9.079972 7.369860 8.334249 27 C 6.083392 9.192963 10.122852 8.699842 9.670896 28 C 6.771022 9.507790 10.014758 9.167003 10.146344 29 C 6.299686 8.789698 8.827927 8.412774 9.382865 30 C 4.983863 7.644897 7.616175 7.029393 7.998895 31 C 8.201207 10.768162 11.271595 10.593330 11.572607 32 H 7.345232 6.948464 5.483657 4.581205 3.629064 33 H 7.405476 7.246357 2.706462 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848049 35 H 6.255876 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097969 9.415703 7.231899 8.163728 39 H 6.781259 9.945413 11.136429 9.495870 10.454261 40 H 7.123350 9.275160 8.969579 9.025114 9.977520 41 H 4.914456 7.234752 6.692237 6.572836 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306693 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819151 3.322577 3.615662 10.989505 16 C 5.603204 4.324032 4.244565 4.046865 11.163282 17 C 6.212256 5.294743 5.184988 4.846560 11.415178 18 C 6.498123 5.967651 5.559058 5.113904 11.273823 19 C 5.737196 5.444177 4.775524 5.062392 11.470366 20 C 4.826489 4.347791 3.566400 4.539214 11.488870 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211892 10.805458 10.181035 4.217660 3.507820 30 C 10.884082 9.434169 8.843581 2.833514 4.829292 31 C 14.601724 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892766 4.291819 4.494392 4.141985 11.258990 35 H 7.542648 7.051201 6.639947 5.535671 11.013597 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802878 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280692 10.550624 4.846733 3.489227 41 H 10.109250 8.807018 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152065 2.772481 2.082459 5.053929 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483027 17 C 5.898662 5.761674 4.990705 3.821323 2.454547 18 C 6.479622 5.908830 5.304312 4.364642 2.818376 19 C 5.932113 4.986510 4.493242 3.867051 2.425010 20 C 4.977459 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909456 12.179307 9.844642 8.843415 8.523551 29 C 11.984573 11.104841 8.841255 7.917958 7.532617 30 C 10.620210 9.802119 7.517135 6.550544 6.205281 31 C 14.306908 13.515003 11.200006 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199251 5.469878 4.173250 2.767722 2.221494 35 H 7.546483 6.960224 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217592 11.002636 8.605297 7.405460 7.369520 39 H 13.435919 13.014555 10.605650 9.483116 9.308603 40 H 12.417391 11.380489 9.210877 8.390240 7.932167 41 H 9.948690 8.986635 6.786932 5.913918 5.502133 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669598 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788344 25 C 6.132395 6.712386 6.954225 7.133690 6.846959 26 C 7.190455 7.746791 8.098702 8.398002 8.142810 27 C 8.396753 8.852426 9.070951 9.366368 9.200266 28 C 8.689675 9.057733 9.053340 9.246467 9.153799 29 C 7.843652 8.196890 8.050572 8.119748 8.027959 30 C 6.538177 6.990923 6.941549 6.986779 6.796247 31 C 10.051278 10.348518 10.260609 10.456198 10.431042 32 H 5.705339 6.392947 7.101165 6.700064 5.841425 33 H 5.500773 6.100521 5.994827 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258114 7.640157 7.172854 38 H 7.230358 7.850345 8.384984 8.760450 8.453163 39 H 9.249839 9.700189 9.989641 10.349467 10.190795 40 H 8.343206 8.616588 8.292779 8.270849 8.245861 41 H 5.999443 6.438413 6.245496 6.145791 5.942132 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460581 8.787330 8.611689 9.788205 34 H 2.965312 3.098461 4.346625 4.736676 6.078040 35 H 4.883921 5.320164 6.782430 6.368732 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194209 12.177217 11.026459 9.779199 34 H 6.994299 8.272511 8.735490 8.028441 6.704180 35 H 8.162313 9.020972 8.932686 7.958656 6.975329 36 H 6.258315 7.315367 7.290564 6.190833 4.903149 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730523 9.738334 8.632242 7.368984 43 H 8.453556 9.654837 9.879106 8.944844 7.635904 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127848 5.620324 6.061152 0.000000 35 H 10.054881 8.139805 6.990118 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760254 5.052149 7.595449 38 H 4.580447 11.775508 11.294090 6.874536 8.503368 39 H 2.671844 14.059699 13.176108 9.046127 9.917069 40 H 2.673134 13.268596 11.201489 8.646752 8.143489 41 H 4.596565 10.791822 8.889457 6.311270 6.326855 42 H 11.039584 5.196828 2.577238 4.782186 6.219360 43 H 11.231947 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500077 6.336047 4.949236 4.294402 0.000000 41 H 4.083745 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875029 10.707091 8.879306 43 H 3.185548 6.905732 8.517535 10.538168 9.360291 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.982786 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988427819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000012 0.000009 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000129 -0.000000299 2 9 0.000000396 0.000001495 -0.000000255 3 9 0.000001024 -0.000000258 0.000000369 4 8 -0.000000516 -0.000000126 -0.000000089 5 1 -0.000000475 -0.000000085 -0.000000109 6 7 0.000000415 -0.000000509 0.000000293 7 7 -0.000000188 -0.000000454 0.000000011 8 7 0.000000147 -0.000000605 0.000000217 9 7 -0.000000156 -0.000000125 -0.000000040 10 7 -0.000000120 -0.000000010 -0.000000090 11 6 0.000000021 -0.000000282 0.000000088 12 6 0.000000564 -0.000000650 0.000000257 13 6 0.000000091 -0.000000743 0.000000235 14 6 -0.000000037 -0.000000286 0.000000018 15 6 0.000000320 0.000000101 0.000000046 16 6 0.000000210 0.000000625 -0.000000098 17 6 0.000000493 0.000001052 -0.000000111 18 6 0.000001004 0.000000916 0.000000088 19 6 0.000001144 0.000000535 0.000000212 20 6 0.000000884 0.000000111 0.000000223 21 6 0.000000036 -0.000000243 0.000000121 22 6 -0.000000236 -0.000000080 -0.000000036 23 6 -0.000000891 0.000000165 -0.000000306 24 6 -0.000000507 0.000000080 -0.000000164 25 6 -0.000000427 0.000000033 -0.000000138 26 6 -0.000000807 0.000000173 -0.000000298 27 6 -0.000000748 0.000000089 -0.000000304 28 6 -0.000000263 0.000000007 -0.000000137 29 6 0.000000152 -0.000000097 -0.000000010 30 6 0.000000033 -0.000000109 0.000000023 31 6 -0.000000246 0.000000095 0.000000136 32 1 -0.000000188 -0.000000143 -0.000000009 33 1 0.000000851 -0.000000837 0.000000462 34 1 -0.000000191 0.000000710 -0.000000228 35 1 0.000001204 0.000001222 0.000000048 36 1 0.000000309 -0.000000486 0.000000207 37 1 -0.000001244 0.000000317 -0.000000450 38 1 -0.000001171 0.000000303 -0.000000419 39 1 -0.000001035 0.000000276 -0.000000356 40 1 0.000000450 -0.000000216 0.000000205 41 1 0.000000299 -0.000000223 0.000000154 42 1 0.000000432 -0.000000859 0.000000341 43 1 -0.000000200 -0.000001008 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities 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= 9.55D-12 DEPred=-3.63D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.26083592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28408 0.71592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 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-0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.174687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683759 5.295344 7.292384 2 9 0 -1.137261 7.903287 3.757345 3 9 0 3.818450 9.714439 3.897118 4 8 0 3.133865 5.686785 4.876762 5 1 0 3.390449 5.429203 3.965275 6 7 0 5.357700 7.367970 0.980740 7 7 0 4.538677 5.974598 2.543786 8 7 0 5.011178 7.105347 3.122090 9 7 0 2.005104 7.550184 8.468287 10 7 0 -0.404180 9.354717 15.459118 11 6 0 4.766608 6.183697 1.261114 12 6 0 5.489156 7.921427 2.171405 13 6 0 4.924872 7.275097 4.562738 14 6 0 3.516371 7.001180 5.052424 15 6 0 2.372900 8.051387 4.906471 16 6 0 1.033187 7.531609 4.539910 17 6 0 0.076976 8.365153 4.097099 18 6 0 0.271854 9.797743 4.214309 19 6 0 1.548572 10.216220 4.189078 20 6 0 2.585773 9.405062 4.366249 21 6 0 3.014539 7.630053 6.283712 22 6 0 2.263965 6.939205 7.351956 23 6 0 1.049630 5.495461 8.874054 24 6 0 1.314166 6.747658 9.348832 25 6 0 0.937960 7.291315 10.666854 26 6 0 0.268652 6.512011 11.616525 27 6 0 -0.078759 7.037717 12.848041 28 6 0 0.241589 8.363920 13.153333 29 6 0 0.910812 9.151737 12.213445 30 6 0 1.253426 8.616109 10.983756 31 6 0 -0.115859 8.912709 14.429319 32 1 0 4.496763 5.456336 0.509058 33 1 0 5.909628 8.892037 2.388621 34 1 0 0.829911 6.474747 4.644886 35 1 0 -0.578246 10.415020 4.498065 36 1 0 3.615486 8.436272 6.690833 37 1 0 0.527477 4.685065 9.359732 38 1 0 0.014759 5.481120 11.398209 39 1 0 -0.597031 6.426379 13.577623 40 1 0 1.158833 10.179884 12.450664 41 1 0 1.771665 9.219631 10.249431 42 1 0 5.255222 8.280359 4.805180 43 1 0 5.586402 6.550802 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083827 4.047279 4.790700 4.066490 7 N 5.582215 6.116276 4.041862 2.738450 1.906964 8 N 5.633754 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673810 5.372878 4.200644 5.166707 10 N 9.355936 11.814210 12.314214 11.745541 12.724673 11 C 6.831497 6.636552 4.507068 3.998210 3.126590 12 C 6.899405 6.813584 2.997371 4.226107 3.719372 13 C 4.677093 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210452 17 C 4.713313 1.342805 3.982361 4.138369 4.429027 18 C 5.633792 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063071 7.087739 4.512093 5.438744 24 C 2.544561 6.213671 6.692864 4.943295 5.918781 25 C 3.990885 7.240329 7.745843 6.397006 7.375183 26 C 4.709671 8.104255 9.079970 7.369861 8.334249 27 C 6.083392 9.192954 10.122851 8.699842 9.670897 28 C 6.771022 9.507787 10.014757 9.167003 10.146344 29 C 6.299686 8.789702 8.827927 8.412774 9.382865 30 C 4.983863 7.644902 7.616175 7.029393 7.998894 31 C 8.201207 10.768159 11.271594 10.593330 11.572607 32 H 7.345231 6.948464 5.483657 4.581205 3.629064 33 H 7.405476 7.246356 2.706462 4.916233 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848050 35 H 6.255874 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671960 8.121900 5.281451 6.152277 38 H 4.435974 8.097953 9.415701 7.231900 8.163729 39 H 6.781259 9.945399 11.136427 9.495871 10.454262 40 H 7.123350 9.275168 8.969580 9.025113 9.977520 41 H 4.914456 7.234763 6.692238 6.572835 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675123 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483707 2.896936 2.443663 3.775375 11.367020 15 C 4.978699 3.819151 3.322577 3.615662 10.989505 16 C 5.603203 4.324032 4.244565 4.046865 11.163281 17 C 6.212255 5.294743 5.184988 4.846559 11.415175 18 C 6.498123 5.967651 5.559059 5.113903 11.273820 19 C 5.737196 5.444178 4.775525 5.062391 11.470364 20 C 4.826489 4.347791 3.566400 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041738 9.746745 3.742255 4.826925 27 C 13.057449 11.341455 10.977530 4.877228 3.506010 28 C 13.241545 11.693430 11.178499 5.071667 2.591397 29 C 12.211891 10.805457 10.181034 4.217660 3.507820 30 C 10.884082 9.434169 8.843580 2.833514 4.829293 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892765 4.291819 4.494392 4.141985 11.258989 35 H 7.542648 7.051202 6.639947 5.535670 11.013593 36 H 6.064795 4.910205 4.056507 2.556917 9.689380 37 H 10.036759 8.013098 8.054162 3.344692 7.737967 38 H 11.858788 9.955408 9.802880 4.102065 5.627721 39 H 13.965202 12.178881 11.884073 5.842890 3.486026 40 H 12.533814 11.280691 10.550623 4.846733 3.489227 41 H 10.109249 8.807017 8.109478 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152065 2.772481 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744126 4.148316 2.689486 1.559411 0.000000 16 C 5.148379 5.061368 3.900197 2.590412 1.483027 17 C 5.898662 5.761674 4.990705 3.821323 2.454547 18 C 6.479623 5.908829 5.304312 4.364642 2.818376 19 C 5.932114 4.986510 4.493242 3.867051 2.425010 20 C 4.977459 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869494 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018479 4.834575 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883493 8.486377 7.339918 7.198775 27 C 12.588241 12.073657 9.681886 8.584751 8.372974 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984572 11.104840 8.841253 7.917958 7.532619 30 C 10.620209 9.802118 7.517133 6.550544 6.205282 31 C 14.306908 13.515003 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199251 5.469877 4.173250 2.767722 2.221494 35 H 7.546483 6.960224 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755287 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217592 11.002637 8.605301 7.405461 7.369516 39 H 13.435919 13.014556 10.605653 9.483117 9.308600 40 H 12.417390 11.380487 9.210874 8.390239 7.932169 41 H 9.948689 8.986634 6.786929 5.913917 5.502136 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610251 3.885673 23 C 4.788630 5.656897 6.389663 6.669597 6.161576 24 C 4.880498 5.632728 6.062406 6.221651 5.788343 25 C 6.132393 6.712384 6.954222 7.133688 6.846958 26 C 7.190450 7.746782 8.098694 8.397996 8.142806 27 C 8.396749 8.852419 9.070942 9.366362 9.200263 28 C 8.689673 9.057730 9.053337 9.246464 9.153798 29 C 7.843655 8.196893 8.050575 8.119749 8.027960 30 C 6.538180 6.990926 6.941552 6.986782 6.796248 31 C 10.051276 10.348516 10.260606 10.456195 10.431040 32 H 5.705339 6.392947 7.101166 6.700065 5.841425 33 H 5.500772 6.100520 5.994827 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620430 6.437492 7.258112 7.640156 7.172853 38 H 7.230350 7.850332 8.384971 8.760441 8.453158 39 H 9.249832 9.700178 9.989629 10.349458 10.190790 40 H 8.343211 8.616594 8.292786 8.270854 8.245863 41 H 5.999450 6.438423 6.245506 6.145799 5.942136 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014567 6.460581 8.787330 8.611689 9.788205 34 H 2.965313 3.098461 4.346624 4.736676 6.078039 35 H 4.883920 5.320164 6.782428 6.368729 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346848 43 H 3.051762 4.063337 6.029628 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074266 12.194210 12.177217 11.026458 9.779198 34 H 6.994294 8.272507 8.735490 8.028443 6.704183 35 H 8.162303 9.020962 8.932682 7.958659 6.975334 36 H 6.258316 7.315368 7.290564 6.190832 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730525 9.738335 8.632241 7.368982 43 H 8.453561 9.654841 9.879107 8.944841 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127847 5.620323 6.061151 0.000000 35 H 10.054877 8.139806 6.990118 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129431 37 H 6.632313 9.730597 9.760254 5.052148 7.595447 38 H 4.580447 11.775507 11.294092 6.874528 8.503352 39 H 2.671845 14.059698 13.176110 9.046120 9.917055 40 H 2.673134 13.268596 11.201488 8.646756 8.143498 41 H 4.596565 10.791822 8.889455 6.311277 6.326867 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791813 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500076 6.336048 4.949236 4.294403 0.000000 41 H 4.083742 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875033 10.707094 8.879303 43 H 3.185548 6.905733 8.517543 10.538174 9.360287 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.982780 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989036397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 0.000000138 -0.000000307 2 9 0.000000414 0.000001501 -0.000000251 3 9 0.000001079 -0.000000251 0.000000345 4 8 -0.000000501 -0.000000135 -0.000000103 5 1 -0.000000498 -0.000000119 -0.000000126 6 7 0.000000430 -0.000000572 0.000000339 7 7 -0.000000260 -0.000000497 -0.000000024 8 7 0.000000158 -0.000000596 0.000000282 9 7 -0.000000148 -0.000000160 -0.000000081 10 7 -0.000000087 -0.000000048 -0.000000158 11 6 0.000000045 -0.000000219 0.000000055 12 6 0.000000584 -0.000000626 0.000000136 13 6 0.000000078 -0.000000721 0.000000283 14 6 -0.000000051 -0.000000306 0.000000082 15 6 0.000000340 0.000000082 0.000000116 16 6 0.000000183 0.000000618 -0.000000107 17 6 0.000000469 0.000001067 -0.000000137 18 6 0.000001025 0.000000950 0.000000080 19 6 0.000001057 0.000000536 0.000000215 20 6 0.000000870 0.000000126 0.000000234 21 6 0.000000077 -0.000000252 0.000000109 22 6 -0.000000276 -0.000000030 -0.000000036 23 6 -0.000000914 0.000000171 -0.000000306 24 6 -0.000000487 0.000000106 -0.000000151 25 6 -0.000000446 0.000000037 -0.000000132 26 6 -0.000000715 0.000000163 -0.000000323 27 6 -0.000000711 -0.000000066 -0.000000300 28 6 -0.000000236 -0.000000027 -0.000000225 29 6 0.000000145 0.000000010 -0.000000138 30 6 -0.000000042 -0.000000136 -0.000000033 31 6 -0.000000331 0.000000215 0.000000402 32 1 -0.000000182 -0.000000141 0.000000012 33 1 0.000000862 -0.000000831 0.000000484 34 1 -0.000000190 0.000000704 -0.000000231 35 1 0.000001224 0.000001204 0.000000041 36 1 0.000000311 -0.000000492 0.000000204 37 1 -0.000001243 0.000000305 -0.000000439 38 1 -0.000001098 0.000000281 -0.000000379 39 1 -0.000000974 0.000000251 -0.000000294 40 1 0.000000384 -0.000000178 0.000000202 41 1 0.000000233 -0.000000200 0.000000137 42 1 0.000000437 -0.000000845 0.000000338 43 1 -0.000000190 -0.000001019 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000484 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 0.000000071 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities 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= 1.59D-11 DEPred=-7.17D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.20115876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38326 0.61674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.962404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295344 7.292384 2 9 0 -1.137260 7.903291 3.757343 3 9 0 3.818453 9.714439 3.897119 4 8 0 3.133863 5.686785 4.876762 5 1 0 3.390447 5.429203 3.965275 6 7 0 5.357701 7.367969 0.980741 7 7 0 4.538676 5.974597 2.543786 8 7 0 5.011178 7.105346 3.122090 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404179 9.354716 15.459119 11 6 0 4.766608 6.183697 1.261114 12 6 0 5.489157 7.921426 2.171406 13 6 0 4.924871 7.275095 4.562739 14 6 0 3.516371 7.001179 5.052424 15 6 0 2.372900 8.051387 4.906471 16 6 0 1.033186 7.531611 4.539910 17 6 0 0.076977 8.365156 4.097098 18 6 0 0.271856 9.797745 4.214308 19 6 0 1.548574 10.216222 4.189077 20 6 0 2.585775 9.405063 4.366250 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049629 5.495461 8.874054 24 6 0 1.314165 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268658 6.512008 11.616528 27 6 0 -0.078752 7.037715 12.848044 28 6 0 0.241589 8.363920 13.153334 29 6 0 0.910805 9.151739 12.213442 30 6 0 1.253419 8.616111 10.983753 31 6 0 -0.115858 8.912709 14.429320 32 1 0 4.496762 5.456337 0.509057 33 1 0 5.909630 8.892036 2.388622 34 1 0 0.829910 6.474749 4.644885 35 1 0 -0.578243 10.415023 4.498063 36 1 0 3.615486 8.436271 6.690833 37 1 0 0.527476 4.685065 9.359732 38 1 0 0.014771 5.481116 11.398214 39 1 0 -0.597020 6.426375 13.577628 40 1 0 1.158821 10.179887 12.450659 41 1 0 1.771653 9.219634 10.249426 42 1 0 5.255222 8.280356 4.805181 43 1 0 5.586401 6.550799 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083827 4.047279 4.790700 4.066490 7 N 5.582215 6.116275 4.041862 2.738450 1.906965 8 N 5.633754 6.232459 2.971638 2.935217 2.479351 9 N 2.563262 5.673810 5.372877 4.200644 5.166707 10 N 9.355936 11.814213 12.314214 11.745542 12.724673 11 C 6.831497 6.636551 4.507068 3.998210 3.126590 12 C 6.899405 6.813584 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713315 1.342805 3.982361 4.138369 4.429027 18 C 5.633794 2.404866 3.561727 5.052714 5.373248 19 C 5.819263 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692864 4.943295 5.918781 25 C 3.990885 7.240331 7.745843 6.397005 7.375183 26 C 4.709671 8.104262 9.079971 7.369860 8.334249 27 C 6.083392 9.192960 10.122851 8.699842 9.670897 28 C 6.771022 9.507789 10.014757 9.167003 10.146344 29 C 6.299686 8.789699 8.827926 8.412774 9.382865 30 C 4.983863 7.644898 7.616174 7.029393 7.998895 31 C 8.201207 10.768161 11.271594 10.593330 11.572607 32 H 7.345232 6.948463 5.483658 4.581205 3.629064 33 H 7.405476 7.246356 2.706462 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255876 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.097964 9.415701 7.231900 8.163729 39 H 6.781259 9.945408 11.136428 9.495871 10.454261 40 H 7.123351 9.275162 8.969578 9.025114 9.977520 41 H 4.914456 7.234756 6.692236 6.572835 7.515213 42 H 5.277484 6.488758 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609249 2.432409 1.453180 4.884058 12.306694 14 C 4.483707 2.896936 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322577 3.615662 10.989505 16 C 5.603203 4.324032 4.244565 4.046865 11.163282 17 C 6.212255 5.294743 5.184988 4.846560 11.415177 18 C 6.498122 5.967651 5.559058 5.113904 11.273823 19 C 5.737195 5.444177 4.775524 5.062392 11.470365 20 C 4.826489 4.347791 3.566400 4.539214 11.488869 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870163 23 C 9.185323 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387464 26 C 11.821632 10.041738 9.746744 3.742255 4.826925 27 C 13.057449 11.341455 10.977529 4.877228 3.506011 28 C 13.241545 11.693430 11.178499 5.071668 2.591397 29 C 12.211891 10.805458 10.181034 4.217660 3.507820 30 C 10.884082 9.434169 8.843580 2.833514 4.829293 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892766 4.291819 4.494392 4.141985 11.258989 35 H 7.542647 7.051201 6.639947 5.535671 11.013596 36 H 6.064794 4.910205 4.056506 2.556917 9.689380 37 H 10.036759 8.013098 8.054161 3.344692 7.737968 38 H 11.858788 9.955407 9.802879 4.102065 5.627721 39 H 13.965202 12.178881 11.884072 5.842890 3.486026 40 H 12.533814 11.280692 10.550624 4.846733 3.489228 41 H 10.109250 8.807018 8.109480 2.452350 5.647424 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152065 2.772481 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148316 2.689486 1.559411 0.000000 16 C 5.148379 5.061368 3.900197 2.590412 1.483027 17 C 5.898661 5.761674 4.990705 3.821323 2.454547 18 C 6.479622 5.908829 5.304312 4.364642 2.818376 19 C 5.932113 4.986510 4.493242 3.867052 2.425010 20 C 4.977459 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486375 7.339917 7.198777 27 C 12.588241 12.073656 9.681884 8.584750 8.372976 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984572 11.104840 8.841254 7.917958 7.532617 30 C 10.620209 9.802119 7.517135 6.550544 6.205281 31 C 14.306909 13.515003 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199251 5.469878 4.173250 2.767722 2.221494 35 H 7.546482 6.960224 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217592 11.002636 8.605299 7.405460 7.369518 39 H 13.435919 13.014555 10.605651 9.483116 9.308602 40 H 12.417390 11.380488 9.210876 8.390239 7.932168 41 H 9.948690 8.986634 6.786931 5.913917 5.502134 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161577 24 C 4.880499 5.632730 6.062407 6.221652 5.788344 25 C 6.132394 6.712385 6.954224 7.133689 6.846958 26 C 7.190453 7.746788 8.098699 8.398000 8.142808 27 C 8.396752 8.852424 9.070948 9.366366 9.200265 28 C 8.689674 9.057732 9.053339 9.246466 9.153799 29 C 7.843653 8.196891 8.050573 8.119748 8.027959 30 C 6.538177 6.990924 6.941550 6.986780 6.796247 31 C 10.051277 10.348517 10.260608 10.456197 10.431041 32 H 5.705339 6.392946 7.101165 6.700064 5.841425 33 H 5.500773 6.100520 5.994826 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258114 7.640157 7.172854 38 H 7.230355 7.850340 8.384979 8.760447 8.453161 39 H 9.249836 9.700185 9.989637 10.349464 10.190793 40 H 8.343207 8.616590 8.292781 8.270850 8.245861 41 H 5.999445 6.438416 6.245499 6.145794 5.942133 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625476 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965312 3.098461 4.346625 4.736676 6.078039 35 H 4.883921 5.320165 6.782430 6.368731 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074265 12.194209 12.177217 11.026459 9.779198 34 H 6.994297 8.272509 8.735490 8.028441 6.704181 35 H 8.162310 9.020969 8.932685 7.958657 6.975331 36 H 6.258315 7.315368 7.290564 6.190832 4.903149 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730524 9.738334 8.632242 7.368983 43 H 8.453558 9.654838 9.879107 8.944843 7.635904 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127847 5.620324 6.061152 0.000000 35 H 10.054880 8.139804 6.990117 4.186910 0.000000 36 H 8.604307 6.918888 4.896921 3.974029 5.129432 37 H 6.632313 9.730598 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294091 6.874533 8.503363 39 H 2.671845 14.059699 13.176109 9.046124 9.917065 40 H 2.673134 13.268596 11.201488 8.646753 8.143492 41 H 4.596566 10.791822 8.889456 6.311272 6.326859 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231949 4.791813 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500077 6.336047 4.949237 4.294403 0.000000 41 H 4.083744 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875030 10.707092 8.879305 43 H 3.185548 6.905732 8.517538 10.538170 9.360290 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982784 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988238678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2690. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2476 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 0.000000127 -0.000000277 2 9 0.000000379 0.000001485 -0.000000256 3 9 0.000000989 -0.000000275 0.000000365 4 8 -0.000000488 -0.000000125 -0.000000129 5 1 -0.000000505 -0.000000138 -0.000000112 6 7 0.000000448 -0.000000496 0.000000241 7 7 -0.000000167 -0.000000342 0.000000038 8 7 0.000000163 -0.000000595 0.000000199 9 7 -0.000000152 -0.000000099 -0.000000015 10 7 -0.000000153 0.000000038 0.000000031 11 6 -0.000000011 -0.000000359 0.000000087 12 6 0.000000523 -0.000000677 0.000000365 13 6 0.000000098 -0.000000722 0.000000201 14 6 -0.000000044 -0.000000258 0.000000054 15 6 0.000000341 0.000000132 0.000000059 16 6 0.000000189 0.000000655 -0.000000111 17 6 0.000000527 0.000001014 -0.000000092 18 6 0.000001001 0.000000951 0.000000052 19 6 0.000001181 0.000000505 0.000000220 20 6 0.000000879 0.000000114 0.000000243 21 6 0.000000072 -0.000000235 0.000000083 22 6 -0.000000266 -0.000000080 -0.000000064 23 6 -0.000000911 0.000000180 -0.000000322 24 6 -0.000000505 0.000000032 -0.000000168 25 6 -0.000000431 0.000000041 -0.000000132 26 6 -0.000000821 0.000000185 -0.000000252 27 6 -0.000000708 0.000000282 -0.000000221 28 6 -0.000000286 0.000000036 -0.000000048 29 6 0.000000043 -0.000000173 0.000000150 30 6 0.000000016 -0.000000095 0.000000067 31 6 -0.000000122 -0.000000090 -0.000000309 32 1 -0.000000189 -0.000000155 -0.000000028 33 1 0.000000852 -0.000000846 0.000000466 34 1 -0.000000190 0.000000706 -0.000000237 35 1 0.000001203 0.000001215 0.000000066 36 1 0.000000318 -0.000000490 0.000000213 37 1 -0.000001235 0.000000322 -0.000000451 38 1 -0.000001148 0.000000286 -0.000000419 39 1 -0.000000992 0.000000285 -0.000000392 40 1 0.000000431 -0.000000254 0.000000174 41 1 0.000000293 -0.000000213 0.000000133 42 1 0.000000425 -0.000000870 0.000000342 43 1 -0.000000205 -0.000001002 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000484 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 0.000000026 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities 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= 0.00D+00 DEPred=-7.96D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.22434067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76477 0.23523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 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-0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.696371D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295345 7.292383 2 9 0 -1.137261 7.903290 3.757343 3 9 0 3.818451 9.714439 3.897117 4 8 0 3.133863 5.686786 4.876762 5 1 0 3.390447 5.429203 3.965275 6 7 0 5.357703 7.367968 0.980741 7 7 0 4.538676 5.974598 2.543787 8 7 0 5.011178 7.105346 3.122090 9 7 0 2.005103 7.550184 8.468286 10 7 0 -0.404178 9.354715 15.459120 11 6 0 4.766610 6.183696 1.261115 12 6 0 5.489159 7.921426 2.171406 13 6 0 4.924871 7.275096 4.562739 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372900 8.051387 4.906470 16 6 0 1.033186 7.531611 4.539909 17 6 0 0.076976 8.365155 4.097098 18 6 0 0.271854 9.797745 4.214309 19 6 0 1.548573 10.216221 4.189077 20 6 0 2.585774 9.405063 4.366249 21 6 0 3.014537 7.630053 6.283711 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049628 5.495461 8.874054 24 6 0 1.314164 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268657 6.512009 11.616527 27 6 0 -0.078753 7.037715 12.848044 28 6 0 0.241590 8.363920 13.153334 29 6 0 0.910807 9.151738 12.213443 30 6 0 1.253421 8.616111 10.983754 31 6 0 -0.115857 8.912708 14.429321 32 1 0 4.496764 5.456336 0.509058 33 1 0 5.909632 8.892035 2.388622 34 1 0 0.829910 6.474748 4.644884 35 1 0 -0.578245 10.415022 4.498065 36 1 0 3.615485 8.436272 6.690833 37 1 0 0.527475 4.685066 9.359732 38 1 0 0.014768 5.481117 11.398212 39 1 0 -0.597022 6.426375 13.577627 40 1 0 1.158825 10.179886 12.450661 41 1 0 1.771656 9.219634 10.249428 42 1 0 5.255221 8.280358 4.805181 43 1 0 5.586401 6.550801 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083830 4.047279 4.790701 4.066491 7 N 5.582215 6.116276 4.041861 2.738450 1.906965 8 N 5.633754 6.232460 2.971638 2.935217 2.479352 9 N 2.563262 5.673810 5.372878 4.200644 5.166707 10 N 9.355936 11.814213 12.314215 11.745541 12.724673 11 C 6.831497 6.636554 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677093 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713314 1.342805 3.982360 4.138369 4.429028 18 C 5.633792 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063073 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918781 25 C 3.990885 7.240331 7.745844 6.397005 7.375183 26 C 4.709671 8.104261 9.079972 7.369860 8.334249 27 C 6.083392 9.192959 10.122852 8.699842 9.670897 28 C 6.771022 9.507789 10.014759 9.167003 10.146344 29 C 6.299686 8.789700 8.827927 8.412774 9.382865 30 C 4.983863 7.644899 7.616175 7.029393 7.998895 31 C 8.201207 10.768161 11.271595 10.593330 11.572607 32 H 7.345232 6.948466 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255874 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671961 8.121901 5.281451 6.152277 38 H 4.435974 8.097961 9.415702 7.231900 8.163729 39 H 6.781259 9.945407 11.136429 9.495871 10.454261 40 H 7.123351 9.275164 8.969580 9.025114 9.977520 41 H 4.914456 7.234758 6.692238 6.572835 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306693 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819151 3.322577 3.615662 10.989506 16 C 5.603205 4.324033 4.244565 4.046865 11.163283 17 C 6.212257 5.294744 5.184989 4.846559 11.415177 18 C 6.498125 5.967652 5.559059 5.113903 11.273822 19 C 5.737198 5.444178 4.775525 5.062391 11.470365 20 C 4.826490 4.347791 3.566401 4.539214 11.488870 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041738 9.746744 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506011 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211892 10.805457 10.181034 4.217660 3.507820 30 C 10.884082 9.434169 8.843580 2.833514 4.829293 31 C 14.601725 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892767 4.291819 4.494392 4.141986 11.258990 35 H 7.542651 7.051203 6.639948 5.535670 11.013595 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036759 8.013098 8.054162 3.344692 7.737967 38 H 11.858788 9.955407 9.802879 4.102065 5.627721 39 H 13.965202 12.178881 11.884072 5.842890 3.486026 40 H 12.533815 11.280692 10.550623 4.846733 3.489227 41 H 10.109250 8.807018 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152065 2.772482 2.082459 5.053928 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061369 3.900197 2.590412 1.483027 17 C 5.898664 5.761676 4.990705 3.821323 2.454547 18 C 6.479624 5.908831 5.304312 4.364642 2.818376 19 C 5.932115 4.986512 4.493242 3.867051 2.425010 20 C 4.977460 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294863 10.883493 8.486375 7.339917 7.198777 27 C 12.588241 12.073656 9.681884 8.584750 8.372976 28 C 12.909456 12.179307 9.844642 8.843415 8.523551 29 C 11.984573 11.104840 8.841254 7.917958 7.532618 30 C 10.620210 9.802119 7.517134 6.550544 6.205282 31 C 14.306909 13.515003 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546485 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004034 5.731560 5.879562 38 H 11.217592 11.002637 8.605299 7.405460 7.369518 39 H 13.435919 13.014555 10.605651 9.483116 9.308602 40 H 12.417391 11.380488 9.210875 8.390239 7.932169 41 H 9.948690 8.986635 6.786930 5.913917 5.502135 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688770 4.610250 3.885673 23 C 4.788631 5.656898 6.389663 6.669597 6.161577 24 C 4.880499 5.632729 6.062406 6.221651 5.788344 25 C 6.132394 6.712385 6.954223 7.133689 6.846959 26 C 7.190453 7.746786 8.098698 8.397999 8.142808 27 C 8.396752 8.852423 9.070946 9.366365 9.200265 28 C 8.689675 9.057732 9.053339 9.246465 9.153799 29 C 7.843654 8.196892 8.050574 8.119748 8.027960 30 C 6.538179 6.990925 6.941550 6.986780 6.796248 31 C 10.051278 10.348518 10.260608 10.456197 10.431042 32 H 5.705340 6.392949 7.101167 6.700066 5.841425 33 H 5.500774 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172854 38 H 7.230354 7.850338 8.384977 8.760445 8.453161 39 H 9.249836 9.700184 9.989635 10.349463 10.190793 40 H 8.343209 8.616592 8.292783 8.270852 8.245863 41 H 5.999447 6.438418 6.245500 6.145795 5.942134 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965313 3.098461 4.346625 4.736677 6.078040 35 H 4.883920 5.320163 6.782428 6.368730 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411517 33 H 11.074265 12.194210 12.177217 11.026459 9.779199 34 H 6.994297 8.272510 8.735491 8.028443 6.704182 35 H 8.162307 9.020967 8.932684 7.958657 6.975331 36 H 6.258315 7.315368 7.290564 6.190832 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730524 9.738334 8.632241 7.368983 43 H 8.453558 9.654838 9.879106 8.944842 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127848 5.620324 6.061153 0.000000 35 H 10.054879 8.139807 6.990120 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129431 37 H 6.632313 9.730598 9.760255 5.052149 7.595447 38 H 4.580447 11.775508 11.294091 6.874532 8.503359 39 H 2.671845 14.059699 13.176109 9.046124 9.917062 40 H 2.673134 13.268596 11.201489 8.646755 8.143493 41 H 4.596565 10.791822 8.889456 6.311274 6.326860 42 H 11.039584 5.196828 2.577238 4.782186 6.219360 43 H 11.231947 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500076 6.336047 4.949237 4.294403 0.000000 41 H 4.083743 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875031 10.707092 8.879304 43 H 3.185548 6.905732 8.517539 10.538170 9.360288 41 42 43 41 H 0.000000 42 H 6.531255 0.000000 43 H 6.982782 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988048091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000833 0.000000092 -0.000000255 2 9 0.000000360 0.000001488 -0.000000278 3 9 0.000000984 -0.000000271 0.000000460 4 8 -0.000000513 -0.000000124 -0.000000130 5 1 -0.000000499 -0.000000117 -0.000000117 6 7 0.000000361 -0.000000399 0.000000186 7 7 -0.000000071 -0.000000331 0.000000085 8 7 0.000000208 -0.000000637 0.000000141 9 7 -0.000000199 -0.000000070 0.000000034 10 7 -0.000000162 0.000000040 -0.000000037 11 6 -0.000000083 -0.000000370 0.000000101 12 6 0.000000517 -0.000000710 0.000000477 13 6 0.000000143 -0.000000752 0.000000144 14 6 -0.000000019 -0.000000278 0.000000055 15 6 0.000000304 0.000000213 0.000000027 16 6 0.000000211 0.000000647 -0.000000043 17 6 0.000000547 0.000001020 -0.000000101 18 6 0.000001005 0.000000917 0.000000023 19 6 0.000001273 0.000000497 0.000000217 20 6 0.000000827 0.000000085 0.000000185 21 6 0.000000086 -0.000000231 0.000000064 22 6 -0.000000255 -0.000000109 -0.000000071 23 6 -0.000000878 0.000000208 -0.000000300 24 6 -0.000000526 0.000000007 -0.000000179 25 6 -0.000000428 0.000000025 -0.000000141 26 6 -0.000000725 0.000000154 -0.000000255 27 6 -0.000000666 0.000000174 -0.000000236 28 6 -0.000000291 0.000000031 -0.000000072 29 6 0.000000010 -0.000000106 0.000000049 30 6 -0.000000044 -0.000000093 0.000000006 31 6 -0.000000166 -0.000000027 -0.000000106 32 1 -0.000000202 -0.000000146 -0.000000041 33 1 0.000000848 -0.000000849 0.000000449 34 1 -0.000000204 0.000000706 -0.000000221 35 1 0.000001180 0.000001237 0.000000037 36 1 0.000000322 -0.000000489 0.000000221 37 1 -0.000001222 0.000000333 -0.000000458 38 1 -0.000001098 0.000000278 -0.000000393 39 1 -0.000000966 0.000000263 -0.000000357 40 1 0.000000393 -0.000000215 0.000000164 41 1 0.000000256 -0.000000201 0.000000123 42 1 0.000000430 -0.000000885 0.000000351 43 1 -0.000000214 -0.000001008 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000076 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 5.80D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.44805745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23708 0.76292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.010282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683765 5.295341 7.292387 2 9 0 -1.137257 7.903290 3.757344 3 9 0 3.818457 9.714440 3.897127 4 8 0 3.133864 5.686784 4.876762 5 1 0 3.390448 5.429202 3.965274 6 7 0 5.357689 7.367974 0.980738 7 7 0 4.538674 5.974598 2.543784 8 7 0 5.011176 7.105346 3.122088 9 7 0 2.005107 7.550182 8.468288 10 7 0 -0.404190 9.354720 15.459114 11 6 0 4.766600 6.183700 1.261111 12 6 0 5.489149 7.921429 2.171403 13 6 0 4.924873 7.275093 4.562737 14 6 0 3.516373 7.001178 5.052425 15 6 0 2.372903 8.051387 4.906474 16 6 0 1.033189 7.531611 4.539913 17 6 0 0.076980 8.365155 4.097100 18 6 0 0.271859 9.797745 4.214308 19 6 0 1.548578 10.216222 4.189079 20 6 0 2.585777 9.405062 4.366254 21 6 0 3.014542 7.630050 6.283714 22 6 0 2.263969 6.939203 7.351958 23 6 0 1.049635 5.495458 8.874057 24 6 0 1.314169 6.747656 9.348834 25 6 0 0.937961 7.291314 10.666854 26 6 0 0.268656 6.512009 11.616527 27 6 0 -0.078757 7.037716 12.848042 28 6 0 0.241585 8.363921 13.153332 29 6 0 0.910804 9.151739 12.213441 30 6 0 1.253421 8.616111 10.983754 31 6 0 -0.115866 8.912712 14.429316 32 1 0 4.496753 5.456340 0.509054 33 1 0 5.909621 8.892039 2.388619 34 1 0 0.829912 6.474749 4.644890 35 1 0 -0.578241 10.415023 4.498062 36 1 0 3.615492 8.436268 6.690835 37 1 0 0.527483 4.685063 9.359735 38 1 0 0.014768 5.481117 11.398213 39 1 0 -0.597028 6.426378 13.577625 40 1 0 1.158821 10.179887 12.450659 41 1 0 1.771658 9.219633 10.249428 42 1 0 5.255226 8.280354 4.805180 43 1 0 5.586403 6.550796 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967674 5.278153 0.000000 4 O 2.844514 4.940493 4.201233 0.000000 5 H 3.741706 5.163763 4.307098 0.981322 0.000000 6 N 7.591471 7.083814 4.047278 4.790699 4.066489 7 N 5.582215 6.116271 4.041864 2.738450 1.906965 8 N 5.633753 6.232454 2.971638 2.935217 2.479351 9 N 2.563262 5.673810 5.372873 4.200644 5.166707 10 N 9.355936 11.814205 12.314207 11.745542 12.724673 11 C 6.831496 6.636542 4.507070 3.998210 3.126589 12 C 6.899403 6.813574 2.997369 4.226106 3.719371 13 C 4.677092 6.147577 2.760001 2.414343 2.473608 14 C 3.359429 4.913991 2.964415 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605588 2.336963 3.596614 2.815970 3.210452 17 C 4.713319 1.342805 3.982362 4.138367 4.429025 18 C 5.633798 2.404866 3.561727 5.052713 5.373246 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867714 3.269060 2.402089 3.218726 22 C 1.744267 5.041730 4.696193 2.907209 3.875394 23 C 1.715764 6.063077 7.087737 4.512093 5.438744 24 C 2.544561 6.213673 6.692860 4.943296 5.918781 25 C 3.990885 7.240330 7.745838 6.397006 7.375183 26 C 4.709671 8.104259 9.079966 7.369861 8.334250 27 C 6.083392 9.192955 10.122846 8.699843 9.670897 28 C 6.771022 9.507784 10.014751 9.167003 10.146344 29 C 6.299686 8.789696 8.827920 8.412774 9.382866 30 C 4.983863 7.644897 7.616168 7.029393 7.998895 31 C 8.201207 10.768155 11.271587 10.593331 11.572607 32 H 7.345231 6.948454 5.483660 4.581205 3.629064 33 H 7.405473 7.246345 2.706456 4.916232 4.563257 34 H 3.021474 2.588092 4.470587 2.445986 2.848050 35 H 6.255882 2.677679 4.492537 6.023236 6.394744 36 H 3.736155 5.610530 3.078915 3.329037 4.064698 37 H 2.446090 6.671966 8.121898 5.281451 6.152277 38 H 4.435974 8.097960 9.415697 7.231901 8.163730 39 H 6.781259 9.945402 11.136422 9.495871 10.454262 40 H 7.123350 9.275159 8.969571 9.025114 9.977520 41 H 4.914456 7.234756 6.692231 6.572835 7.515213 42 H 5.277483 6.488757 2.223841 3.351403 3.508832 43 H 4.675121 6.978203 3.801614 2.605728 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633339 6.149487 0.000000 10 N 15.708908 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439421 12 C 1.319575 2.198232 1.340989 7.206049 14.606472 13 C 3.609248 2.432408 1.453180 4.884060 12.306697 14 C 4.483706 2.896937 2.443662 3.775375 11.367021 15 C 4.978695 3.819152 3.322576 3.615661 10.989501 16 C 5.603196 4.324031 4.244562 4.046863 11.163276 17 C 6.212244 5.294740 5.184984 4.846560 11.415171 18 C 6.498110 5.967647 5.559054 5.113905 11.273818 19 C 5.737185 5.444175 4.775521 5.062392 11.470361 20 C 4.826483 4.347791 3.566399 4.539212 11.488864 21 C 5.803497 4.364696 3.775942 2.407843 9.942343 22 C 7.095589 5.405856 5.046439 1.298653 8.870162 23 C 9.185321 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250391 1.377245 6.861856 25 C 10.647100 8.982380 8.576081 2.457541 5.387463 26 C 11.821630 10.041739 9.746745 3.742255 4.826925 27 C 13.057447 11.341456 10.977530 4.877228 3.506010 28 C 13.241543 11.693431 11.178500 5.071667 2.591397 29 C 12.211889 10.805459 10.181035 4.217660 3.507820 30 C 10.884080 9.434170 8.843581 2.833514 4.829293 31 C 14.601722 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349026 14.522951 34 H 5.892761 4.291819 4.494391 4.141982 11.258982 35 H 7.542634 7.051198 6.639943 5.535675 11.013592 36 H 6.064793 4.910205 4.056506 2.556918 9.689381 37 H 10.036757 8.013098 8.054161 3.344692 7.737967 38 H 11.858787 9.955408 9.802880 4.102065 5.627721 39 H 13.965200 12.178882 11.884073 5.842890 3.486026 40 H 12.533812 11.280693 10.550624 4.846733 3.489227 41 H 10.109247 8.807019 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111546 43 H 4.152066 2.772480 2.082459 5.053932 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744124 4.148312 2.689487 1.559412 0.000000 16 C 5.148375 5.061362 3.900196 2.590411 1.483026 17 C 5.898654 5.761665 4.990704 3.821322 2.454547 18 C 6.479614 5.908819 5.304311 4.364642 2.818376 19 C 5.932107 4.986501 4.493242 3.867052 2.425011 20 C 4.977457 3.930408 3.169660 2.667490 1.472953 21 C 5.512547 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018480 4.834575 4.749231 25 C 10.215346 9.658316 7.290815 6.184999 5.984877 26 C 11.294863 10.883491 8.486378 7.339918 7.198774 27 C 12.588240 12.073655 9.681887 8.584751 8.372972 28 C 12.909455 12.179306 9.844646 8.843416 8.523547 29 C 11.984571 11.104839 8.841257 7.917958 7.532614 30 C 10.620208 9.802117 7.517137 6.550544 6.205279 31 C 14.306908 13.515002 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882886 4.049550 4.422065 34 H 5.199248 5.469874 4.173249 2.767722 2.221494 35 H 7.546474 6.960213 6.336214 5.359806 3.803002 36 H 5.990076 4.919443 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217592 11.002636 8.605302 7.405461 7.369516 39 H 13.435918 13.014555 10.605655 9.483117 9.308598 40 H 12.417389 11.380487 9.210879 8.390239 7.932164 41 H 9.948689 8.986633 6.786933 5.913917 5.502132 42 H 4.146702 2.668395 1.085569 2.172793 2.893177 43 H 3.889202 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439367 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735095 4.062468 3.636596 2.647860 22 C 3.126237 4.172572 4.688774 4.610254 3.885672 23 C 4.788631 5.656902 6.389668 6.669601 6.161577 24 C 4.880497 5.632730 6.062409 6.221653 5.788342 25 C 6.132391 6.712384 6.954224 7.133689 6.846956 26 C 7.190449 7.746785 8.098698 8.397998 8.142805 27 C 8.396747 8.852420 9.070945 9.366363 9.200261 28 C 8.689669 9.057728 9.053336 9.246463 9.153794 29 C 7.843649 8.196888 8.050572 8.119746 8.027955 30 C 6.538174 6.990922 6.941550 6.986779 6.796244 31 C 10.051271 10.348512 10.260604 10.456193 10.431036 32 H 5.705335 6.392939 7.101157 6.700059 5.841423 33 H 5.500765 6.100509 5.994815 4.900389 3.901559 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377977 3.701236 2.720763 37 H 5.620432 6.437497 7.258118 7.640160 7.172854 38 H 7.230351 7.850337 8.384978 8.760445 8.453158 39 H 9.249831 9.700180 9.989633 10.349461 10.190789 40 H 8.343203 8.616587 8.292780 8.270848 8.245857 41 H 5.999443 6.438416 6.245501 6.145794 5.942130 42 H 4.296112 5.227122 5.242666 4.226867 2.929775 43 H 4.684979 5.877454 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349117 9.047509 9.483567 10.918472 33 H 5.014565 6.460579 8.787328 8.611687 9.788203 34 H 2.965312 3.098459 4.346624 4.736673 6.078035 35 H 4.883924 5.320169 6.782436 6.368735 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346850 43 H 3.051763 4.063339 6.029628 6.067315 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787012 11.411515 33 H 11.074263 12.194208 12.177215 11.026457 9.779196 34 H 6.994291 8.272503 8.735484 8.028436 6.704176 35 H 8.162310 9.020968 8.932683 7.958657 6.975333 36 H 6.258317 7.315369 7.290566 6.190833 4.903149 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730527 9.738337 8.632245 7.368986 43 H 8.453564 9.654845 9.879113 8.944849 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127840 5.620322 6.061146 0.000000 35 H 10.054877 8.139795 6.990105 4.186909 0.000000 36 H 8.604308 6.918887 4.896919 3.974028 5.129436 37 H 6.632313 9.730597 9.760252 5.052148 7.595455 38 H 4.580447 11.775507 11.294090 6.874527 8.503362 39 H 2.671845 14.059698 13.176108 9.046118 9.917062 40 H 2.673134 13.268594 11.201486 8.646748 8.143492 41 H 4.596565 10.791820 8.889453 6.311269 6.326863 42 H 11.039588 5.196829 2.577239 4.782186 6.219362 43 H 11.231955 4.791812 3.555717 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622502 2.247659 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500078 6.336047 4.949236 4.294403 0.000000 41 H 4.083744 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875033 10.707095 8.879308 43 H 3.185550 6.905733 8.517544 10.538177 9.360296 41 42 43 41 H 0.000000 42 H 6.531258 0.000000 43 H 6.982788 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990447837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 1446. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000889 0.000000089 -0.000000252 2 9 0.000000342 0.000001483 -0.000000267 3 9 0.000000856 -0.000000315 0.000000372 4 8 -0.000000473 -0.000000167 -0.000000143 5 1 -0.000000518 -0.000000130 -0.000000100 6 7 0.000000629 -0.000000475 0.000000088 7 7 -0.000000189 -0.000000094 0.000000133 8 7 0.000000118 -0.000000670 0.000000037 9 7 -0.000000161 -0.000000079 0.000000111 10 7 -0.000000079 -0.000000033 -0.000000062 11 6 -0.000000064 -0.000000512 0.000000160 12 6 0.000000439 -0.000000714 0.000000684 13 6 0.000000129 -0.000000709 0.000000064 14 6 -0.000000044 -0.000000225 0.000000045 15 6 0.000000342 0.000000219 0.000000023 16 6 0.000000200 0.000000669 -0.000000117 17 6 0.000000546 0.000000896 -0.000000073 18 6 0.000001015 0.000001055 0.000000065 19 6 0.000001300 0.000000395 0.000000259 20 6 0.000000939 0.000000162 0.000000170 21 6 0.000000102 -0.000000186 0.000000089 22 6 -0.000000300 -0.000000111 -0.000000105 23 6 -0.000000905 0.000000256 -0.000000308 24 6 -0.000000527 -0.000000027 -0.000000191 25 6 -0.000000455 0.000000024 -0.000000154 26 6 -0.000000775 0.000000183 -0.000000329 27 6 -0.000000718 0.000000094 -0.000000274 28 6 -0.000000266 -0.000000006 -0.000000095 29 6 0.000000122 -0.000000064 0.000000013 30 6 -0.000000007 -0.000000144 -0.000000014 31 6 -0.000000261 0.000000098 0.000000068 32 1 -0.000000174 -0.000000167 -0.000000063 33 1 0.000000874 -0.000000851 0.000000432 34 1 -0.000000193 0.000000684 -0.000000249 35 1 0.000001157 0.000001242 0.000000085 36 1 0.000000324 -0.000000489 0.000000230 37 1 -0.000001214 0.000000343 -0.000000466 38 1 -0.000001125 0.000000296 -0.000000400 39 1 -0.000000983 0.000000263 -0.000000343 40 1 0.000000427 -0.000000208 0.000000192 41 1 0.000000269 -0.000000203 0.000000136 42 1 0.000000413 -0.000000889 0.000000355 43 1 -0.000000222 -0.000000980 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000487 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 0.000000061 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.36D-11 DEPred=-7.01D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.92681092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80252 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000026 0.000004 NO Predicted change in Energy=-1.709646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683734 5.295353 7.292374 2 9 0 -1.137269 7.903304 3.757340 3 9 0 3.818446 9.714434 3.897096 4 8 0 3.133854 5.686787 4.876760 5 1 0 3.390437 5.429204 3.965273 6 7 0 5.357741 7.367952 0.980751 7 7 0 4.538674 5.974598 2.543790 8 7 0 5.011183 7.105342 3.122096 9 7 0 2.005091 7.550189 8.468282 10 7 0 -0.404151 9.354702 15.459133 11 6 0 4.766627 6.183689 1.261120 12 6 0 5.489187 7.921412 2.171416 13 6 0 4.924866 7.275096 4.562744 14 6 0 3.516362 7.001181 5.052421 15 6 0 2.372895 8.051390 4.906462 16 6 0 1.033179 7.531617 4.539900 17 6 0 0.076970 8.365165 4.097095 18 6 0 0.271853 9.797754 4.214309 19 6 0 1.548573 10.216225 4.189074 20 6 0 2.585772 9.405064 4.366239 21 6 0 3.014526 7.630057 6.283707 22 6 0 2.263948 6.939212 7.351949 23 6 0 1.049609 5.495468 8.874046 24 6 0 1.314152 6.747662 9.348827 25 6 0 0.937954 7.291317 10.666852 26 6 0 0.268684 6.511999 11.616539 27 6 0 -0.078719 7.037702 12.848059 28 6 0 0.241600 8.363914 13.153340 29 6 0 0.910785 9.151744 12.213435 30 6 0 1.253392 8.616120 10.983743 31 6 0 -0.115838 8.912699 14.429330 32 1 0 4.496783 5.456330 0.509063 33 1 0 5.909672 8.892016 2.388635 34 1 0 0.829901 6.474754 4.644871 35 1 0 -0.578243 10.415034 4.498071 36 1 0 3.615474 8.436275 6.690830 37 1 0 0.527452 4.685075 9.359722 38 1 0 0.014817 5.481100 11.398233 39 1 0 -0.596962 6.426353 13.577653 40 1 0 1.158785 10.179898 12.450646 41 1 0 1.771603 9.219651 10.249407 42 1 0 5.255214 8.280358 4.805184 43 1 0 5.586392 6.550803 5.045181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220721 0.000000 3 F 5.967678 5.278147 0.000000 4 O 2.844514 4.940500 4.201231 0.000000 5 H 3.741705 5.163771 4.307091 0.981322 0.000000 6 N 7.591480 7.083869 4.047280 4.790707 4.066497 7 N 5.582213 6.116285 4.041848 2.738449 1.906965 8 N 5.633755 6.232475 2.971634 2.935218 2.479355 9 N 2.563262 5.673808 5.372891 4.200643 5.166706 10 N 9.355936 11.814228 12.314237 11.745540 12.724671 11 C 6.831500 6.636579 4.507058 3.998213 3.126594 12 C 6.899411 6.813619 2.997378 4.226113 3.719378 13 C 4.677093 6.147585 2.760003 2.414343 2.473612 14 C 3.359429 4.913994 2.964417 1.380145 1.915426 15 C 3.709886 3.696439 2.423666 2.484207 2.965988 16 C 3.605580 2.336963 3.596610 2.815973 3.210452 17 C 4.713305 1.342805 3.982358 4.138372 4.429030 18 C 5.633783 2.404867 3.561726 5.052717 5.373250 19 C 5.819254 3.570678 2.342941 4.847869 5.134016 20 C 5.125003 4.060428 1.354729 3.792968 4.076238 21 C 2.870411 4.867709 3.269071 2.402090 3.218726 22 C 1.744267 5.041722 4.696204 2.907209 3.875393 23 C 1.715764 6.063067 7.087747 4.512092 5.438742 24 C 2.544561 6.213670 6.692876 4.943294 5.918779 25 C 3.990885 7.240334 7.745859 6.397004 7.375181 26 C 4.709670 8.104285 9.079989 7.369857 8.334246 27 C 6.083391 9.192984 10.122871 8.699839 9.670894 28 C 6.771021 9.507799 10.014778 9.167001 10.146342 29 C 6.299686 8.789691 8.827945 8.412774 9.382865 30 C 4.983863 7.644885 7.616191 7.029393 7.998895 31 C 8.201207 10.768174 11.271616 10.593328 11.572605 32 H 7.345235 6.948491 5.483645 4.581208 3.629067 33 H 7.405484 7.246398 2.706483 4.916240 4.563266 34 H 3.021471 2.588093 4.470581 2.445989 2.848047 35 H 6.255861 2.677682 4.492537 6.023237 6.394747 36 H 3.736156 5.610525 3.078934 3.329037 4.064698 37 H 2.446090 6.671954 8.121907 5.281449 6.152275 38 H 4.435973 8.098000 9.415719 7.231895 8.163724 39 H 6.781258 9.945444 11.136448 9.495866 10.454257 40 H 7.123351 9.275145 8.969597 9.025115 9.977521 41 H 4.914456 7.234725 6.692251 6.572838 7.515215 42 H 5.277484 6.488758 2.223848 3.351403 3.508835 43 H 4.675123 6.978210 3.801617 2.605731 2.691915 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205887 6.633335 6.149486 0.000000 10 N 15.708918 14.235965 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838149 15.439425 12 C 1.319575 2.198232 1.340989 7.206057 14.606477 13 C 3.609248 2.432409 1.453180 4.884054 12.306684 14 C 4.483714 2.896934 2.443664 3.775375 11.367020 15 C 4.978715 3.819147 3.322579 3.615666 10.989517 16 C 5.603228 4.324033 4.244572 4.046868 11.163297 17 C 6.212292 5.294749 5.185001 4.846557 11.415191 18 C 6.498161 5.967656 5.559071 5.113898 11.273834 19 C 5.737226 5.444177 4.775532 5.062389 11.470379 20 C 4.826506 4.347786 3.566403 4.539219 11.488885 21 C 5.803507 4.364693 3.775943 2.407843 9.942344 22 C 7.095599 5.405853 5.046439 1.298653 8.870163 23 C 9.185331 7.243982 7.167335 2.302057 7.769844 24 C 9.314508 7.569921 7.250390 1.377245 6.861856 25 C 10.647109 8.982376 8.576079 2.457541 5.387463 26 C 11.821638 10.041732 9.746738 3.742254 4.826925 27 C 13.057455 11.341449 10.977523 4.877228 3.506010 28 C 13.241554 11.693426 11.178496 5.071668 2.591397 29 C 12.211901 10.805456 10.181035 4.217660 3.507820 30 C 10.884091 9.434168 8.843582 2.833515 4.829293 31 C 14.601732 13.098206 12.546172 6.472161 1.157145 32 H 2.148963 2.100113 3.132378 8.598950 16.208673 33 H 2.146983 3.227233 2.130129 7.349038 14.522960 34 H 5.892785 4.291817 4.494397 4.141992 11.259007 35 H 7.542689 7.051207 6.639959 5.535660 11.013605 36 H 6.064800 4.910202 4.056506 2.556916 9.689378 37 H 10.036766 8.013095 8.054161 3.344691 7.737966 38 H 11.858792 9.955399 9.802870 4.102064 5.627721 39 H 13.965207 12.178874 11.884064 5.842889 3.486026 40 H 12.533825 11.280692 10.550626 4.846734 3.489228 41 H 10.109261 8.807019 8.109485 2.452352 5.647424 42 H 3.933101 3.308151 2.067124 4.951235 12.111534 43 H 4.152060 2.772487 2.082459 5.053920 12.336890 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540596 0.000000 14 C 4.074975 3.610963 1.516145 0.000000 15 C 4.744131 4.148331 2.689485 1.559410 0.000000 16 C 5.148393 5.061390 3.900199 2.590413 1.483027 17 C 5.898684 5.761706 4.990709 3.821324 2.454547 18 C 6.479645 5.908863 5.304313 4.364641 2.818376 19 C 5.932128 4.986538 4.493242 3.867049 2.425008 20 C 4.977464 3.930432 3.169659 2.667489 1.472953 21 C 5.512551 4.808302 2.595594 1.470846 1.576710 22 C 6.628153 6.181003 3.869492 2.619200 2.688720 23 C 8.499795 8.397637 6.063993 4.791332 4.901585 24 C 8.811847 8.385931 6.018474 4.834574 4.749237 25 C 10.215350 9.658322 7.290807 6.184998 5.984886 26 C 11.294865 10.883494 8.486364 7.339915 7.198788 27 C 12.588243 12.073658 9.681873 8.584748 8.372988 28 C 12.909459 12.179311 9.844635 8.843415 8.523560 29 C 11.984577 11.104847 8.841252 7.917959 7.532623 30 C 10.620214 9.802127 7.517133 6.550545 6.205284 31 C 14.306912 13.515007 11.199999 10.235878 9.880317 32 H 1.080490 3.134472 4.463575 4.897948 5.530132 33 H 3.148471 1.079844 2.882884 4.049561 4.422092 34 H 5.199260 5.469894 4.173251 2.767723 2.221494 35 H 7.546507 6.960258 6.336213 5.359803 3.803000 36 H 5.990078 4.919450 2.755284 2.180298 2.208191 37 H 9.263034 9.314743 7.004032 5.731559 5.879563 38 H 11.217592 11.002636 8.605284 7.405457 7.369532 39 H 13.435920 13.014555 10.605637 9.483113 9.308616 40 H 12.417395 11.380497 9.210877 8.390241 7.932170 41 H 9.948695 8.986645 6.786936 5.913921 5.502131 42 H 4.146701 2.668393 1.085569 2.172792 2.893173 43 H 3.889204 3.185364 1.093144 2.118471 3.549306 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450528 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641266 3.735089 4.062459 3.636588 2.647860 22 C 3.126236 4.172564 4.688762 4.610245 3.885674 23 C 4.788631 5.656894 6.389657 6.669593 6.161579 24 C 4.880503 5.632728 6.062402 6.221650 5.788349 25 C 6.132402 6.712388 6.954224 7.133691 6.846967 26 C 7.190472 7.746806 8.098716 8.398014 8.142823 27 C 8.396771 8.852444 9.070966 9.366381 9.200282 28 C 8.689687 9.057741 9.053346 9.246474 9.153812 29 C 7.843656 8.196886 8.050564 8.119746 8.027966 30 C 6.538176 6.990913 6.941535 6.986773 6.796251 31 C 10.051291 10.348529 10.260618 10.456208 10.431056 32 H 5.705350 6.392968 7.101187 6.700077 5.841427 33 H 5.500801 6.100559 5.994869 4.900438 3.901595 34 H 1.081341 2.107277 3.396930 3.837036 3.427453 35 H 3.303411 2.189075 1.088218 2.158321 3.323915 36 H 3.480396 4.387885 4.377966 3.701228 2.720765 37 H 5.620431 6.437487 7.258106 7.640151 7.172855 38 H 7.230380 7.850370 8.385006 8.760467 8.453179 39 H 9.249862 9.700214 9.989664 10.349486 10.190813 40 H 8.343205 8.616577 8.292764 8.270842 8.245866 41 H 5.999433 6.438391 6.245467 6.145774 5.942131 42 H 4.296111 5.227121 5.242663 4.226862 2.929771 43 H 4.684982 5.877458 6.283102 5.520166 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345762 7.349121 9.047513 9.483571 10.918477 33 H 5.014578 6.460590 8.787338 8.611697 9.788212 34 H 2.965315 3.098464 4.346630 4.736684 6.078051 35 H 4.883910 5.320151 6.782417 6.368721 7.078864 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141674 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762174 4.151187 6.480614 6.206917 7.346842 43 H 3.051759 4.063333 6.029622 6.067302 7.332089 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931776 13.254689 13.654244 12.787017 11.411520 33 H 11.074269 12.194214 12.177224 11.026469 9.779210 34 H 6.994319 8.272532 8.735505 8.028448 6.704184 35 H 8.162324 9.020986 8.932687 7.958640 6.975307 36 H 6.258311 7.315363 7.290562 6.190833 4.903150 37 H 2.915104 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624797 9.730512 9.738327 8.632240 7.368983 43 H 8.453536 9.654815 9.879089 8.944834 7.635898 31 32 33 34 35 31 C 0.000000 32 H 15.066407 0.000000 33 H 13.464232 4.163290 0.000000 34 H 10.127864 5.620331 6.061173 0.000000 35 H 10.054886 8.139830 6.990161 4.186911 0.000000 36 H 8.604305 6.918889 4.896930 3.974032 5.129420 37 H 6.632312 9.730601 9.760261 5.052153 7.595435 38 H 4.580447 11.775511 11.294092 6.874562 8.503390 39 H 2.671845 14.059702 13.176111 9.046152 9.917093 40 H 2.673134 13.268600 11.201502 8.646755 8.143464 41 H 4.596565 10.791826 8.889471 6.311266 6.326814 42 H 11.039576 5.196828 2.577237 4.782186 6.219355 43 H 11.231929 4.791815 3.555703 4.773912 7.296187 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247660 0.000000 39 H 8.319419 4.699712 2.453090 0.000000 40 H 6.500079 6.336046 4.949237 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503740 7.484759 8.875015 10.707077 8.879306 43 H 3.185542 6.905728 8.517510 10.538141 9.360286 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982788 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186506 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3982768089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000040 0.000021 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1952 63. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000786 0.000000171 -0.000000349 2 9 0.000000553 0.000001563 -0.000000209 3 9 0.000001264 -0.000000209 0.000000321 4 8 -0.000000567 -0.000000069 0.000000005 5 1 -0.000000396 -0.000000084 -0.000000199 6 7 0.000000220 -0.000000553 0.000000512 7 7 -0.000000171 -0.000000667 -0.000000056 8 7 0.000000071 -0.000000522 0.000000486 9 7 -0.000000102 -0.000000161 -0.000000196 10 7 -0.000000204 0.000000098 0.000000078 11 6 0.000000130 -0.000000120 -0.000000039 12 6 0.000000717 -0.000000656 -0.000000156 13 6 0.000000094 -0.000000787 0.000000260 14 6 -0.000000053 -0.000000393 -0.000000006 15 6 0.000000345 0.000000073 0.000000088 16 6 0.000000262 0.000000554 -0.000000055 17 6 0.000000322 0.000001195 -0.000000191 18 6 0.000000999 0.000000763 0.000000098 19 6 0.000000980 0.000000676 0.000000159 20 6 0.000000722 0.000000043 0.000000342 21 6 -0.000000067 -0.000000284 0.000000099 22 6 -0.000000166 -0.000000030 0.000000062 23 6 -0.000000919 0.000000061 -0.000000341 24 6 -0.000000460 0.000000151 -0.000000127 25 6 -0.000000406 0.000000017 -0.000000130 26 6 -0.000000835 0.000000164 -0.000000180 27 6 -0.000000702 0.000000171 -0.000000295 28 6 -0.000000266 0.000000087 -0.000000107 29 6 0.000000075 -0.000000220 0.000000024 30 6 0.000000034 0.000000026 0.000000104 31 6 -0.000000114 -0.000000107 -0.000000206 32 1 -0.000000206 -0.000000121 0.000000042 33 1 0.000000826 -0.000000813 0.000000486 34 1 -0.000000205 0.000000750 -0.000000205 35 1 0.000001264 0.000001175 0.000000009 36 1 0.000000275 -0.000000484 0.000000206 37 1 -0.000001284 0.000000306 -0.000000423 38 1 -0.000001161 0.000000288 -0.000000424 39 1 -0.000001016 0.000000279 -0.000000372 40 1 0.000000418 -0.000000224 0.000000178 41 1 0.000000271 -0.000000232 0.000000141 42 1 0.000000451 -0.000000834 0.000000337 43 1 -0.000000207 -0.000001039 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000066 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.05D-11 DEPred=-1.71D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.34543184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 0.00000 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0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 -0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12907 D3 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D4 3.13642 -0.00000 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2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87429 0.00000 0.00000 0.00001 0.00001 -2.87428 D48 0.28073 0.00000 0.00000 0.00001 0.00001 0.28074 D49 -0.28243 0.00000 0.00000 0.00001 0.00001 -0.28243 D50 2.87259 0.00000 0.00000 0.00001 0.00001 2.87260 D51 2.28979 0.00000 0.00000 0.00001 0.00001 2.28981 D52 -0.83837 0.00000 0.00000 0.00001 0.00001 -0.83836 D53 0.07593 -0.00000 0.00000 -0.00001 -0.00001 0.07591 D54 3.06432 -0.00000 0.00000 -0.00001 -0.00001 3.06430 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51424 -0.00000 0.00000 -0.00001 -0.00001 0.51423 D57 1.24420 -0.00000 0.00000 -0.00002 -0.00002 1.24419 D58 -2.05059 -0.00000 0.00000 -0.00001 -0.00001 -2.05061 D59 -0.20026 -0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55733 0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44615 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73688 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 -0.00000 0.00000 0.00000 0.00000 -0.11764 D76 2.99892 0.00000 0.00000 0.00001 0.00001 2.99893 D77 1.21628 0.00000 0.00000 0.00000 0.00000 1.21628 D78 -1.95034 0.00000 0.00000 0.00001 0.00001 -1.95033 D79 -2.71106 -0.00000 0.00000 0.00000 0.00000 -2.71106 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40551 D81 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D84 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D85 -3.11009 -0.00000 0.00000 -0.00004 -0.00004 -3.11014 D86 0.03162 -0.00000 0.00000 -0.00004 -0.00004 0.03157 D87 0.03284 -0.00000 0.00000 -0.00004 -0.00004 0.03280 D88 -3.10864 -0.00000 0.00000 -0.00004 -0.00004 -3.10868 D89 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 -0.00000 -0.00000 0.00352 D91 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 0.00000 -0.00001 -0.00001 -3.13819 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.667042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295346 7.292383 2 9 0 -1.137261 7.903282 3.757339 3 9 0 3.818448 9.714441 3.897118 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390455 5.429204 3.965277 6 7 0 5.357699 7.367969 0.980741 7 7 0 4.538684 5.974596 2.543790 8 7 0 5.011179 7.105348 3.122091 9 7 0 2.005104 7.550185 8.468287 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766614 6.183693 1.261118 12 6 0 5.489153 7.921429 2.171404 13 6 0 4.924871 7.275101 4.562740 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906469 16 6 0 1.033185 7.531608 4.539908 17 6 0 0.076974 8.365150 4.097095 18 6 0 0.271850 9.797740 4.214303 19 6 0 1.548568 10.216220 4.189073 20 6 0 2.585770 9.405063 4.366247 21 6 0 3.014536 7.630055 6.283711 22 6 0 2.263964 6.939207 7.351955 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314165 6.747658 9.348832 25 6 0 0.937960 7.291315 10.666855 26 6 0 0.268644 6.512014 11.616522 27 6 0 -0.078765 7.037719 12.848039 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910823 9.151733 12.213450 30 6 0 1.253436 8.616106 10.983761 31 6 0 -0.115854 8.912707 14.429323 32 1 0 4.496772 5.456330 0.509063 33 1 0 5.909620 8.892042 2.388618 34 1 0 0.829911 6.474746 4.644886 35 1 0 -0.578251 10.415016 4.498055 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527477 4.685066 9.359732 38 1 0 0.014742 5.481126 11.398201 39 1 0 -0.597045 6.426383 13.577617 40 1 0 1.158851 10.179877 12.450673 41 1 0 1.771681 9.219626 10.249439 42 1 0 5.255220 8.280363 4.805180 43 1 0 5.586401 6.550807 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163769 4.307097 0.981322 0.000000 6 N 7.591471 7.083824 4.047280 4.790698 4.066487 7 N 5.582214 6.116280 4.041866 2.738450 1.906963 8 N 5.633753 6.232460 2.971639 2.935216 2.479349 9 N 2.563262 5.673814 5.372877 4.200643 5.166707 10 N 9.355936 11.814220 12.314215 11.745541 12.724673 11 C 6.831495 6.636554 4.507072 3.998209 3.126587 12 C 6.899403 6.813581 2.997371 4.226105 3.719368 13 C 4.677093 6.147579 2.760001 2.414342 2.473607 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605583 2.336963 3.596613 2.815971 3.210455 17 C 4.713313 1.342804 3.982361 4.138369 4.429030 18 C 5.633792 2.404866 3.561727 5.052714 5.373250 19 C 5.819262 3.570679 2.342941 4.847870 5.134019 20 C 5.125004 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063073 7.087738 4.512093 5.438744 24 C 2.544561 6.213675 6.692864 4.943295 5.918781 25 C 3.990885 7.240335 7.745843 6.397005 7.375183 26 C 4.709671 8.104255 9.079970 7.369861 8.334250 27 C 6.083392 9.192955 10.122850 8.699842 9.670897 28 C 6.771022 9.507795 10.014758 9.167002 10.146344 29 C 6.299686 8.789715 8.827928 8.412773 9.382865 30 C 4.983863 7.644915 7.616176 7.029392 7.998894 31 C 8.201207 10.768168 11.271595 10.593330 11.572607 32 H 7.345230 6.948468 5.483662 4.581203 3.629062 33 H 7.405474 7.246349 2.706457 4.916231 4.563255 34 H 3.021470 2.588092 4.470586 2.445987 2.848054 35 H 6.255875 2.677678 4.492537 6.023237 6.394748 36 H 3.736156 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281450 6.152278 38 H 4.435974 8.097946 9.415699 7.231901 8.163730 39 H 6.781259 9.945397 11.136426 9.495871 10.454262 40 H 7.123351 9.275186 8.969582 9.025113 9.977519 41 H 4.914456 7.234781 6.692240 6.572834 7.515212 42 H 5.277485 6.488758 2.223842 3.351403 3.508831 43 H 4.675122 6.978204 3.801614 2.605728 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633338 6.149486 0.000000 10 N 15.708910 14.235970 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609249 2.432408 1.453180 4.884057 12.306692 14 C 4.483706 2.896937 2.443663 3.775375 11.367020 15 C 4.978698 3.819155 3.322577 3.615664 10.989507 16 C 5.603201 4.324037 4.244565 4.046867 11.163285 17 C 6.212252 5.294748 5.184989 4.846563 11.415183 18 C 6.498120 5.967656 5.559059 5.113908 11.273830 19 C 5.737194 5.444182 4.775525 5.062395 11.470371 20 C 4.826489 4.347796 3.566402 4.539215 11.488871 21 C 5.803498 4.364697 3.775942 2.407842 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185321 7.243984 7.167335 2.302057 7.769845 24 C 9.314499 7.569924 7.250390 1.377245 6.861856 25 C 10.647101 8.982379 8.576080 2.457541 5.387464 26 C 11.821631 10.041738 9.746745 3.742255 4.826925 27 C 13.057448 11.341455 10.977530 4.877228 3.506011 28 C 13.241545 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805457 10.181032 4.217659 3.507820 30 C 10.884081 9.434169 8.843578 2.833514 4.829293 31 C 14.601724 13.098210 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349027 14.522952 34 H 5.892764 4.291824 4.494393 4.141986 11.258991 35 H 7.542645 7.051206 6.639948 5.535677 11.013607 36 H 6.064795 4.910206 4.056507 2.556916 9.689379 37 H 10.036757 8.013097 8.054161 3.344692 7.737968 38 H 11.858787 9.955408 9.802881 4.102065 5.627721 39 H 13.965201 12.178882 11.884073 5.842890 3.486026 40 H 12.533814 11.280691 10.550621 4.846733 3.489227 41 H 10.109249 8.807017 8.109476 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111542 43 H 4.152066 2.772479 2.082459 5.053926 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744128 4.148314 2.689487 1.559411 0.000000 16 C 5.148381 5.061365 3.900197 2.590412 1.483027 17 C 5.898664 5.761670 4.990705 3.821323 2.454547 18 C 6.479625 5.908826 5.304312 4.364642 2.818376 19 C 5.932116 4.986507 4.493243 3.867052 2.425010 20 C 4.977462 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576710 22 C 6.628149 6.180996 3.869493 2.619200 2.688720 23 C 8.499790 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215346 9.658316 7.290812 6.184999 5.984881 26 C 11.294863 10.883492 8.486377 7.339918 7.198775 27 C 12.588240 12.073656 9.681885 8.584751 8.372974 28 C 12.909456 12.179306 9.844641 8.843415 8.523552 29 C 11.984572 11.104838 8.841250 7.917957 7.532622 30 C 10.620209 9.802117 7.517130 6.550543 6.205286 31 C 14.306908 13.515002 11.200005 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199253 5.469876 4.173250 2.767723 2.221494 35 H 7.546485 6.960220 6.336214 5.359805 3.803002 36 H 5.990078 4.919445 2.755287 2.180298 2.208190 37 H 9.263030 9.314737 7.004034 5.731560 5.879562 38 H 11.217591 11.002637 8.605303 7.405461 7.369513 39 H 13.435918 13.014556 10.605654 9.483117 9.308599 40 H 12.417391 11.380486 9.210870 8.390238 7.932174 41 H 9.948690 8.986632 6.786924 5.913916 5.502142 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647860 22 C 3.126238 4.172572 4.688773 4.610253 3.885673 23 C 4.788630 5.656899 6.389665 6.669598 6.161577 24 C 4.880500 5.632732 6.062410 6.221654 5.788344 25 C 6.132396 6.712389 6.954228 7.133692 6.846960 26 C 7.190449 7.746782 8.098695 8.397997 8.142806 27 C 8.396749 8.852420 9.070945 9.366364 9.200263 28 C 8.689677 9.057737 9.053346 9.246471 9.153801 29 C 7.843661 8.196905 8.050589 8.119759 8.027965 30 C 6.538186 6.990938 6.941566 6.986792 6.796253 31 C 10.051280 10.348523 10.260616 10.456202 10.431043 32 H 5.705342 6.392951 7.101169 6.700069 5.841429 33 H 5.500768 6.100513 5.994819 4.900393 3.901562 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437493 7.258114 7.640157 7.172853 38 H 7.230345 7.850326 8.384966 8.760438 8.453155 39 H 9.249830 9.700177 9.989629 10.349458 10.190789 40 H 8.343220 8.616610 8.292804 8.270867 8.245870 41 H 5.999460 6.438439 6.245525 6.145813 5.942144 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349118 9.047508 9.483567 10.918473 33 H 5.014566 6.460579 8.787329 8.611688 9.788203 34 H 2.965312 3.098461 4.346623 4.736676 6.078040 35 H 4.883922 5.320167 6.782431 6.368736 7.078876 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719955 4.035151 2.670400 2.141893 42 H 2.762177 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063335 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787014 11.411517 33 H 11.074265 12.194210 12.177216 11.026456 9.779196 34 H 6.994291 8.272505 8.735491 8.028448 6.704188 35 H 8.162305 9.020967 8.932694 7.958678 6.975352 36 H 6.258317 7.315368 7.290563 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738334 8.632238 7.368980 43 H 8.453561 9.654839 9.879103 8.944835 7.635895 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127849 5.620327 6.061148 0.000000 35 H 10.054890 8.139809 6.990110 4.186910 0.000000 36 H 8.604306 6.918889 4.896921 3.974029 5.129433 37 H 6.632313 9.730595 9.760253 5.052147 7.595450 38 H 4.580447 11.775506 11.294092 6.874522 8.503348 39 H 2.671845 14.059697 13.176110 9.046117 9.917056 40 H 2.673134 13.268597 11.201485 8.646763 8.143522 41 H 4.596565 10.791823 8.889452 6.311284 6.326891 42 H 11.039584 5.196829 2.577239 4.782187 6.219361 43 H 11.231944 4.791811 3.555718 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949236 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875036 10.707096 8.879299 43 H 3.185548 6.905732 8.517546 10.538174 9.360278 41 42 43 41 H 0.000000 42 H 6.531249 0.000000 43 H 6.982771 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987622582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000040 -0.000024 0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1947 16. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2269 211. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000105 -0.000000225 2 9 0.000000204 0.000001394 -0.000000307 3 9 0.000000847 -0.000000281 0.000000429 4 8 -0.000000432 -0.000000152 -0.000000225 5 1 -0.000000603 -0.000000186 -0.000000036 6 7 0.000000552 -0.000000449 0.000000137 7 7 -0.000000224 -0.000000321 0.000000064 8 7 0.000000268 -0.000000578 -0.000000069 9 7 -0.000000188 -0.000000088 0.000000108 10 7 -0.000000064 -0.000000093 -0.000000224 11 6 -0.000000083 -0.000000427 0.000000151 12 6 0.000000464 -0.000000655 0.000000601 13 6 0.000000058 -0.000000666 0.000000318 14 6 -0.000000027 -0.000000209 0.000000092 15 6 0.000000315 0.000000128 0.000000156 16 6 0.000000098 0.000000716 -0.000000161 17 6 0.000000786 0.000000998 -0.000000020 18 6 0.000001037 0.000001039 0.000000036 19 6 0.000001226 0.000000383 0.000000243 20 6 0.000000947 0.000000194 0.000000124 21 6 0.000000174 -0.000000228 0.000000015 22 6 -0.000000341 -0.000000098 -0.000000177 23 6 -0.000000888 0.000000297 -0.000000292 24 6 -0.000000564 -0.000000025 -0.000000170 25 6 -0.000000439 0.000000082 -0.000000142 26 6 -0.000000749 0.000000181 -0.000000380 27 6 -0.000000733 0.000000212 -0.000000183 28 6 -0.000000298 -0.000000029 -0.000000064 29 6 0.000000071 -0.000000019 0.000000119 30 6 -0.000000016 -0.000000266 -0.000000037 31 6 -0.000000254 0.000000124 0.000000090 32 1 -0.000000176 -0.000000169 -0.000000046 33 1 0.000000850 -0.000000886 0.000000463 34 1 -0.000000184 0.000000689 -0.000000253 35 1 0.000001191 0.000001240 0.000000083 36 1 0.000000355 -0.000000484 0.000000217 37 1 -0.000001199 0.000000311 -0.000000464 38 1 -0.000001104 0.000000268 -0.000000394 39 1 -0.000000966 0.000000267 -0.000000362 40 1 0.000000417 -0.000000239 0.000000178 41 1 0.000000287 -0.000000190 0.000000125 42 1 0.000000406 -0.000000884 0.000000331 43 1 -0.000000146 -0.000001007 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000046 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities 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= 1.59D-11 DEPred=-1.67D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.38255778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 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2.18808 -0.00000 0.00000 0.00000 0.00000 2.18808 A45 2.02964 0.00000 0.00000 -0.00000 -0.00000 2.02964 A46 2.15306 0.00000 0.00000 -0.00000 -0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93656 0.00000 0.00000 0.00000 0.00000 1.93657 A49 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A50 2.19582 0.00000 0.00000 0.00000 0.00000 2.19582 A51 2.09777 0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A54 2.24710 0.00000 0.00000 0.00000 0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A57 2.21387 -0.00000 0.00000 -0.00000 -0.00000 2.21387 A58 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A59 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.098396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683747 5.295345 7.292381 2 9 0 -1.137259 7.903313 3.757341 3 9 0 3.818463 9.714436 3.897122 4 8 0 3.133852 5.686784 4.876758 5 1 0 3.390434 5.429202 3.965271 6 7 0 5.357712 7.367963 0.980744 7 7 0 4.538667 5.974596 2.543783 8 7 0 5.011177 7.105339 3.122091 9 7 0 2.005100 7.550183 8.468286 10 7 0 -0.404180 9.354715 15.459119 11 6 0 4.766606 6.183696 1.261112 12 6 0 5.489168 7.921417 2.171410 13 6 0 4.924869 7.275086 4.562740 14 6 0 3.516367 7.001176 5.052423 15 6 0 2.372902 8.051390 4.906471 16 6 0 1.033185 7.531621 4.539908 17 6 0 0.076980 8.365171 4.097098 18 6 0 0.271867 9.797760 4.214311 19 6 0 1.548588 10.216230 4.189081 20 6 0 2.585784 9.405065 4.366252 21 6 0 3.014537 7.630049 6.283712 22 6 0 2.263959 6.939204 7.351954 23 6 0 1.049620 5.495461 8.874052 24 6 0 1.314161 6.747657 9.348831 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268696 6.511994 11.616544 27 6 0 -0.078715 7.037700 12.848061 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910766 9.151750 12.213425 30 6 0 1.253380 8.616123 10.983737 31 6 0 -0.115859 8.912708 14.429320 32 1 0 4.496757 5.456340 0.509053 33 1 0 5.909650 8.892022 2.388630 34 1 0 0.829904 6.474760 4.644881 35 1 0 -0.578229 10.415042 4.498068 36 1 0 3.615489 8.436264 6.690834 37 1 0 0.527463 4.685068 9.359728 38 1 0 0.014842 5.481090 11.398245 39 1 0 -0.596951 6.426350 13.577658 40 1 0 1.158752 10.179909 12.450630 41 1 0 1.771585 9.219656 10.249398 42 1 0 5.255225 8.280345 4.805184 43 1 0 5.586395 6.550786 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163764 4.307096 0.981322 0.000000 6 N 7.591477 7.083836 4.047281 4.790704 4.066494 7 N 5.582215 6.116274 4.041859 2.738451 1.906967 8 N 5.633754 6.232461 2.971637 2.935218 2.479354 9 N 2.563262 5.673810 5.372877 4.200644 5.166706 10 N 9.355936 11.814210 12.314214 11.745542 12.724672 11 C 6.831500 6.636555 4.507066 3.998213 3.126593 12 C 6.899407 6.813592 2.997375 4.226110 3.719376 13 C 4.677092 6.147580 2.760002 2.414343 2.473611 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210450 17 C 4.713318 1.342805 3.982361 4.138369 4.429025 18 C 5.633796 2.404867 3.561727 5.052714 5.373246 19 C 5.819265 3.570680 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875393 23 C 1.715764 6.063078 7.087740 4.512093 5.438743 24 C 2.544561 6.213675 6.692864 4.943295 5.918780 25 C 3.990885 7.240333 7.745844 6.397005 7.375182 26 C 4.709670 8.104292 9.079975 7.369858 8.334247 27 C 6.083391 9.192985 10.122855 8.699840 9.670895 28 C 6.771022 9.507789 10.014758 9.167003 10.146344 29 C 6.299686 8.789673 8.827922 8.412776 9.382866 30 C 4.983863 7.644870 7.616170 7.029395 7.998896 31 C 8.201207 10.768159 11.271594 10.593330 11.572607 32 H 7.345235 6.948467 5.483656 4.581208 3.629067 33 H 7.405478 7.246367 2.706469 4.916236 4.563262 34 H 3.021476 2.588092 4.470585 2.445987 2.848048 35 H 6.255878 2.677680 4.492537 6.023236 6.394744 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671966 8.121901 5.281450 6.152276 38 H 4.435974 8.098019 9.415709 7.231896 8.163725 39 H 6.781258 9.945450 11.136434 9.495868 10.454259 40 H 7.123350 9.275118 8.969572 9.025117 9.977522 41 H 4.914456 7.234703 6.692228 6.572839 7.515215 42 H 5.277483 6.488758 2.223843 3.351403 3.508834 43 H 4.675120 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205882 6.633338 6.149487 0.000000 10 N 15.708912 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306693 14 C 4.483710 2.896936 2.443663 3.775375 11.367021 15 C 4.978704 3.819149 3.322577 3.615662 10.989505 16 C 5.603210 4.324031 4.244566 4.046865 11.163281 17 C 6.212263 5.294741 5.184989 4.846559 11.415175 18 C 6.498129 5.967648 5.559059 5.113903 11.273821 19 C 5.737201 5.444174 4.775524 5.062392 11.470365 20 C 4.826493 4.347788 3.566400 4.539214 11.488869 21 C 5.803501 4.364695 3.775942 2.407843 9.942344 22 C 7.095594 5.405855 5.046439 1.298653 8.870163 23 C 9.185326 7.243985 7.167335 2.302057 7.769844 24 C 9.314503 7.569924 7.250391 1.377245 6.861855 25 C 10.647104 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041735 9.746739 3.742254 4.826925 27 C 13.057450 11.341452 10.977525 4.877228 3.506010 28 C 13.241548 11.693430 11.178499 5.071668 2.591397 29 C 12.211894 10.805460 10.181038 4.217660 3.507820 30 C 10.884085 9.434172 8.843584 2.833515 4.829293 31 C 14.601726 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349031 14.522954 34 H 5.892772 4.291818 4.494393 4.141986 11.258989 35 H 7.542655 7.051199 6.639948 5.535670 11.013593 36 H 6.064795 4.910204 4.056506 2.556917 9.689381 37 H 10.036763 8.013098 8.054162 3.344691 7.737967 38 H 11.858788 9.955402 9.802870 4.102064 5.627721 39 H 13.965203 12.178877 11.884066 5.842889 3.486026 40 H 12.533818 11.280696 10.550631 4.846734 3.489228 41 H 10.109254 8.807023 8.109488 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951238 12.111542 43 H 4.152063 2.772483 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148320 2.689486 1.559411 0.000000 16 C 5.148382 5.061374 3.900197 2.590412 1.483027 17 C 5.898664 5.761681 4.990705 3.821323 2.454547 18 C 6.479624 5.908836 5.304312 4.364641 2.818376 19 C 5.932114 4.986515 4.493242 3.867051 2.425010 20 C 4.977459 3.930418 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628151 6.180999 3.869493 2.619200 2.688719 23 C 8.499794 8.397633 6.063995 4.791332 4.901586 24 C 8.811846 8.385927 6.018477 4.834574 4.749234 25 C 10.215348 9.658318 7.290812 6.184999 5.984880 26 C 11.294864 10.883490 8.486367 7.339915 7.198785 27 C 12.588242 12.073655 9.681877 8.584749 8.372983 28 C 12.909457 12.179308 9.844642 8.843416 8.523551 29 C 11.984574 11.104844 8.841261 7.917960 7.532611 30 C 10.620211 9.802123 7.517142 6.550546 6.205273 31 C 14.306910 13.515004 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897948 5.530129 33 H 3.148471 1.079844 2.882885 4.049554 4.422077 34 H 5.199254 5.469883 4.173250 2.767722 2.221494 35 H 7.546485 6.960231 6.336213 5.359805 3.803001 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263034 9.314740 7.004033 5.731560 5.879563 38 H 11.217592 11.002632 8.605284 7.405457 7.369533 39 H 13.435919 13.014552 10.605640 9.483114 9.308613 40 H 12.417393 11.380494 9.210888 8.390242 7.932156 41 H 9.948692 8.986642 6.786946 5.913921 5.502117 42 H 4.146701 2.668393 1.085569 2.172793 2.893175 43 H 3.889202 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788634 5.656903 6.389668 6.669601 6.161579 24 C 4.880501 5.632732 6.062409 6.221654 5.788345 25 C 6.132396 6.712387 6.954226 7.133691 6.846960 26 C 7.190470 7.746812 8.098724 8.398018 8.142819 27 C 8.396766 8.852444 9.070969 9.366381 9.200274 28 C 8.689674 9.057731 9.053339 9.246466 9.153799 29 C 7.843639 8.196870 8.050550 8.119732 8.027950 30 C 6.538162 6.990900 6.941524 6.986762 6.796237 31 C 10.051277 10.348516 10.260607 10.456197 10.431041 32 H 5.705341 6.392949 7.101166 6.700064 5.841424 33 H 5.500781 6.100530 5.994837 4.900409 3.901575 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620434 6.437497 7.258117 7.640159 7.172855 38 H 7.230386 7.850384 8.385022 8.760477 8.453179 39 H 9.249859 9.700218 9.989671 10.349488 10.190807 40 H 8.343184 8.616554 8.292741 8.270821 8.245845 41 H 5.999414 6.438371 6.245449 6.145757 5.942112 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704714 4.230319 32 H 6.345760 7.349120 9.047513 9.483570 10.918475 33 H 5.014570 6.460583 8.787332 8.611691 9.788206 34 H 2.965313 3.098461 4.346629 4.736678 6.078041 35 H 4.883920 5.320164 6.782433 6.368733 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480615 6.206919 7.346846 43 H 3.051762 4.063337 6.029625 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931776 13.254688 13.654241 12.787014 11.411517 33 H 11.074262 12.194207 12.177218 11.026464 9.779204 34 H 6.994314 8.272523 8.735490 8.028429 6.704167 35 H 8.162339 9.020994 8.932683 7.958628 6.975300 36 H 6.258311 7.315364 7.290565 6.190837 4.903154 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624799 9.730516 9.738333 8.632249 7.368991 43 H 8.453544 9.654826 9.879106 8.944855 7.635917 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127847 5.620326 6.061159 0.000000 35 H 10.054877 8.139806 6.990128 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730601 9.760256 5.052152 7.595452 38 H 4.580447 11.775511 11.294085 6.874563 8.503414 39 H 2.671845 14.059702 13.176104 9.046146 9.917105 40 H 2.673134 13.268596 11.201496 8.646732 8.143441 41 H 4.596565 10.791822 8.889465 6.311245 6.326798 42 H 11.039584 5.196828 2.577237 4.782186 6.219360 43 H 11.231948 4.791813 3.555711 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500085 6.336046 4.949237 4.294403 0.000000 41 H 4.083755 4.785586 4.287524 4.948721 2.478523 42 H 2.503741 7.484759 8.875014 10.707080 8.879317 43 H 3.185548 6.905730 8.517512 10.538151 9.360310 41 42 43 41 H 0.000000 42 H 6.531272 0.000000 43 H 6.982810 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986780227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000037 0.000027 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000790 0.000000150 -0.000000331 2 9 0.000000538 0.000001577 -0.000000214 3 9 0.000001175 -0.000000253 0.000000292 4 8 -0.000000531 -0.000000077 -0.000000015 5 1 -0.000000425 -0.000000101 -0.000000230 6 7 0.000000351 -0.000000605 0.000000347 7 7 -0.000000164 -0.000000395 0.000000035 8 7 0.000000116 -0.000000665 0.000000514 9 7 -0.000000128 -0.000000107 -0.000000100 10 7 -0.000000200 0.000000121 0.000000177 11 6 0.000000090 -0.000000175 -0.000000036 12 6 0.000000532 -0.000000695 0.000000047 13 6 0.000000118 -0.000000737 0.000000136 14 6 -0.000000054 -0.000000349 0.000000071 15 6 0.000000394 0.000000142 0.000000067 16 6 0.000000242 0.000000589 -0.000000083 17 6 0.000000310 0.000000987 -0.000000163 18 6 0.000001022 0.000000981 0.000000071 19 6 0.000001082 0.000000506 0.000000243 20 6 0.000000759 0.000000071 0.000000297 21 6 -0.000000008 -0.000000207 0.000000060 22 6 -0.000000248 -0.000000079 0.000000046 23 6 -0.000000952 0.000000099 -0.000000330 24 6 -0.000000454 0.000000094 -0.000000174 25 6 -0.000000453 -0.000000013 -0.000000140 26 6 -0.000000817 0.000000161 -0.000000184 27 6 -0.000000707 0.000000101 -0.000000340 28 6 -0.000000250 0.000000083 -0.000000104 29 6 0.000000098 -0.000000191 -0.000000016 30 6 0.000000012 0.000000050 0.000000076 31 6 -0.000000137 -0.000000105 -0.000000241 32 1 -0.000000199 -0.000000145 0.000000009 33 1 0.000000877 -0.000000797 0.000000480 34 1 -0.000000198 0.000000712 -0.000000215 35 1 0.000001206 0.000001185 0.000000030 36 1 0.000000299 -0.000000506 0.000000223 37 1 -0.000001252 0.000000328 -0.000000430 38 1 -0.000001152 0.000000305 -0.000000421 39 1 -0.000001019 0.000000276 -0.000000363 40 1 0.000000440 -0.000000218 0.000000191 41 1 0.000000286 -0.000000239 0.000000154 42 1 0.000000446 -0.000000858 0.000000356 43 1 -0.000000258 -0.000000998 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.14D-11 DEPred=-1.10D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.95607042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12907 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 0.00000 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2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07591 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00000 0.00000 -2.47416 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24419 0.00000 0.00000 0.00000 0.00000 1.24419 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11764 -0.00000 0.00000 -0.00000 -0.00000 -0.11764 D76 2.99893 0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21629 -0.00000 0.00000 -0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.324976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683759 5.295346 7.292384 2 9 0 -1.137262 7.903283 3.757342 3 9 0 3.818447 9.714440 3.897113 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357703 7.367967 0.980742 7 7 0 4.538680 5.974597 2.543790 8 7 0 5.011179 7.105348 3.122091 9 7 0 2.005102 7.550186 8.468287 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766613 6.183694 1.261117 12 6 0 5.489157 7.921427 2.171405 13 6 0 4.924871 7.275101 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531608 4.539909 17 6 0 0.076974 8.365150 4.097096 18 6 0 0.271850 9.797741 4.214304 19 6 0 1.548568 10.216219 4.189073 20 6 0 2.585770 9.405062 4.366246 21 6 0 3.014536 7.630055 6.283711 22 6 0 2.263964 6.939208 7.351955 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268645 6.512013 11.616522 27 6 0 -0.078764 7.037718 12.848039 28 6 0 0.241592 8.363918 13.153335 29 6 0 0.910821 9.151733 12.213450 30 6 0 1.253433 8.616107 10.983760 31 6 0 -0.115854 8.912706 14.429323 32 1 0 4.496769 5.456331 0.509062 33 1 0 5.909628 8.892038 2.388619 34 1 0 0.829911 6.474746 4.644886 35 1 0 -0.578251 10.415017 4.498058 36 1 0 3.615483 8.436275 6.690832 37 1 0 0.527478 4.685066 9.359732 38 1 0 0.014745 5.481125 11.398202 39 1 0 -0.597042 6.426382 13.577618 40 1 0 1.158848 10.179878 12.450672 41 1 0 1.771677 9.219627 10.249438 42 1 0 5.255219 8.280363 4.805180 43 1 0 5.586401 6.550807 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163768 4.307095 0.981322 0.000000 6 N 7.591472 7.083829 4.047279 4.790699 4.066488 7 N 5.582213 6.116278 4.041861 2.738449 1.906963 8 N 5.633753 6.232461 2.971637 2.935216 2.479350 9 N 2.563262 5.673811 5.372880 4.200644 5.166707 10 N 9.355936 11.814218 12.314219 11.745541 12.724673 11 C 6.831495 6.636555 4.507068 3.998209 3.126588 12 C 6.899404 6.813586 2.997371 4.226106 3.719370 13 C 4.677092 6.147580 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605583 2.336963 3.596613 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429029 18 C 5.633792 2.404866 3.561727 5.052714 5.373249 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125004 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063072 7.087740 4.512093 5.438744 24 C 2.544561 6.213673 6.692866 4.943295 5.918781 25 C 3.990885 7.240332 7.745846 6.397005 7.375183 26 C 4.709671 8.104253 9.079972 7.369860 8.334249 27 C 6.083392 9.192954 10.122853 8.699842 9.670897 28 C 6.771022 9.507793 10.014761 9.167002 10.146344 29 C 6.299686 8.789712 8.827932 8.412773 9.382865 30 C 4.983863 7.644911 7.616180 7.029392 7.998894 31 C 8.201207 10.768166 11.271599 10.593330 11.572607 32 H 7.345229 6.948467 5.483657 4.581203 3.629062 33 H 7.405476 7.246357 2.706462 4.916233 4.563257 34 H 3.021470 2.588092 4.470585 2.445987 2.848052 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671961 8.121901 5.281450 6.152277 38 H 4.435974 8.097945 9.415701 7.231900 8.163729 39 H 6.781259 9.945396 11.136429 9.495871 10.454262 40 H 7.123351 9.275182 8.969586 9.025113 9.977520 41 H 4.914456 7.234777 6.692244 6.572834 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675122 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149486 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483707 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819153 3.322578 3.615663 10.989507 16 C 5.603205 4.324034 4.244566 4.046865 11.163285 17 C 6.212257 5.294745 5.184989 4.846561 11.415182 18 C 6.498125 5.967653 5.559060 5.113906 11.273829 19 C 5.737198 5.444179 4.775525 5.062393 11.470371 20 C 4.826491 4.347792 3.566401 4.539215 11.488873 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185322 7.243983 7.167334 2.302057 7.769845 24 C 9.314501 7.569923 7.250390 1.377245 6.861856 25 C 10.647102 8.982378 8.576080 2.457541 5.387464 26 C 11.821632 10.041737 9.746745 3.742255 4.826925 27 C 13.057449 11.341454 10.977530 4.877228 3.506011 28 C 13.241546 11.693429 11.178498 5.071667 2.591397 29 C 12.211892 10.805456 10.181033 4.217659 3.507820 30 C 10.884083 9.434168 8.843579 2.833514 4.829293 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291821 4.494393 4.141985 11.258991 35 H 7.542650 7.051204 6.639948 5.535674 11.013604 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013096 8.054161 3.344692 7.737967 38 H 11.858788 9.955407 9.802880 4.102065 5.627721 39 H 13.965202 12.178881 11.884073 5.842890 3.486026 40 H 12.533815 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807016 8.109477 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951239 12.111542 43 H 4.152065 2.772481 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061369 3.900197 2.590412 1.483027 17 C 5.898664 5.761675 4.990705 3.821323 2.454547 18 C 6.479625 5.908831 5.304312 4.364642 2.818376 19 C 5.932115 4.986511 4.493242 3.867051 2.425010 20 C 4.977461 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180997 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018478 4.834574 4.749233 25 C 10.215346 9.658318 7.290812 6.184999 5.984880 26 C 11.294862 10.883493 8.486377 7.339918 7.198775 27 C 12.588240 12.073657 9.681885 8.584751 8.372974 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841251 7.917958 7.532622 30 C 10.620210 9.802119 7.517131 6.550543 6.205286 31 C 14.306909 13.515004 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199253 5.469879 4.173250 2.767722 2.221494 35 H 7.546486 6.960226 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208190 37 H 9.263029 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002638 8.605303 7.405461 7.369513 39 H 13.435918 13.014557 10.605654 9.483117 9.308599 40 H 12.417391 11.380488 9.210871 8.390238 7.932174 41 H 9.948690 8.986634 6.786925 5.913916 5.502141 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610252 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788345 25 C 6.132395 6.712387 6.954227 7.133691 6.846960 26 C 7.190448 7.746781 8.098694 8.397996 8.142807 27 C 8.396748 8.852419 9.070944 9.366364 9.200264 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843660 8.196902 8.050586 8.119758 8.027966 30 C 6.538185 6.990935 6.941563 6.986790 6.796253 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101168 6.700067 5.841427 33 H 5.500774 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620430 6.437493 7.258114 7.640157 7.172854 38 H 7.230345 7.850326 8.384966 8.760438 8.453156 39 H 9.249830 9.700176 9.989629 10.349459 10.190790 40 H 8.343219 8.616607 8.292801 8.270866 8.245871 41 H 5.999458 6.438436 6.245521 6.145811 5.942144 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014568 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098460 4.346623 4.736675 6.078039 35 H 4.883921 5.320165 6.782430 6.368733 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787013 11.411516 33 H 11.074267 12.194212 12.177219 11.026459 9.779199 34 H 6.994291 8.272505 8.735491 8.028447 6.704187 35 H 8.162303 9.020965 8.932691 7.958673 6.975347 36 H 6.258317 7.315369 7.290564 6.190830 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738334 8.632239 7.368980 43 H 8.453560 9.654839 9.879103 8.944835 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127849 5.620326 6.061152 0.000000 35 H 10.054887 8.139808 6.990119 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974029 5.129432 37 H 6.632313 9.730595 9.760254 5.052147 7.595449 38 H 4.580447 11.775505 11.294094 6.874522 8.503347 39 H 2.671845 14.059697 13.176112 9.046117 9.917055 40 H 2.673134 13.268597 11.201489 8.646762 8.143517 41 H 4.596565 10.791823 8.889455 6.311283 6.326886 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875035 10.707095 8.879300 43 H 3.185547 6.905731 8.517545 10.538173 9.360279 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982772 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987766341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000037 -0.000028 0.000018 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3340 3233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2292 1608. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000884 0.000000114 -0.000000239 2 9 0.000000260 0.000001415 -0.000000294 3 9 0.000000853 -0.000000277 0.000000443 4 8 -0.000000453 -0.000000194 -0.000000198 5 1 -0.000000566 -0.000000117 -0.000000007 6 7 0.000000517 -0.000000385 0.000000209 7 7 -0.000000197 -0.000000401 0.000000037 8 7 0.000000218 -0.000000539 -0.000000125 9 7 -0.000000165 -0.000000113 0.000000035 10 7 -0.000000067 -0.000000099 -0.000000252 11 6 -0.000000083 -0.000000459 0.000000212 12 6 0.000000535 -0.000000635 0.000000560 13 6 0.000000085 -0.000000734 0.000000269 14 6 -0.000000029 -0.000000219 0.000000038 15 6 0.000000284 0.000000146 0.000000011 16 6 0.000000130 0.000000707 -0.000000121 17 6 0.000000688 0.000001064 -0.000000045 18 6 0.000000976 0.000000873 0.000000069 19 6 0.000001299 0.000000532 0.000000206 20 6 0.000000944 0.000000139 0.000000158 21 6 0.000000132 -0.000000267 0.000000141 22 6 -0.000000276 -0.000000087 -0.000000149 23 6 -0.000000865 0.000000249 -0.000000311 24 6 -0.000000561 0.000000006 -0.000000148 25 6 -0.000000409 0.000000088 -0.000000136 26 6 -0.000000778 0.000000185 -0.000000360 27 6 -0.000000718 0.000000234 -0.000000170 28 6 -0.000000298 -0.000000044 -0.000000076 29 6 0.000000069 -0.000000050 0.000000115 30 6 -0.000000002 -0.000000243 -0.000000013 31 6 -0.000000250 0.000000130 0.000000118 32 1 -0.000000182 -0.000000154 -0.000000043 33 1 0.000000830 -0.000000893 0.000000450 34 1 -0.000000186 0.000000692 -0.000000247 35 1 0.000001191 0.000001252 0.000000074 36 1 0.000000333 -0.000000461 0.000000205 37 1 -0.000001223 0.000000309 -0.000000462 38 1 -0.000001118 0.000000263 -0.000000397 39 1 -0.000000969 0.000000269 -0.000000365 40 1 0.000000407 -0.000000230 0.000000175 41 1 0.000000271 -0.000000184 0.000000118 42 1 0.000000413 -0.000000866 0.000000334 43 1 -0.000000157 -0.000001016 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities 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= -6.23D-11 DEPred=-9.32D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.60530956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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-0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.289897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683749 5.295344 7.292381 2 9 0 -1.137257 7.903315 3.757344 3 9 0 3.818466 9.714436 3.897126 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357705 7.367965 0.980742 7 7 0 4.538667 5.974595 2.543782 8 7 0 5.011176 7.105338 3.122089 9 7 0 2.005103 7.550181 8.468287 10 7 0 -0.404187 9.354717 15.459116 11 6 0 4.766603 6.183696 1.261111 12 6 0 5.489163 7.921418 2.171408 13 6 0 4.924871 7.275084 4.562739 14 6 0 3.516368 7.001175 5.052423 15 6 0 2.372904 8.051389 4.906472 16 6 0 1.033187 7.531622 4.539910 17 6 0 0.076982 8.365173 4.097100 18 6 0 0.271869 9.797761 4.214314 19 6 0 1.548590 10.216231 4.189083 20 6 0 2.585786 9.405065 4.366254 21 6 0 3.014539 7.630048 6.283712 22 6 0 2.263962 6.939203 7.351955 23 6 0 1.049622 5.495461 8.874052 24 6 0 1.314163 6.747656 9.348832 25 6 0 0.937958 7.291313 10.666854 26 6 0 0.268698 6.511993 11.616545 27 6 0 -0.078714 7.037700 12.848060 28 6 0 0.241585 8.363919 13.153332 29 6 0 0.910762 9.151751 12.213424 30 6 0 1.253378 8.616123 10.983736 31 6 0 -0.115864 8.912710 14.429317 32 1 0 4.496753 5.456340 0.509052 33 1 0 5.909643 8.892024 2.388628 34 1 0 0.829905 6.474760 4.644883 35 1 0 -0.578226 10.415043 4.498070 36 1 0 3.615492 8.436263 6.690835 37 1 0 0.527463 4.685068 9.359728 38 1 0 0.014846 5.481089 11.398246 39 1 0 -0.596950 6.426349 13.577658 40 1 0 1.158746 10.179911 12.450627 41 1 0 1.771582 9.219657 10.249396 42 1 0 5.255227 8.280343 4.805183 43 1 0 5.586396 6.550783 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083830 4.047280 4.790702 4.066493 7 N 5.582216 6.116274 4.041861 2.738451 1.906966 8 N 5.633754 6.232459 2.971637 2.935218 2.479353 9 N 2.563262 5.673809 5.372875 4.200644 5.166706 10 N 9.355936 11.814204 12.314211 11.745542 12.724673 11 C 6.831499 6.636553 4.507068 3.998212 3.126592 12 C 6.899406 6.813587 2.997373 4.226108 3.719374 13 C 4.677092 6.147579 2.760001 2.414343 2.473610 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210451 17 C 4.713318 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819265 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063077 7.087739 4.512093 5.438744 24 C 2.544561 6.213674 6.692863 4.943295 5.918780 25 C 3.990885 7.240331 7.745841 6.397005 7.375183 26 C 4.709670 8.104290 9.079973 7.369858 8.334247 27 C 6.083392 9.192982 10.122853 8.699841 9.670895 28 C 6.771022 9.507784 10.014755 9.167003 10.146344 29 C 6.299686 8.789667 8.827919 8.412776 9.382866 30 C 4.983863 7.644865 7.616167 7.029395 7.998896 31 C 8.201207 10.768154 11.271591 10.593330 11.572607 32 H 7.345234 6.948465 5.483658 4.581207 3.629067 33 H 7.405476 7.246360 2.706464 4.916235 4.563260 34 H 3.021476 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671965 8.121900 5.281451 6.152277 38 H 4.435974 8.098018 9.415707 7.231896 8.163726 39 H 6.781259 9.945447 11.136432 9.495868 10.454259 40 H 7.123350 9.275111 8.969568 9.025117 9.977522 41 H 4.914456 7.234697 6.692225 6.572839 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508833 43 H 4.675121 6.978205 3.801614 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819150 3.322576 3.615662 10.989503 16 C 5.603206 4.324032 4.244565 4.046864 11.163278 17 C 6.212257 5.294742 5.184988 4.846559 11.415170 18 C 6.498124 5.967649 5.559058 5.113903 11.273815 19 C 5.737196 5.444176 4.775524 5.062391 11.470361 20 C 4.826490 4.347790 3.566400 4.539213 11.488866 21 C 5.803500 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185325 7.243985 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250391 1.377245 6.861855 25 C 10.647103 8.982380 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746740 3.742254 4.826925 27 C 13.057449 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805461 10.181039 4.217660 3.507820 30 C 10.884084 9.434173 8.843585 2.833515 4.829293 31 C 14.601725 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892769 4.291819 4.494392 4.141984 11.258985 35 H 7.542649 7.051200 6.639946 5.535670 11.013587 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036761 8.013099 8.054162 3.344691 7.737967 38 H 11.858787 9.955402 9.802871 4.102064 5.627721 39 H 13.965201 12.178878 11.884066 5.842889 3.486026 40 H 12.533817 11.280697 10.550632 4.846734 3.489228 41 H 10.109252 8.807024 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111545 43 H 4.152064 2.772482 2.082459 5.053930 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061370 3.900197 2.590412 1.483027 17 C 5.898662 5.761676 4.990705 3.821323 2.454547 18 C 6.479622 5.908831 5.304311 4.364641 2.818376 19 C 5.932113 4.986511 4.493243 3.867052 2.425011 20 C 4.977459 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628151 6.180997 3.869493 2.619200 2.688719 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811846 8.385926 6.018478 4.834575 4.749233 25 C 10.215348 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883489 8.486368 7.339916 7.198785 27 C 12.588241 12.073654 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844644 8.843416 8.523549 29 C 11.984574 11.104843 8.841263 7.917960 7.532609 30 C 10.620211 9.802122 7.517143 6.550546 6.205272 31 C 14.306909 13.515004 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422073 34 H 5.199253 5.469880 4.173250 2.767723 2.221494 35 H 7.546483 6.960225 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263033 9.314739 7.004033 5.731560 5.879563 38 H 11.217591 11.002631 8.605285 7.405457 7.369533 39 H 13.435919 13.014551 10.605641 9.483114 9.308612 40 H 12.417392 11.380494 9.210890 8.390243 7.932153 41 H 9.948692 8.986641 6.786948 5.913922 5.502115 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172571 4.688771 4.610252 3.885673 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880500 5.632731 6.062408 6.221653 5.788344 25 C 6.132394 6.712385 6.954224 7.133689 6.846958 26 C 7.190469 7.746810 8.098722 8.398017 8.142817 27 C 8.396764 8.852442 9.070966 9.366379 9.200272 28 C 8.689671 9.057727 9.053335 9.246463 9.153797 29 C 7.843635 8.196865 8.050545 8.119728 8.027947 30 C 6.538158 6.990896 6.941520 6.986758 6.796234 31 C 10.051273 10.348512 10.260602 10.456193 10.431038 32 H 5.705340 6.392947 7.101165 6.700064 5.841424 33 H 5.500775 6.100523 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720762 37 H 5.620433 6.437496 7.258116 7.640159 7.172854 38 H 7.230385 7.850384 8.385023 8.760477 8.453178 39 H 9.249857 9.700216 9.989669 10.349487 10.190805 40 H 8.343179 8.616548 8.292735 8.270816 8.245842 41 H 5.999410 6.438366 6.245443 6.145753 5.942109 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704714 4.230319 32 H 6.345760 7.349120 9.047512 9.483569 10.918475 33 H 5.014568 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098461 4.346628 4.736677 6.078039 35 H 4.883921 5.320165 6.782433 6.368733 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346848 43 H 3.051763 4.063337 6.029626 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654241 12.787014 11.411517 33 H 11.074261 12.194206 12.177217 11.026463 9.779202 34 H 6.994312 8.272521 8.735487 8.028426 6.704164 35 H 8.162338 9.020992 8.932679 7.958623 6.975295 36 H 6.258311 7.315365 7.290565 6.190838 4.903155 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738335 8.632251 7.368993 43 H 8.453546 9.654829 9.879110 8.944859 7.635920 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127844 5.620326 6.061154 0.000000 35 H 10.054872 8.139804 6.990120 4.186910 0.000000 36 H 8.604309 6.918888 4.896921 3.974029 5.129431 37 H 6.632312 9.730601 9.760254 5.052151 7.595451 38 H 4.580447 11.775511 11.294083 6.874562 8.503415 39 H 2.671845 14.059701 13.176103 9.046144 9.917104 40 H 2.673134 13.268596 11.201495 8.646728 8.143434 41 H 4.596565 10.791822 8.889464 6.311242 6.326792 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231952 4.791812 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949237 4.294403 0.000000 41 H 4.083756 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875015 10.707081 8.879320 43 H 3.185549 6.905732 8.517513 10.538153 9.360315 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982814 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988164060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000037 0.000029 -0.000019 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3195 1146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000785 0.000000141 -0.000000314 2 9 0.000000495 0.000001556 -0.000000223 3 9 0.000001167 -0.000000256 0.000000285 4 8 -0.000000516 -0.000000059 -0.000000032 5 1 -0.000000448 -0.000000157 -0.000000244 6 7 0.000000369 -0.000000628 0.000000296 7 7 -0.000000176 -0.000000344 0.000000040 8 7 0.000000140 -0.000000674 0.000000528 9 7 -0.000000147 -0.000000100 -0.000000062 10 7 -0.000000191 0.000000113 0.000000169 11 6 0.000000081 -0.000000195 -0.000000066 12 6 0.000000513 -0.000000699 0.000000103 13 6 0.000000090 -0.000000697 0.000000164 14 6 -0.000000079 -0.000000319 0.000000122 15 6 0.000000398 0.000000109 0.000000137 16 6 0.000000242 0.000000578 -0.000000097 17 6 0.000000373 0.000000991 -0.000000153 18 6 0.000001066 0.000001064 0.000000052 19 6 0.000000980 0.000000438 0.000000246 20 6 0.000000789 0.000000112 0.000000301 21 6 0.000000050 -0.000000192 -0.000000005 22 6 -0.000000291 -0.000000069 0.000000008 23 6 -0.000000955 0.000000135 -0.000000315 24 6 -0.000000459 0.000000071 -0.000000178 25 6 -0.000000465 -0.000000015 -0.000000142 26 6 -0.000000799 0.000000163 -0.000000206 27 6 -0.000000715 0.000000089 -0.000000345 28 6 -0.000000253 0.000000094 -0.000000103 29 6 0.000000102 -0.000000171 -0.000000011 30 6 0.000000009 0.000000021 0.000000066 31 6 -0.000000143 -0.000000098 -0.000000231 32 1 -0.000000192 -0.000000148 0.000000007 33 1 0.000000884 -0.000000798 0.000000481 34 1 -0.000000196 0.000000719 -0.000000223 35 1 0.000001225 0.000001170 0.000000037 36 1 0.000000307 -0.000000524 0.000000227 37 1 -0.000001240 0.000000327 -0.000000432 38 1 -0.000001147 0.000000309 -0.000000419 39 1 -0.000001017 0.000000274 -0.000000360 40 1 0.000000442 -0.000000225 0.000000192 41 1 0.000000291 -0.000000239 0.000000157 42 1 0.000000446 -0.000000866 0.000000352 43 1 -0.000000245 -0.000001000 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000041 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities 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= 2.73D-11 DEPred=-9.29D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.58295109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 -0.00000 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A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 0.00000 0.00001 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0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00000 -0.00000 -0.11764 D76 2.99893 0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21629 -0.00000 0.00000 -0.00000 -0.00000 1.21629 D78 -1.95033 -0.00000 0.00000 -0.00000 -0.00000 -1.95033 D79 -2.71105 -0.00000 0.00000 -0.00000 -0.00000 -2.71106 D80 0.40551 -0.00000 0.00000 -0.00000 -0.00000 0.40551 D81 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D82 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 -0.00001 -0.00001 -3.13953 D84 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D85 -3.11008 -0.00000 0.00000 -0.00005 -0.00005 -3.11014 D86 0.03163 -0.00000 0.00000 -0.00006 -0.00006 0.03157 D87 0.03286 -0.00000 0.00000 -0.00006 -0.00006 0.03280 D88 -3.10862 -0.00000 0.00000 -0.00006 -0.00006 -3.10868 D89 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D90 0.00353 -0.00000 0.00000 -0.00001 -0.00001 0.00352 D91 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 0.00000 -0.00001 -0.00001 -3.13819 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? 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=-9.573687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295346 7.292384 2 9 0 -1.137262 7.903282 3.757342 3 9 0 3.818446 9.714440 3.897112 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965276 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538679 5.974598 2.543789 8 7 0 5.011179 7.105348 3.122091 9 7 0 2.005102 7.550186 8.468286 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766613 6.183695 1.261117 12 6 0 5.489158 7.921427 2.171405 13 6 0 4.924871 7.275101 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531608 4.539909 17 6 0 0.076974 8.365150 4.097097 18 6 0 0.271849 9.797740 4.214305 19 6 0 1.548567 10.216219 4.189073 20 6 0 2.585769 9.405062 4.366246 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263963 6.939208 7.351955 23 6 0 1.049630 5.495462 8.874054 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268644 6.512013 11.616521 27 6 0 -0.078765 7.037719 12.848038 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910822 9.151733 12.213450 30 6 0 1.253434 8.616107 10.983760 31 6 0 -0.115854 8.912706 14.429323 32 1 0 4.496769 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388619 34 1 0 0.829911 6.474746 4.644886 35 1 0 -0.578251 10.415017 4.498059 36 1 0 3.615483 8.436275 6.690832 37 1 0 0.527480 4.685065 9.359733 38 1 0 0.014743 5.481126 11.398201 39 1 0 -0.597044 6.426382 13.577618 40 1 0 1.158850 10.179878 12.450673 41 1 0 1.771679 9.219627 10.249438 42 1 0 5.255219 8.280363 4.805180 43 1 0 5.586401 6.550808 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163767 4.307095 0.981322 0.000000 6 N 7.591472 7.083830 4.047279 4.790699 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232461 2.971637 2.935216 2.479350 9 N 2.563262 5.673811 5.372881 4.200644 5.166707 10 N 9.355936 11.814218 12.314220 11.745541 12.724673 11 C 6.831495 6.636555 4.507067 3.998209 3.126588 12 C 6.899405 6.813587 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052714 5.373249 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213672 6.692867 4.943295 5.918781 25 C 3.990885 7.240332 7.745847 6.397005 7.375183 26 C 4.709671 8.104252 9.079973 7.369860 8.334249 27 C 6.083392 9.192953 10.122854 8.699842 9.670897 28 C 6.771022 9.507793 10.014762 9.167002 10.146344 29 C 6.299686 8.789712 8.827933 8.412773 9.382865 30 C 4.983863 7.644912 7.616181 7.029392 7.998894 31 C 8.201207 10.768165 11.271600 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246359 2.706463 4.916234 4.563258 34 H 3.021471 2.588092 4.470585 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078924 3.329037 4.064698 37 H 2.446090 6.671961 8.121902 5.281450 6.152277 38 H 4.435974 8.097944 9.415702 7.231900 8.163729 39 H 6.781259 9.945395 11.136430 9.495871 10.454262 40 H 7.123351 9.275183 8.969587 9.025113 9.977520 41 H 4.914456 7.234778 6.692245 6.572834 7.515212 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819152 3.322578 3.615663 10.989507 16 C 5.603206 4.324034 4.244566 4.046865 11.163285 17 C 6.212258 5.294745 5.184990 4.846560 11.415182 18 C 6.498126 5.967653 5.559060 5.113905 11.273829 19 C 5.737199 5.444178 4.775526 5.062393 11.470371 20 C 4.826491 4.347792 3.566401 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167334 2.302057 7.769845 24 C 9.314501 7.569923 7.250390 1.377245 6.861856 25 C 10.647102 8.982378 8.576080 2.457541 5.387464 26 C 11.821632 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211892 10.805456 10.181033 4.217659 3.507820 30 C 10.884083 9.434168 8.843579 2.833514 4.829293 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892767 4.291820 4.494393 4.141985 11.258991 35 H 7.542652 7.051203 6.639949 5.535672 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013096 8.054161 3.344692 7.737967 38 H 11.858788 9.955407 9.802881 4.102065 5.627721 39 H 13.965203 12.178880 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807016 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772481 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761677 4.990705 3.821323 2.454547 18 C 6.479625 5.908832 5.304312 4.364642 2.818377 19 C 5.932115 4.986513 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486377 7.339918 7.198774 27 C 12.588240 12.073658 9.681885 8.584751 8.372974 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104841 8.841251 7.917957 7.532622 30 C 10.620209 9.802119 7.517131 6.550543 6.205286 31 C 14.306909 13.515004 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422073 34 H 5.199253 5.469879 4.173250 2.767722 2.221494 35 H 7.546486 6.960227 6.336214 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605303 7.405461 7.369513 39 H 13.435918 13.014557 10.605654 9.483117 9.308598 40 H 12.417391 11.380488 9.210871 8.390238 7.932174 41 H 9.948690 8.986634 6.786924 5.913916 5.502141 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161577 24 C 4.880499 5.632730 6.062408 6.221653 5.788345 25 C 6.132395 6.712386 6.954226 7.133691 6.846960 26 C 7.190448 7.746780 8.098693 8.397996 8.142806 27 C 8.396748 8.852418 9.070943 9.366363 9.200264 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843660 8.196902 8.050586 8.119758 8.027966 30 C 6.538185 6.990935 6.941563 6.986790 6.796254 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392949 7.101168 6.700067 5.841426 33 H 5.500775 6.100523 5.994830 4.900403 3.901570 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720764 37 H 5.620431 6.437493 7.258114 7.640157 7.172854 38 H 7.230344 7.850325 8.384965 8.760437 8.453156 39 H 9.249829 9.700175 9.989628 10.349458 10.190790 40 H 8.343219 8.616608 8.292802 8.270866 8.245871 41 H 5.999459 6.438437 6.245522 6.145812 5.942144 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014569 6.460583 8.787331 8.611691 9.788206 34 H 2.965312 3.098460 4.346623 4.736675 6.078039 35 H 4.883920 5.320165 6.782430 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074268 12.194212 12.177219 11.026460 9.779199 34 H 6.994291 8.272505 8.735491 8.028447 6.704187 35 H 8.162302 9.020963 8.932690 7.958673 6.975347 36 H 6.258317 7.315369 7.290564 6.190830 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730526 9.738334 8.632239 7.368980 43 H 8.453560 9.654839 9.879103 8.944835 7.635895 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127849 5.620325 6.061154 0.000000 35 H 10.054886 8.139808 6.990121 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595449 38 H 4.580447 11.775505 11.294094 6.874521 8.503345 39 H 2.671845 14.059697 13.176112 9.046117 9.917053 40 H 2.673134 13.268597 11.201489 8.646763 8.143517 41 H 4.596565 10.791822 8.889456 6.311284 6.326886 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500074 6.336048 4.949237 4.294403 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875035 10.707096 8.879300 43 H 3.185546 6.905731 8.517545 10.538174 9.360278 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982771 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987609289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000038 -0.000030 0.000019 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3145 2963. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000892 0.000000117 -0.000000257 2 9 0.000000291 0.000001427 -0.000000288 3 9 0.000000849 -0.000000278 0.000000454 4 8 -0.000000470 -0.000000205 -0.000000189 5 1 -0.000000544 -0.000000068 0.000000011 6 7 0.000000512 -0.000000376 0.000000219 7 7 -0.000000191 -0.000000422 0.000000040 8 7 0.000000184 -0.000000549 -0.000000121 9 7 -0.000000154 -0.000000113 0.000000014 10 7 -0.000000070 -0.000000096 -0.000000248 11 6 -0.000000072 -0.000000433 0.000000238 12 6 0.000000545 -0.000000646 0.000000533 13 6 0.000000102 -0.000000759 0.000000250 14 6 -0.000000003 -0.000000230 -0.000000022 15 6 0.000000273 0.000000159 -0.000000037 16 6 0.000000122 0.000000720 -0.000000110 17 6 0.000000655 0.000001057 -0.000000046 18 6 0.000000951 0.000000811 0.000000079 19 6 0.000001368 0.000000567 0.000000204 20 6 0.000000936 0.000000121 0.000000144 21 6 0.000000086 -0.000000278 0.000000193 22 6 -0.000000241 -0.000000104 -0.000000114 23 6 -0.000000857 0.000000226 -0.000000322 24 6 -0.000000556 0.000000025 -0.000000147 25 6 -0.000000401 0.000000092 -0.000000134 26 6 -0.000000790 0.000000183 -0.000000344 27 6 -0.000000711 0.000000245 -0.000000165 28 6 -0.000000297 -0.000000055 -0.000000077 29 6 0.000000063 -0.000000062 0.000000115 30 6 0.000000001 -0.000000225 -0.000000008 31 6 -0.000000247 0.000000128 0.000000110 32 1 -0.000000184 -0.000000150 -0.000000042 33 1 0.000000827 -0.000000885 0.000000447 34 1 -0.000000187 0.000000689 -0.000000243 35 1 0.000001177 0.000001267 0.000000073 36 1 0.000000329 -0.000000447 0.000000204 37 1 -0.000001232 0.000000308 -0.000000463 38 1 -0.000001122 0.000000260 -0.000000398 39 1 -0.000000970 0.000000270 -0.000000368 40 1 0.000000405 -0.000000225 0.000000174 41 1 0.000000266 -0.000000184 0.000000116 42 1 0.000000411 -0.000000865 0.000000337 43 1 -0.000000161 -0.000001014 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000486 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 0.000000040 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities 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= 3.23D-11 DEPred=-9.57D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.61350575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71106 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40551 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 -0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00006 0.00006 -3.11008 D86 0.03157 0.00000 0.00000 0.00006 0.00006 0.03163 D87 0.03280 0.00000 0.00000 0.00006 0.00006 0.03286 D88 -3.10868 0.00000 0.00000 0.00006 0.00006 -3.10862 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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=-1.029828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295344 7.292381 2 9 0 -1.137257 7.903317 3.757346 3 9 0 3.818467 9.714436 3.897127 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357702 7.367965 0.980741 7 7 0 4.538667 5.974594 2.543781 8 7 0 5.011176 7.105338 3.122089 9 7 0 2.005104 7.550181 8.468287 10 7 0 -0.404189 9.354718 15.459114 11 6 0 4.766601 6.183696 1.261110 12 6 0 5.489162 7.921418 2.171408 13 6 0 4.924871 7.275083 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372905 8.051389 4.906472 16 6 0 1.033188 7.531622 4.539911 17 6 0 0.076983 8.365174 4.097102 18 6 0 0.271871 9.797762 4.214315 19 6 0 1.548592 10.216231 4.189085 20 6 0 2.585787 9.405065 4.366255 21 6 0 3.014540 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049623 5.495460 8.874052 24 6 0 1.314163 6.747656 9.348832 25 6 0 0.937958 7.291313 10.666854 26 6 0 0.268700 6.511992 11.616545 27 6 0 -0.078713 7.037700 12.848061 28 6 0 0.241584 8.363920 13.153331 29 6 0 0.910759 9.151752 12.213422 30 6 0 1.253376 8.616124 10.983734 31 6 0 -0.115866 8.912710 14.429316 32 1 0 4.496751 5.456340 0.509051 33 1 0 5.909641 8.892024 2.388627 34 1 0 0.829905 6.474761 4.644884 35 1 0 -0.578225 10.415044 4.498072 36 1 0 3.615493 8.436262 6.690835 37 1 0 0.527463 4.685068 9.359727 38 1 0 0.014850 5.481087 11.398248 39 1 0 -0.596947 6.426348 13.577659 40 1 0 1.158741 10.179913 12.450625 41 1 0 1.771579 9.219658 10.249394 42 1 0 5.255228 8.280342 4.805183 43 1 0 5.586396 6.550782 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083829 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479353 9 N 2.563262 5.673809 5.372875 4.200644 5.166706 10 N 9.355936 11.814201 12.314210 11.745542 12.724673 11 C 6.831499 6.636552 4.507068 3.998212 3.126592 12 C 6.899405 6.813586 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210451 17 C 4.713318 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063077 7.087738 4.512093 5.438744 24 C 2.544561 6.213673 6.692862 4.943295 5.918780 25 C 3.990885 7.240329 7.745841 6.397005 7.375183 26 C 4.709671 8.104290 9.079973 7.369858 8.334247 27 C 6.083392 9.192981 10.122852 8.699841 9.670896 28 C 6.771022 9.507781 10.014754 9.167003 10.146344 29 C 6.299686 8.789664 8.827918 8.412776 9.382867 30 C 4.983863 7.644862 7.616166 7.029395 7.998896 31 C 8.201207 10.768151 11.271590 10.593331 11.572607 32 H 7.345234 6.948465 5.483658 4.581207 3.629066 33 H 7.405475 7.246358 2.706463 4.916234 4.563260 34 H 3.021476 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281451 6.152277 38 H 4.435974 8.098020 9.415707 7.231896 8.163726 39 H 6.781259 9.945448 11.136431 9.495868 10.454259 40 H 7.123350 9.275106 8.969567 9.025117 9.977522 41 H 4.914456 7.234692 6.692223 6.572839 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508833 43 H 4.675121 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819151 3.322576 3.615662 10.989503 16 C 5.603205 4.324032 4.244565 4.046863 11.163276 17 C 6.212256 5.294742 5.184988 4.846558 11.415168 18 C 6.498122 5.967649 5.559057 5.113902 11.273813 19 C 5.737195 5.444176 4.775523 5.062391 11.470359 20 C 4.826489 4.347790 3.566400 4.539213 11.488865 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746740 3.742254 4.826925 27 C 13.057449 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805461 10.181040 4.217660 3.507820 30 C 10.884083 9.434173 8.843586 2.833515 4.829293 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892768 4.291820 4.494392 4.141984 11.258984 35 H 7.542648 7.051200 6.639946 5.535670 11.013584 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036761 8.013099 8.054162 3.344691 7.737967 38 H 11.858787 9.955402 9.802870 4.102064 5.627721 39 H 13.965201 12.178878 11.884066 5.842889 3.486026 40 H 12.533816 11.280698 10.550632 4.846734 3.489228 41 H 10.109252 8.807024 8.109490 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772481 2.082459 5.053931 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483026 17 C 5.898662 5.761675 4.990705 3.821323 2.454546 18 C 6.479621 5.908829 5.304311 4.364641 2.818376 19 C 5.932112 4.986510 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883489 8.486368 7.339916 7.198785 27 C 12.588241 12.073654 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844645 8.843416 8.523549 29 C 11.984574 11.104844 8.841264 7.917961 7.532608 30 C 10.620211 9.802122 7.517145 6.550546 6.205271 31 C 14.306909 13.515004 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422071 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546482 6.960224 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263033 9.314739 7.004033 5.731560 5.879563 38 H 11.217591 11.002630 8.605284 7.405457 7.369533 39 H 13.435919 13.014551 10.605642 9.483114 9.308612 40 H 12.417392 11.380494 9.210891 8.390243 7.932152 41 H 9.948692 8.986641 6.786949 5.913922 5.502114 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880499 5.632730 6.062407 6.221653 5.788343 25 C 6.132393 6.712384 6.954222 7.133688 6.846957 26 C 7.190469 7.746810 8.098722 8.398017 8.142817 27 C 8.396763 8.852441 9.070966 9.366379 9.200272 28 C 8.689670 9.057725 9.053333 9.246461 9.153796 29 C 7.843633 8.196862 8.050541 8.119725 8.027946 30 C 6.538156 6.990893 6.941517 6.986756 6.796233 31 C 10.051272 10.348509 10.260600 10.456191 10.431037 32 H 5.705340 6.392947 7.101165 6.700064 5.841424 33 H 5.500774 6.100521 5.994827 4.900400 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720762 37 H 5.620433 6.437495 7.258115 7.640158 7.172854 38 H 7.230386 7.850385 8.385024 8.760478 8.453179 39 H 9.249857 9.700216 9.989669 10.349487 10.190805 40 H 8.343177 8.616543 8.292730 8.270813 8.245840 41 H 5.999407 6.438362 6.245439 6.145749 5.942107 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014567 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782433 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051763 4.063338 6.029626 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654241 12.787013 11.411517 33 H 11.074260 12.194206 12.177217 11.026463 9.779202 34 H 6.994312 8.272520 8.735486 8.028424 6.704162 35 H 8.162338 9.020991 8.932677 7.958619 6.975292 36 H 6.258311 7.315365 7.290566 6.190838 4.903155 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738336 8.632252 7.368994 43 H 8.453546 9.654829 9.879111 8.944861 7.635922 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127842 5.620326 6.061153 0.000000 35 H 10.054870 8.139804 6.990118 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730600 9.760254 5.052150 7.595451 38 H 4.580447 11.775511 11.294083 6.874563 8.503417 39 H 2.671845 14.059701 13.176103 9.046144 9.917104 40 H 2.673134 13.268595 11.201495 8.646726 8.143429 41 H 4.596565 10.791821 8.889464 6.311239 6.326787 42 H 11.039587 5.196828 2.577238 4.782186 6.219361 43 H 11.231954 4.791812 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949237 4.294403 0.000000 41 H 4.083757 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875015 10.707081 8.879322 43 H 3.185549 6.905732 8.517513 10.538153 9.360318 41 42 43 41 H 0.000000 42 H 6.531276 0.000000 43 H 6.982817 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988778703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000039 0.000031 -0.000020 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000781 0.000000138 -0.000000301 2 9 0.000000476 0.000001549 -0.000000225 3 9 0.000001176 -0.000000255 0.000000274 4 8 -0.000000506 -0.000000052 -0.000000040 5 1 -0.000000462 -0.000000195 -0.000000258 6 7 0.000000372 -0.000000629 0.000000304 7 7 -0.000000180 -0.000000333 0.000000036 8 7 0.000000161 -0.000000653 0.000000514 9 7 -0.000000153 -0.000000102 -0.000000046 10 7 -0.000000190 0.000000114 0.000000169 11 6 0.000000071 -0.000000224 -0.000000087 12 6 0.000000516 -0.000000687 0.000000124 13 6 0.000000084 -0.000000681 0.000000172 14 6 -0.000000103 -0.000000318 0.000000161 15 6 0.000000409 0.000000106 0.000000172 16 6 0.000000256 0.000000562 -0.000000101 17 6 0.000000388 0.000001000 -0.000000160 18 6 0.000001079 0.000001101 0.000000046 19 6 0.000000930 0.000000428 0.000000241 20 6 0.000000793 0.000000116 0.000000322 21 6 0.000000078 -0.000000183 -0.000000038 22 6 -0.000000308 -0.000000052 -0.000000017 23 6 -0.000000960 0.000000152 -0.000000306 24 6 -0.000000463 0.000000055 -0.000000178 25 6 -0.000000468 -0.000000020 -0.000000145 26 6 -0.000000790 0.000000164 -0.000000218 27 6 -0.000000720 0.000000080 -0.000000349 28 6 -0.000000253 0.000000103 -0.000000101 29 6 0.000000107 -0.000000164 -0.000000012 30 6 0.000000007 0.000000009 0.000000063 31 6 -0.000000144 -0.000000099 -0.000000228 32 1 -0.000000192 -0.000000152 0.000000005 33 1 0.000000883 -0.000000806 0.000000482 34 1 -0.000000196 0.000000722 -0.000000226 35 1 0.000001236 0.000001159 0.000000038 36 1 0.000000306 -0.000000533 0.000000227 37 1 -0.000001234 0.000000330 -0.000000432 38 1 -0.000001146 0.000000312 -0.000000419 39 1 -0.000001018 0.000000274 -0.000000358 40 1 0.000000443 -0.000000227 0.000000193 41 1 0.000000294 -0.000000240 0.000000158 42 1 0.000000448 -0.000000867 0.000000349 43 1 -0.000000242 -0.000001001 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001549 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000042 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities 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= -3.14D-11 DEPred=-1.03D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.68847870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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2.18808 -0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 A46 2.15306 -0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 0.00000 0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A57 2.21387 -0.00000 0.00000 0.00000 0.00000 2.21387 A58 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 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2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 -0.00000 -0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 -0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47416 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24419 0.00000 0.00000 0.00000 0.00000 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.090725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295346 7.292384 2 9 0 -1.137263 7.903281 3.757342 3 9 0 3.818445 9.714440 3.897111 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965276 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538680 5.974598 2.543789 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005102 7.550187 8.468286 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766613 6.183695 1.261117 12 6 0 5.489158 7.921427 2.171405 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531608 4.539909 17 6 0 0.076973 8.365149 4.097097 18 6 0 0.271849 9.797740 4.214305 19 6 0 1.548566 10.216218 4.189073 20 6 0 2.585769 9.405062 4.366246 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263963 6.939208 7.351955 23 6 0 1.049631 5.495462 8.874054 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268642 6.512014 11.616521 27 6 0 -0.078767 7.037719 12.848038 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910823 9.151733 12.213451 30 6 0 1.253436 8.616107 10.983761 31 6 0 -0.115854 8.912707 14.429323 32 1 0 4.496769 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388619 34 1 0 0.829911 6.474745 4.644886 35 1 0 -0.578252 10.415016 4.498060 36 1 0 3.615483 8.436276 6.690832 37 1 0 0.527481 4.685065 9.359733 38 1 0 0.014741 5.481127 11.398200 39 1 0 -0.597047 6.426383 13.577616 40 1 0 1.158852 10.179877 12.450674 41 1 0 1.771681 9.219626 10.249439 42 1 0 5.255219 8.280364 4.805179 43 1 0 5.586401 6.550808 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083831 4.047279 4.790699 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232461 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814217 12.314220 11.745541 12.724673 11 C 6.831495 6.636555 4.507067 3.998209 3.126588 12 C 6.899405 6.813588 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213672 6.692867 4.943295 5.918781 25 C 3.990885 7.240332 7.745847 6.397005 7.375183 26 C 4.709670 8.104251 9.079973 7.369860 8.334249 27 C 6.083392 9.192952 10.122854 8.699842 9.670897 28 C 6.771022 9.507792 10.014763 9.167002 10.146344 29 C 6.299686 8.789713 8.827933 8.412773 9.382865 30 C 4.983863 7.644912 7.616181 7.029392 7.998894 31 C 8.201207 10.768165 11.271600 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246360 2.706464 4.916234 4.563258 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078924 3.329037 4.064698 37 H 2.446090 6.671962 8.121902 5.281450 6.152277 38 H 4.435974 8.097941 9.415702 7.231900 8.163729 39 H 6.781259 9.945393 11.136430 9.495871 10.454262 40 H 7.123350 9.275185 8.969588 9.025113 9.977520 41 H 4.914456 7.234780 6.692246 6.572834 7.515212 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324033 4.244566 4.046865 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415181 18 C 6.498127 5.967653 5.559061 5.113905 11.273828 19 C 5.737199 5.444178 4.775526 5.062392 11.470370 20 C 4.826491 4.347792 3.566401 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569922 7.250390 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805456 10.181033 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601725 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892768 4.291820 4.494393 4.141984 11.258991 35 H 7.542652 7.051203 6.639949 5.535672 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013096 8.054161 3.344692 7.737967 38 H 11.858788 9.955407 9.802881 4.102065 5.627721 39 H 13.965203 12.178881 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807016 8.109476 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061370 3.900197 2.590411 1.483027 17 C 5.898665 5.761677 4.990705 3.821323 2.454547 18 C 6.479625 5.908833 5.304312 4.364642 2.818377 19 C 5.932116 4.986513 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486377 7.339918 7.198774 27 C 12.588240 12.073658 9.681886 8.584751 8.372974 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104841 8.841250 7.917957 7.532622 30 C 10.620209 9.802119 7.517130 6.550543 6.205286 31 C 14.306909 13.515004 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546486 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605303 7.405461 7.369512 39 H 13.435918 13.014557 10.605654 9.483117 9.308598 40 H 12.417391 11.380488 9.210870 8.390238 7.932174 41 H 9.948690 8.986634 6.786924 5.913916 5.502142 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161578 24 C 4.880498 5.632730 6.062408 6.221653 5.788345 25 C 6.132394 6.712386 6.954226 7.133691 6.846960 26 C 7.190447 7.746779 8.098692 8.397995 8.142806 27 C 8.396747 8.852417 9.070942 9.366362 9.200264 28 C 8.689676 9.057735 9.053343 9.246469 9.153802 29 C 7.843661 8.196903 8.050587 8.119759 8.027966 30 C 6.538186 6.990936 6.941564 6.986791 6.796254 31 C 10.051280 10.348521 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100524 5.994831 4.900404 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620431 6.437493 7.258115 7.640157 7.172854 38 H 7.230343 7.850323 8.384963 8.760435 8.453155 39 H 9.249828 9.700174 9.989626 10.349457 10.190790 40 H 8.343220 8.616609 8.292803 8.270867 8.245872 41 H 5.999460 6.438438 6.245524 6.145813 5.942145 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014569 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074268 12.194213 12.177219 11.026460 9.779199 34 H 6.994290 8.272504 8.735491 8.028448 6.704188 35 H 8.162300 9.020962 8.932690 7.958674 6.975348 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730526 9.738334 8.632238 7.368980 43 H 8.453561 9.654840 9.879103 8.944834 7.635895 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127849 5.620325 6.061154 0.000000 35 H 10.054886 8.139808 6.990122 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595449 38 H 4.580447 11.775505 11.294095 6.874520 8.503343 39 H 2.671845 14.059697 13.176113 9.046116 9.917051 40 H 2.673134 13.268597 11.201489 8.646764 8.143519 41 H 4.596566 10.791822 8.889456 6.311285 6.326888 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500074 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875036 10.707096 8.879299 43 H 3.185546 6.905730 8.517546 10.538174 9.360277 41 42 43 41 H 0.000000 42 H 6.531249 0.000000 43 H 6.982770 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987491606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000040 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2400 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3287 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000896 0.000000119 -0.000000268 2 9 0.000000302 0.000001430 -0.000000289 3 9 0.000000838 -0.000000279 0.000000465 4 8 -0.000000478 -0.000000208 -0.000000186 5 1 -0.000000534 -0.000000038 0.000000027 6 7 0.000000513 -0.000000376 0.000000203 7 7 -0.000000188 -0.000000424 0.000000045 8 7 0.000000161 -0.000000566 -0.000000108 9 7 -0.000000150 -0.000000110 0.000000006 10 7 -0.000000069 -0.000000100 -0.000000253 11 6 -0.000000064 -0.000000410 0.000000256 12 6 0.000000542 -0.000000664 0.000000522 13 6 0.000000106 -0.000000773 0.000000245 14 6 0.000000021 -0.000000231 -0.000000059 15 6 0.000000263 0.000000161 -0.000000059 16 6 0.000000111 0.000000732 -0.000000108 17 6 0.000000651 0.000001051 -0.000000039 18 6 0.000000944 0.000000781 0.000000086 19 6 0.000001407 0.000000571 0.000000207 20 6 0.000000933 0.000000122 0.000000121 21 6 0.000000061 -0.000000289 0.000000216 22 6 -0.000000226 -0.000000116 -0.000000096 23 6 -0.000000854 0.000000214 -0.000000329 24 6 -0.000000553 0.000000037 -0.000000147 25 6 -0.000000400 0.000000097 -0.000000131 26 6 -0.000000796 0.000000183 -0.000000336 27 6 -0.000000707 0.000000253 -0.000000161 28 6 -0.000000297 -0.000000063 -0.000000078 29 6 0.000000059 -0.000000067 0.000000118 30 6 0.000000002 -0.000000219 -0.000000006 31 6 -0.000000247 0.000000131 0.000000111 32 1 -0.000000182 -0.000000146 -0.000000041 33 1 0.000000827 -0.000000878 0.000000446 34 1 -0.000000188 0.000000687 -0.000000241 35 1 0.000001169 0.000001276 0.000000072 36 1 0.000000330 -0.000000439 0.000000204 37 1 -0.000001236 0.000000305 -0.000000463 38 1 -0.000001122 0.000000258 -0.000000398 39 1 -0.000000968 0.000000271 -0.000000369 40 1 0.000000404 -0.000000225 0.000000173 41 1 0.000000264 -0.000000183 0.000000115 42 1 0.000000408 -0.000000865 0.000000338 43 1 -0.000000161 -0.000001013 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000042 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities 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= 2.86D-11 DEPred=-1.09D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.79583943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 -0.00000 -0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47416 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00000 -0.00000 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 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0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00006 0.00006 -3.11008 D86 0.03157 0.00000 0.00000 0.00006 0.00006 0.03163 D87 0.03280 0.00000 0.00000 0.00006 0.00006 0.03286 D88 -3.10868 0.00000 0.00000 0.00006 0.00006 -3.10862 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000038 0.000004 NO Predicted change in Energy=-1.173536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137257 7.903319 3.757347 3 9 0 3.818468 9.714435 3.897128 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390434 5.429202 3.965270 6 7 0 5.357701 7.367965 0.980741 7 7 0 4.538666 5.974594 2.543781 8 7 0 5.011176 7.105337 3.122088 9 7 0 2.005104 7.550180 8.468287 10 7 0 -0.404190 9.354718 15.459114 11 6 0 4.766600 6.183696 1.261110 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924871 7.275083 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372905 8.051389 4.906473 16 6 0 1.033188 7.531623 4.539911 17 6 0 0.076984 8.365175 4.097103 18 6 0 0.271872 9.797763 4.214316 19 6 0 1.548593 10.216232 4.189086 20 6 0 2.585788 9.405065 4.366256 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049623 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268702 6.511992 11.616546 27 6 0 -0.078711 7.037699 12.848061 28 6 0 0.241584 8.363920 13.153331 29 6 0 0.910756 9.151753 12.213421 30 6 0 1.253374 8.616125 10.983733 31 6 0 -0.115867 8.912710 14.429316 32 1 0 4.496750 5.456340 0.509051 33 1 0 5.909641 8.892023 2.388627 34 1 0 0.829905 6.474762 4.644884 35 1 0 -0.578223 10.415046 4.498073 36 1 0 3.615494 8.436261 6.690836 37 1 0 0.527463 4.685068 9.359727 38 1 0 0.014854 5.481086 11.398249 39 1 0 -0.596944 6.426347 13.577660 40 1 0 1.158737 10.179914 12.450623 41 1 0 1.771575 9.219659 10.249392 42 1 0 5.255229 8.280341 4.805183 43 1 0 5.586396 6.550781 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083828 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372875 4.200644 5.166706 10 N 9.355936 11.814199 12.314209 11.745542 12.724673 11 C 6.831499 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813585 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210451 17 C 4.713319 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397005 7.375183 26 C 4.709671 8.104291 9.079973 7.369858 8.334247 27 C 6.083392 9.192982 10.122852 8.699841 9.670895 28 C 6.771022 9.507780 10.014753 9.167003 10.146344 29 C 6.299686 8.789661 8.827917 8.412776 9.382867 30 C 4.983863 7.644859 7.616165 7.029395 7.998896 31 C 8.201207 10.768149 11.271590 10.593331 11.572607 32 H 7.345234 6.948464 5.483658 4.581207 3.629066 33 H 7.405475 7.246357 2.706462 4.916234 4.563259 34 H 3.021476 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281450 6.152277 38 H 4.435974 8.098022 9.415707 7.231896 8.163726 39 H 6.781259 9.945449 11.136431 9.495868 10.454259 40 H 7.123350 9.275102 8.969566 9.025117 9.977522 41 H 4.914456 7.234688 6.692222 6.572839 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675120 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244565 4.046863 11.163275 17 C 6.212256 5.294742 5.184987 4.846557 11.415166 18 C 6.498122 5.967650 5.559057 5.113901 11.273811 19 C 5.737195 5.444176 4.775523 5.062390 11.470358 20 C 4.826489 4.347790 3.566399 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746740 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181040 4.217661 3.507820 30 C 10.884083 9.434173 8.843586 2.833515 4.829293 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141983 11.258983 35 H 7.542647 7.051200 6.639946 5.535669 11.013582 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013099 8.054162 3.344691 7.737967 38 H 11.858786 9.955402 9.802870 4.102064 5.627721 39 H 13.965201 12.178878 11.884066 5.842889 3.486026 40 H 12.533816 11.280698 10.550633 4.846734 3.489228 41 H 10.109252 8.807025 8.109490 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772481 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761674 4.990705 3.821323 2.454546 18 C 6.479621 5.908829 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883489 8.486368 7.339915 7.198785 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844645 8.843416 8.523548 29 C 11.984574 11.104844 8.841265 7.917961 7.532607 30 C 10.620211 9.802123 7.517145 6.550547 6.205270 31 C 14.306909 13.515004 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422071 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263033 9.314739 7.004034 5.731560 5.879563 38 H 11.217591 11.002630 8.605284 7.405457 7.369534 39 H 13.435919 13.014550 10.605641 9.483114 9.308612 40 H 12.417392 11.380494 9.210893 8.390243 7.932151 41 H 9.948692 8.986641 6.786951 5.913922 5.502113 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132393 6.712383 6.954222 7.133688 6.846957 26 C 7.190469 7.746811 8.098723 8.398017 8.142817 27 C 8.396764 8.852441 9.070966 9.366379 9.200272 28 C 8.689669 9.057724 9.053331 9.246460 9.153795 29 C 7.843632 8.196860 8.050539 8.119723 8.027945 30 C 6.538155 6.990891 6.941514 6.986754 6.796232 31 C 10.051271 10.348508 10.260598 10.456190 10.431037 32 H 5.705339 6.392947 7.101164 6.700064 5.841424 33 H 5.500773 6.100520 5.994826 4.900399 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720762 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230388 7.850387 8.385025 8.760479 8.453179 39 H 9.249858 9.700217 9.989670 10.349488 10.190806 40 H 8.343175 8.616540 8.292726 8.270810 8.245838 41 H 5.999405 6.438358 6.245435 6.145746 5.942105 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782433 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051763 4.063338 6.029626 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194206 12.177217 11.026463 9.779202 34 H 6.994312 8.272520 8.735485 8.028422 6.704160 35 H 8.162339 9.020992 8.932675 7.958615 6.975289 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738336 8.632253 7.368995 43 H 8.453546 9.654829 9.879112 8.944862 7.635923 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127842 5.620325 6.061152 0.000000 35 H 10.054868 8.139804 6.990117 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730600 9.760254 5.052150 7.595451 38 H 4.580447 11.775511 11.294082 6.874564 8.503419 39 H 2.671845 14.059701 13.176102 9.046144 9.917105 40 H 2.673134 13.268595 11.201496 8.646724 8.143424 41 H 4.596565 10.791821 8.889464 6.311237 6.326782 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231955 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083758 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875014 10.707081 8.879323 43 H 3.185549 6.905732 8.517512 10.538153 9.360320 41 42 43 41 H 0.000000 42 H 6.531277 0.000000 43 H 6.982819 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989094207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000041 0.000033 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3035 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 0.000000136 -0.000000293 2 9 0.000000470 0.000001548 -0.000000223 3 9 0.000001187 -0.000000255 0.000000264 4 8 -0.000000502 -0.000000050 -0.000000040 5 1 -0.000000468 -0.000000220 -0.000000272 6 7 0.000000370 -0.000000630 0.000000321 7 7 -0.000000182 -0.000000333 0.000000032 8 7 0.000000176 -0.000000636 0.000000504 9 7 -0.000000154 -0.000000105 -0.000000040 10 7 -0.000000192 0.000000118 0.000000176 11 6 0.000000065 -0.000000243 -0.000000102 12 6 0.000000522 -0.000000672 0.000000131 13 6 0.000000084 -0.000000671 0.000000173 14 6 -0.000000122 -0.000000323 0.000000188 15 6 0.000000417 0.000000109 0.000000191 16 6 0.000000268 0.000000551 -0.000000102 17 6 0.000000385 0.000001004 -0.000000168 18 6 0.000001082 0.000001121 0.000000040 19 6 0.000000901 0.000000430 0.000000236 20 6 0.000000793 0.000000113 0.000000343 21 6 0.000000092 -0.000000174 -0.000000057 22 6 -0.000000317 -0.000000042 -0.000000028 23 6 -0.000000963 0.000000161 -0.000000301 24 6 -0.000000465 0.000000046 -0.000000179 25 6 -0.000000469 -0.000000025 -0.000000147 26 6 -0.000000785 0.000000164 -0.000000223 27 6 -0.000000723 0.000000072 -0.000000352 28 6 -0.000000253 0.000000110 -0.000000100 29 6 0.000000111 -0.000000161 -0.000000016 30 6 0.000000006 0.000000007 0.000000061 31 6 -0.000000143 -0.000000103 -0.000000231 32 1 -0.000000193 -0.000000155 0.000000004 33 1 0.000000882 -0.000000810 0.000000483 34 1 -0.000000197 0.000000724 -0.000000227 35 1 0.000001242 0.000001151 0.000000039 36 1 0.000000303 -0.000000539 0.000000228 37 1 -0.000001231 0.000000333 -0.000000432 38 1 -0.000001146 0.000000314 -0.000000419 39 1 -0.000001019 0.000000273 -0.000000357 40 1 0.000000444 -0.000000228 0.000000194 41 1 0.000000295 -0.000000241 0.000000159 42 1 0.000000449 -0.000000867 0.000000348 43 1 -0.000000243 -0.000001002 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001548 RMS 0.000000488 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 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities 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= -2.00D-11 DEPred=-1.17D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.90153711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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2.18808 -0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 A46 2.15306 -0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 0.00000 0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A57 2.21387 -0.00000 0.00000 0.00000 0.00000 2.21387 A58 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.242820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295346 7.292385 2 9 0 -1.137263 7.903280 3.757342 3 9 0 3.818445 9.714440 3.897111 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538680 5.974598 2.543789 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766613 6.183695 1.261117 12 6 0 5.489158 7.921428 2.171405 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076973 8.365149 4.097097 18 6 0 0.271848 9.797739 4.214305 19 6 0 1.548566 10.216218 4.189073 20 6 0 2.585768 9.405062 4.366246 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263964 6.939208 7.351955 23 6 0 1.049631 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268641 6.512015 11.616520 27 6 0 -0.078768 7.037720 12.848037 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910825 9.151732 12.213451 30 6 0 1.253437 8.616106 10.983762 31 6 0 -0.115854 8.912707 14.429323 32 1 0 4.496769 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388619 34 1 0 0.829911 6.474745 4.644886 35 1 0 -0.578252 10.415015 4.498060 36 1 0 3.615483 8.436276 6.690832 37 1 0 0.527482 4.685065 9.359734 38 1 0 0.014737 5.481128 11.398199 39 1 0 -0.597050 6.426384 13.577615 40 1 0 1.158855 10.179876 12.450675 41 1 0 1.771684 9.219625 10.249441 42 1 0 5.255219 8.280365 4.805179 43 1 0 5.586402 6.550809 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083831 4.047278 4.790699 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814217 12.314220 11.745541 12.724673 11 C 6.831495 6.636555 4.507066 3.998209 3.126588 12 C 6.899405 6.813588 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213672 6.692867 4.943295 5.918781 25 C 3.990885 7.240331 7.745847 6.397005 7.375183 26 C 4.709670 8.104249 9.079973 7.369860 8.334249 27 C 6.083391 9.192950 10.122854 8.699842 9.670897 28 C 6.771022 9.507792 10.014763 9.167002 10.146344 29 C 6.299686 8.789714 8.827934 8.412773 9.382865 30 C 4.983863 7.644913 7.616182 7.029392 7.998894 31 C 8.201207 10.768165 11.271600 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246360 2.706464 4.916234 4.563258 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064698 37 H 2.446090 6.671962 8.121902 5.281450 6.152277 38 H 4.435974 8.097939 9.415702 7.231901 8.163729 39 H 6.781259 9.945391 11.136430 9.495871 10.454262 40 H 7.123350 9.275186 8.969588 9.025113 9.977520 41 H 4.914456 7.234782 6.692247 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324033 4.244566 4.046865 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415181 18 C 6.498127 5.967653 5.559061 5.113905 11.273828 19 C 5.737199 5.444178 4.775526 5.062392 11.470370 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569922 7.250390 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805456 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291820 4.494393 4.141984 11.258991 35 H 7.542653 7.051203 6.639949 5.535672 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013096 8.054161 3.344692 7.737967 38 H 11.858789 9.955407 9.802881 4.102065 5.627721 39 H 13.965203 12.178881 11.884074 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807015 8.109476 2.452349 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908833 5.304312 4.364642 2.818377 19 C 5.932116 4.986513 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486377 7.339918 7.198774 27 C 12.588240 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984572 11.104841 8.841250 7.917957 7.532622 30 C 10.620209 9.802119 7.517130 6.550543 6.205286 31 C 14.306909 13.515004 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546486 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605304 7.405461 7.369512 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380488 9.210869 8.390238 7.932175 41 H 9.948690 8.986634 6.786923 5.913916 5.502143 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161578 24 C 4.880498 5.632729 6.062408 6.221652 5.788345 25 C 6.132394 6.712386 6.954226 7.133691 6.846960 26 C 7.190446 7.746778 8.098691 8.397994 8.142806 27 C 8.396747 8.852417 9.070941 9.366361 9.200264 28 C 8.689676 9.057735 9.053343 9.246469 9.153802 29 C 7.843661 8.196904 8.050588 8.119759 8.027967 30 C 6.538186 6.990937 6.941565 6.986791 6.796254 31 C 10.051280 10.348521 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100524 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230341 7.850321 8.384961 8.760434 8.453155 39 H 9.249828 9.700172 9.989625 10.349455 10.190789 40 H 8.343221 8.616611 8.292805 8.270869 8.245873 41 H 5.999461 6.438440 6.245526 6.145814 5.942146 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074268 12.194213 12.177220 11.026460 9.779199 34 H 6.994290 8.272504 8.735491 8.028448 6.704188 35 H 8.162299 9.020961 8.932689 7.958675 6.975349 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730526 9.738334 8.632238 7.368979 43 H 8.453561 9.654840 9.879103 8.944834 7.635894 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127849 5.620325 6.061154 0.000000 35 H 10.054886 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595450 38 H 4.580447 11.775505 11.294095 6.874519 8.503340 39 H 2.671845 14.059697 13.176113 9.046115 9.917049 40 H 2.673134 13.268597 11.201489 8.646765 8.143521 41 H 4.596566 10.791822 8.889455 6.311286 6.326890 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247657 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875036 10.707097 8.879299 43 H 3.185546 6.905730 8.517547 10.538175 9.360276 41 42 43 41 H 0.000000 42 H 6.531248 0.000000 43 H 6.982768 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987413185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000043 -0.000034 0.000022 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2308 1472. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000900 0.000000120 -0.000000273 2 9 0.000000304 0.000001430 -0.000000291 3 9 0.000000827 -0.000000279 0.000000475 4 8 -0.000000480 -0.000000209 -0.000000187 5 1 -0.000000529 -0.000000018 0.000000040 6 7 0.000000516 -0.000000373 0.000000185 7 7 -0.000000186 -0.000000423 0.000000049 8 7 0.000000147 -0.000000578 -0.000000103 9 7 -0.000000149 -0.000000109 0.000000002 10 7 -0.000000067 -0.000000105 -0.000000263 11 6 -0.000000060 -0.000000397 0.000000270 12 6 0.000000539 -0.000000678 0.000000522 13 6 0.000000105 -0.000000781 0.000000246 14 6 0.000000039 -0.000000229 -0.000000084 15 6 0.000000255 0.000000160 -0.000000071 16 6 0.000000101 0.000000742 -0.000000107 17 6 0.000000657 0.000001050 -0.000000032 18 6 0.000000942 0.000000765 0.000000092 19 6 0.000001432 0.000000568 0.000000209 20 6 0.000000932 0.000000126 0.000000101 21 6 0.000000048 -0.000000297 0.000000229 22 6 -0.000000217 -0.000000125 -0.000000088 23 6 -0.000000851 0.000000209 -0.000000334 24 6 -0.000000553 0.000000044 -0.000000146 25 6 -0.000000399 0.000000102 -0.000000128 26 6 -0.000000799 0.000000184 -0.000000334 27 6 -0.000000705 0.000000261 -0.000000156 28 6 -0.000000298 -0.000000070 -0.000000078 29 6 0.000000056 -0.000000068 0.000000123 30 6 0.000000002 -0.000000220 -0.000000006 31 6 -0.000000249 0.000000136 0.000000116 32 1 -0.000000181 -0.000000144 -0.000000041 33 1 0.000000827 -0.000000875 0.000000445 34 1 -0.000000188 0.000000685 -0.000000240 35 1 0.000001164 0.000001283 0.000000071 36 1 0.000000332 -0.000000433 0.000000203 37 1 -0.000001239 0.000000303 -0.000000463 38 1 -0.000001122 0.000000256 -0.000000398 39 1 -0.000000966 0.000000271 -0.000000370 40 1 0.000000403 -0.000000224 0.000000172 41 1 0.000000263 -0.000000181 0.000000113 42 1 0.000000405 -0.000000865 0.000000339 43 1 -0.000000160 -0.000001012 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000045 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities 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= -1.82D-12 DEPred=-1.24D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.03292352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47416 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11763 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00006 0.00006 -3.11007 D86 0.03157 0.00000 0.00000 0.00007 0.00007 0.03163 D87 0.03279 0.00000 0.00000 0.00007 0.00007 0.03286 D88 -3.10868 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.329607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137256 7.903320 3.757347 3 9 0 3.818469 9.714435 3.897129 4 8 0 3.133853 5.686783 4.876757 5 1 0 3.390434 5.429202 3.965270 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538666 5.974594 2.543781 8 7 0 5.011175 7.105337 3.122088 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404191 9.354718 15.459113 11 6 0 4.766600 6.183696 1.261109 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924872 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051389 4.906473 16 6 0 1.033188 7.531623 4.539912 17 6 0 0.076984 8.365176 4.097103 18 6 0 0.271873 9.797764 4.214317 19 6 0 1.548594 10.216232 4.189086 20 6 0 2.585789 9.405065 4.366256 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263964 6.939202 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268704 6.511991 11.616547 27 6 0 -0.078710 7.037698 12.848062 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910754 9.151754 12.213420 30 6 0 1.253371 8.616125 10.983732 31 6 0 -0.115868 8.912711 14.429315 32 1 0 4.496749 5.456340 0.509050 33 1 0 5.909641 8.892023 2.388627 34 1 0 0.829904 6.474762 4.644885 35 1 0 -0.578222 10.415047 4.498074 36 1 0 3.615495 8.436261 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014858 5.481084 11.398251 39 1 0 -0.596941 6.426346 13.577662 40 1 0 1.158732 10.179915 12.450621 41 1 0 1.771571 9.219660 10.249391 42 1 0 5.255229 8.280340 4.805183 43 1 0 5.586396 6.550780 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083828 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372874 4.200644 5.166706 10 N 9.355936 11.814198 12.314209 11.745542 12.724673 11 C 6.831499 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813585 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596613 2.815971 3.210451 17 C 4.713319 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041728 4.696194 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397006 7.375183 26 C 4.709671 8.104292 9.079973 7.369858 8.334247 27 C 6.083392 9.192982 10.122852 8.699841 9.670895 28 C 6.771022 9.507779 10.014753 9.167003 10.146344 29 C 6.299686 8.789658 8.827917 8.412776 9.382867 30 C 4.983863 7.644857 7.616165 7.029395 7.998896 31 C 8.201207 10.768148 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483659 4.581207 3.629066 33 H 7.405475 7.246357 2.706462 4.916234 4.563259 34 H 3.021477 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281450 6.152277 38 H 4.435974 8.098025 9.415708 7.231896 8.163725 39 H 6.781259 9.945450 11.136431 9.495868 10.454259 40 H 7.123350 9.275099 8.969565 9.025117 9.977522 41 H 4.914456 7.234684 6.692222 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675120 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244564 4.046863 11.163275 17 C 6.212255 5.294742 5.184987 4.846557 11.415165 18 C 6.498122 5.967650 5.559057 5.113901 11.273810 19 C 5.737195 5.444176 4.775523 5.062390 11.470357 20 C 4.826488 4.347790 3.566399 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843586 2.833515 4.829293 31 C 14.601725 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141983 11.258982 35 H 7.542647 7.051200 6.639946 5.535669 11.013581 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013099 8.054162 3.344691 7.737967 38 H 11.858786 9.955402 9.802870 4.102064 5.627721 39 H 13.965201 12.178878 11.884066 5.842889 3.486026 40 H 12.533816 11.280698 10.550634 4.846734 3.489228 41 H 10.109252 8.807025 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761674 4.990705 3.821323 2.454546 18 C 6.479621 5.908828 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883489 8.486367 7.339915 7.198785 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844646 8.843416 8.523548 29 C 11.984574 11.104844 8.841265 7.917961 7.532607 30 C 10.620211 9.802123 7.517146 6.550547 6.205269 31 C 14.306909 13.515004 11.200011 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422070 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314738 7.004034 5.731560 5.879563 38 H 11.217591 11.002630 8.605283 7.405456 7.369534 39 H 13.435919 13.014550 10.605641 9.483114 9.308613 40 H 12.417392 11.380495 9.210894 8.390243 7.932150 41 H 9.948692 8.986642 6.786952 5.913922 5.502112 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880499 5.632729 6.062407 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190470 7.746812 8.098724 8.398017 8.142818 27 C 8.396764 8.852442 9.070966 9.366379 9.200272 28 C 8.689669 9.057723 9.053330 9.246460 9.153795 29 C 7.843631 8.196858 8.050537 8.119722 8.027944 30 C 6.538154 6.990889 6.941512 6.986753 6.796231 31 C 10.051270 10.348507 10.260597 10.456189 10.431036 32 H 5.705339 6.392947 7.101164 6.700064 5.841424 33 H 5.500773 6.100520 5.994826 4.900399 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230389 7.850389 8.385027 8.760481 8.453180 39 H 9.249859 9.700218 9.989671 10.349488 10.190806 40 H 8.343173 8.616537 8.292723 8.270808 8.245837 41 H 5.999403 6.438355 6.245432 6.145744 5.942104 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782433 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051763 4.063338 6.029626 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779202 34 H 6.994313 8.272521 8.735485 8.028421 6.704159 35 H 8.162340 9.020992 8.932674 7.958613 6.975286 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632254 7.368995 43 H 8.453545 9.654829 9.879112 8.944863 7.635925 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620325 6.061152 0.000000 35 H 10.054867 8.139804 6.990117 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730600 9.760254 5.052150 7.595451 38 H 4.580447 11.775511 11.294082 6.874566 8.503421 39 H 2.671845 14.059701 13.176102 9.046145 9.917107 40 H 2.673134 13.268595 11.201496 8.646722 8.143420 41 H 4.596565 10.791821 8.889464 6.311235 6.326778 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231955 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875013 10.707080 8.879324 43 H 3.185550 6.905733 8.517511 10.538152 9.360321 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982821 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989275844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000044 0.000035 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2476 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000775 0.000000136 -0.000000290 2 9 0.000000471 0.000001549 -0.000000220 3 9 0.000001198 -0.000000254 0.000000255 4 8 -0.000000501 -0.000000047 -0.000000038 5 1 -0.000000472 -0.000000236 -0.000000284 6 7 0.000000367 -0.000000633 0.000000337 7 7 -0.000000183 -0.000000333 0.000000029 8 7 0.000000185 -0.000000626 0.000000503 9 7 -0.000000154 -0.000000106 -0.000000038 10 7 -0.000000195 0.000000124 0.000000187 11 6 0.000000063 -0.000000254 -0.000000115 12 6 0.000000526 -0.000000661 0.000000129 13 6 0.000000087 -0.000000664 0.000000171 14 6 -0.000000135 -0.000000328 0.000000208 15 6 0.000000425 0.000000111 0.000000204 16 6 0.000000278 0.000000543 -0.000000103 17 6 0.000000377 0.000001004 -0.000000175 18 6 0.000001083 0.000001134 0.000000034 19 6 0.000000880 0.000000433 0.000000233 20 6 0.000000793 0.000000108 0.000000362 21 6 0.000000098 -0.000000167 -0.000000071 22 6 -0.000000322 -0.000000035 -0.000000033 23 6 -0.000000966 0.000000164 -0.000000297 24 6 -0.000000465 0.000000041 -0.000000181 25 6 -0.000000470 -0.000000029 -0.000000150 26 6 -0.000000782 0.000000163 -0.000000225 27 6 -0.000000726 0.000000064 -0.000000357 28 6 -0.000000252 0.000000117 -0.000000099 29 6 0.000000114 -0.000000161 -0.000000021 30 6 0.000000005 0.000000009 0.000000061 31 6 -0.000000141 -0.000000109 -0.000000237 32 1 -0.000000195 -0.000000158 0.000000005 33 1 0.000000882 -0.000000812 0.000000484 34 1 -0.000000197 0.000000726 -0.000000227 35 1 0.000001246 0.000001145 0.000000040 36 1 0.000000301 -0.000000544 0.000000228 37 1 -0.000001230 0.000000335 -0.000000432 38 1 -0.000001147 0.000000316 -0.000000420 39 1 -0.000001021 0.000000273 -0.000000356 40 1 0.000000445 -0.000000228 0.000000195 41 1 0.000000296 -0.000000243 0.000000160 42 1 0.000000451 -0.000000867 0.000000348 43 1 -0.000000244 -0.000001003 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001549 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000046 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities 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= -8.64D-12 DEPred=-1.33D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.15514038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 -0.00000 -0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 -0.00000 -0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 -0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 -0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47415 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24418 0.00000 0.00000 0.00001 0.00001 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 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0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.404645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683762 5.295346 7.292385 2 9 0 -1.137263 7.903279 3.757342 3 9 0 3.818444 9.714440 3.897110 4 8 0 3.133867 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538680 5.974598 2.543790 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404173 9.354713 15.459123 11 6 0 4.766613 6.183695 1.261117 12 6 0 5.489158 7.921428 2.171405 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076973 8.365148 4.097097 18 6 0 0.271847 9.797739 4.214305 19 6 0 1.548565 10.216218 4.189073 20 6 0 2.585768 9.405062 4.366245 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263964 6.939208 7.351955 23 6 0 1.049632 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268639 6.512015 11.616519 27 6 0 -0.078770 7.037721 12.848036 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910827 9.151732 12.213452 30 6 0 1.253439 8.616106 10.983762 31 6 0 -0.115854 8.912706 14.429323 32 1 0 4.496769 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388619 34 1 0 0.829911 6.474744 4.644887 35 1 0 -0.578253 10.415014 4.498060 36 1 0 3.615483 8.436276 6.690832 37 1 0 0.527483 4.685065 9.359734 38 1 0 0.014734 5.481129 11.398197 39 1 0 -0.597053 6.426385 13.577614 40 1 0 1.158859 10.179875 12.450677 41 1 0 1.771687 9.219624 10.249442 42 1 0 5.255218 8.280365 4.805179 43 1 0 5.586402 6.550810 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083832 4.047278 4.790699 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814218 12.314221 11.745541 12.724673 11 C 6.831495 6.636555 4.507066 3.998209 3.126588 12 C 6.899405 6.813588 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041727 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213671 6.692867 4.943295 5.918781 25 C 3.990885 7.240331 7.745848 6.397005 7.375183 26 C 4.709670 8.104248 9.079973 7.369860 8.334249 27 C 6.083391 9.192949 10.122855 8.699842 9.670897 28 C 6.771022 9.507792 10.014763 9.167002 10.146344 29 C 6.299686 8.789715 8.827934 8.412773 9.382865 30 C 4.983863 7.644915 7.616182 7.029392 7.998894 31 C 8.201207 10.768165 11.271601 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563258 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064698 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097936 9.415702 7.231901 8.163729 39 H 6.781259 9.945389 11.136430 9.495871 10.454262 40 H 7.123350 9.275188 8.969589 9.025113 9.977520 41 H 4.914456 7.234785 6.692247 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244566 4.046865 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415182 18 C 6.498127 5.967653 5.559061 5.113904 11.273829 19 C 5.737200 5.444178 4.775526 5.062392 11.470371 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364695 3.775943 2.407843 9.942343 22 C 7.095592 5.405854 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167334 2.302057 7.769845 24 C 9.314501 7.569922 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805456 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291820 4.494393 4.141984 11.258991 35 H 7.542653 7.051204 6.639949 5.535671 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013095 8.054160 3.344692 7.737967 38 H 11.858789 9.955407 9.802882 4.102065 5.627721 39 H 13.965203 12.178881 11.884074 5.842890 3.486026 40 H 12.533816 11.280689 10.550620 4.846733 3.489227 41 H 10.109251 8.807015 8.109476 2.452349 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486378 7.339918 7.198773 27 C 12.588240 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984572 11.104840 8.841250 7.917957 7.532623 30 C 10.620209 9.802119 7.517130 6.550543 6.205287 31 C 14.306909 13.515005 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605305 7.405461 7.369511 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380488 9.210869 8.390238 7.932176 41 H 9.948690 8.986634 6.786922 5.913916 5.502143 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161578 24 C 4.880498 5.632729 6.062408 6.221652 5.788345 25 C 6.132394 6.712386 6.954226 7.133690 6.846960 26 C 7.190445 7.746777 8.098689 8.397993 8.142805 27 C 8.396746 8.852416 9.070940 9.366361 9.200263 28 C 8.689676 9.057735 9.053344 9.246469 9.153802 29 C 7.843662 8.196905 8.050589 8.119760 8.027967 30 C 6.538187 6.990938 6.941566 6.986792 6.796255 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100524 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230340 7.850319 8.384959 8.760432 8.453154 39 H 9.249827 9.700171 9.989623 10.349454 10.190788 40 H 8.343222 8.616612 8.292807 8.270870 8.245874 41 H 5.999462 6.438442 6.245528 6.145816 5.942147 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074269 12.194213 12.177220 11.026460 9.779199 34 H 6.994289 8.272503 8.735491 8.028449 6.704189 35 H 8.162297 9.020959 8.932689 7.958676 6.975350 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730527 9.738334 8.632238 7.368979 43 H 8.453562 9.654840 9.879102 8.944833 7.635893 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127849 5.620325 6.061154 0.000000 35 H 10.054886 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595450 38 H 4.580447 11.775505 11.294096 6.874518 8.503338 39 H 2.671845 14.059696 13.176113 9.046114 9.917047 40 H 2.673134 13.268597 11.201489 8.646766 8.143523 41 H 4.596566 10.791822 8.889455 6.311287 6.326893 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247657 0.000000 39 H 8.319428 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875037 10.707097 8.879298 43 H 3.185546 6.905730 8.517548 10.538176 9.360275 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982767 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987354068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000045 -0.000036 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2156 396. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000904 0.000000121 -0.000000275 2 9 0.000000301 0.000001427 -0.000000294 3 9 0.000000817 -0.000000279 0.000000485 4 8 -0.000000480 -0.000000211 -0.000000191 5 1 -0.000000527 -0.000000004 0.000000053 6 7 0.000000519 -0.000000369 0.000000171 7 7 -0.000000184 -0.000000422 0.000000051 8 7 0.000000138 -0.000000585 -0.000000106 9 7 -0.000000148 -0.000000108 0.000000001 10 7 -0.000000063 -0.000000111 -0.000000275 11 6 -0.000000059 -0.000000390 0.000000283 12 6 0.000000536 -0.000000688 0.000000527 13 6 0.000000103 -0.000000788 0.000000248 14 6 0.000000052 -0.000000227 -0.000000102 15 6 0.000000248 0.000000159 -0.000000080 16 6 0.000000093 0.000000750 -0.000000107 17 6 0.000000666 0.000001050 -0.000000026 18 6 0.000000941 0.000000753 0.000000098 19 6 0.000001452 0.000000565 0.000000211 20 6 0.000000931 0.000000130 0.000000083 21 6 0.000000041 -0.000000304 0.000000239 22 6 -0.000000212 -0.000000131 -0.000000086 23 6 -0.000000848 0.000000207 -0.000000337 24 6 -0.000000553 0.000000047 -0.000000143 25 6 -0.000000397 0.000000106 -0.000000126 26 6 -0.000000801 0.000000184 -0.000000334 27 6 -0.000000703 0.000000269 -0.000000151 28 6 -0.000000299 -0.000000076 -0.000000079 29 6 0.000000053 -0.000000067 0.000000128 30 6 0.000000002 -0.000000224 -0.000000006 31 6 -0.000000251 0.000000143 0.000000124 32 1 -0.000000180 -0.000000142 -0.000000042 33 1 0.000000826 -0.000000874 0.000000444 34 1 -0.000000188 0.000000684 -0.000000240 35 1 0.000001160 0.000001289 0.000000070 36 1 0.000000333 -0.000000429 0.000000203 37 1 -0.000001240 0.000000301 -0.000000463 38 1 -0.000001121 0.000000254 -0.000000398 39 1 -0.000000965 0.000000271 -0.000000371 40 1 0.000000402 -0.000000225 0.000000171 41 1 0.000000262 -0.000000180 0.000000112 42 1 0.000000403 -0.000000865 0.000000340 43 1 -0.000000158 -0.000001011 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000488 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 0.000000048 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.77D-11 DEPred=-1.40D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.29721020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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2.09115 A44 2.18808 0.00000 0.00000 0.00000 0.00000 2.18808 A45 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 A46 2.15306 0.00000 0.00000 -0.00000 -0.00000 2.15306 A47 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A48 1.93656 0.00000 0.00000 0.00000 0.00000 1.93657 A49 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A50 2.19582 0.00000 0.00000 0.00000 0.00000 2.19582 A51 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A54 2.24710 0.00000 0.00000 -0.00000 -0.00000 2.24710 A55 1.99257 -0.00000 0.00000 -0.00000 -0.00000 1.99257 A56 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A57 2.21387 0.00000 0.00000 -0.00000 -0.00000 2.21387 A58 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A59 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 0.00000 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11763 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00007 0.00007 -3.11007 D86 0.03157 0.00000 0.00000 0.00007 0.00007 0.03164 D87 0.03279 0.00000 0.00000 0.00007 0.00007 0.03287 D88 -3.10868 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.495684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137256 7.903321 3.757348 3 9 0 3.818470 9.714435 3.897129 4 8 0 3.133852 5.686783 4.876757 5 1 0 3.390433 5.429202 3.965269 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538665 5.974594 2.543780 8 7 0 5.011175 7.105336 3.122088 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404192 9.354718 15.459113 11 6 0 4.766599 6.183696 1.261109 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924872 7.275081 4.562738 14 6 0 3.516369 7.001173 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531624 4.539912 17 6 0 0.076984 8.365177 4.097103 18 6 0 0.271874 9.797764 4.214318 19 6 0 1.548595 10.216233 4.189087 20 6 0 2.585789 9.405065 4.366257 21 6 0 3.014542 7.630046 6.283713 22 6 0 2.263964 6.939201 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268706 6.511990 11.616548 27 6 0 -0.078708 7.037698 12.848063 28 6 0 0.241583 8.363920 13.153330 29 6 0 0.910751 9.151755 12.213419 30 6 0 1.253369 8.616126 10.983731 31 6 0 -0.115868 8.912711 14.429315 32 1 0 4.496748 5.456341 0.509050 33 1 0 5.909641 8.892022 2.388627 34 1 0 0.829904 6.474763 4.644885 35 1 0 -0.578221 10.415048 4.498075 36 1 0 3.615495 8.436260 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014862 5.481083 11.398253 39 1 0 -0.596937 6.426345 13.577663 40 1 0 1.158728 10.179917 12.450619 41 1 0 1.771567 9.219661 10.249389 42 1 0 5.255230 8.280339 4.805183 43 1 0 5.586396 6.550779 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083828 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673807 5.372874 4.200644 5.166706 10 N 9.355936 11.814197 12.314209 11.745542 12.724673 11 C 6.831499 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813585 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596614 2.815971 3.210451 17 C 4.713319 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041728 4.696193 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240327 7.745840 6.397006 7.375183 26 C 4.709671 8.104293 9.079973 7.369858 8.334247 27 C 6.083392 9.192983 10.122852 8.699841 9.670895 28 C 6.771022 9.507778 10.014753 9.167003 10.146344 29 C 6.299686 8.789656 8.827916 8.412776 9.382867 30 C 4.983863 7.644855 7.616164 7.029395 7.998896 31 C 8.201207 10.768147 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483659 4.581207 3.629066 33 H 7.405475 7.246357 2.706462 4.916234 4.563259 34 H 3.021477 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.098027 9.415708 7.231895 8.163725 39 H 6.781259 9.945452 11.136431 9.495868 10.454259 40 H 7.123350 9.275095 8.969564 9.025118 9.977523 41 H 4.914456 7.234681 6.692221 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675120 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708910 14.235972 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306698 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819150 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244564 4.046863 11.163274 17 C 6.212255 5.294742 5.184987 4.846557 11.415164 18 C 6.498122 5.967650 5.559057 5.113901 11.273809 19 C 5.737194 5.444176 4.775523 5.062390 11.470356 20 C 4.826488 4.347790 3.566399 4.539212 11.488863 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569925 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843587 2.833515 4.829293 31 C 14.601725 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141983 11.258982 35 H 7.542647 7.051200 6.639946 5.535668 11.013580 36 H 6.064794 4.910205 4.056506 2.556918 9.689383 37 H 10.036760 8.013099 8.054162 3.344691 7.737966 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965201 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280699 10.550634 4.846734 3.489228 41 H 10.109252 8.807026 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761674 4.990705 3.821323 2.454546 18 C 6.479621 5.908828 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198786 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844646 8.843416 8.523548 29 C 11.984574 11.104844 8.841266 7.917961 7.532606 30 C 10.620211 9.802123 7.517147 6.550547 6.205269 31 C 14.306909 13.515004 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049551 4.422070 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314738 7.004034 5.731560 5.879563 38 H 11.217591 11.002629 8.605282 7.405456 7.369535 39 H 13.435918 13.014550 10.605641 9.483114 9.308613 40 H 12.417393 11.380495 9.210894 8.390243 7.932149 41 H 9.948692 8.986642 6.786953 5.913923 5.502111 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880499 5.632729 6.062406 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190470 7.746812 8.098724 8.398018 8.142818 27 C 8.396764 8.852442 9.070966 9.366380 9.200272 28 C 8.689668 9.057723 9.053330 9.246459 9.153794 29 C 7.843629 8.196856 8.050535 8.119720 8.027943 30 C 6.538152 6.990887 6.941510 6.986751 6.796230 31 C 10.051270 10.348506 10.260596 10.456189 10.431036 32 H 5.705339 6.392947 7.101164 6.700064 5.841424 33 H 5.500773 6.100520 5.994826 4.900399 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230390 7.850391 8.385029 8.760482 8.453181 39 H 9.249860 9.700219 9.989672 10.349489 10.190807 40 H 8.343171 8.616535 8.292720 8.270806 8.245836 41 H 5.999400 6.438352 6.245428 6.145741 5.942102 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078037 35 H 4.883921 5.320165 6.782433 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141674 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779203 34 H 6.994313 8.272521 8.735484 8.028420 6.704158 35 H 8.162341 9.020993 8.932673 7.958610 6.975284 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632254 7.368996 43 H 8.453545 9.654829 9.879113 8.944864 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620325 6.061152 0.000000 35 H 10.054866 8.139804 6.990116 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129430 37 H 6.632312 9.730600 9.760254 5.052150 7.595450 38 H 4.580447 11.775511 11.294081 6.874567 8.503423 39 H 2.671845 14.059701 13.176102 9.046146 9.917108 40 H 2.673134 13.268595 11.201496 8.646721 8.143417 41 H 4.596565 10.791821 8.889465 6.311233 6.326774 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231956 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500088 6.336046 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875013 10.707080 8.879325 43 H 3.185550 6.905733 8.517510 10.538151 9.360323 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982822 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989394596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000047 0.000037 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000772 0.000000136 -0.000000288 2 9 0.000000475 0.000001552 -0.000000218 3 9 0.000001209 -0.000000254 0.000000246 4 8 -0.000000501 -0.000000045 -0.000000035 5 1 -0.000000473 -0.000000248 -0.000000296 6 7 0.000000363 -0.000000638 0.000000350 7 7 -0.000000184 -0.000000333 0.000000027 8 7 0.000000191 -0.000000621 0.000000509 9 7 -0.000000154 -0.000000107 -0.000000037 10 7 -0.000000198 0.000000130 0.000000199 11 6 0.000000063 -0.000000258 -0.000000127 12 6 0.000000529 -0.000000653 0.000000122 13 6 0.000000088 -0.000000658 0.000000169 14 6 -0.000000146 -0.000000333 0.000000224 15 6 0.000000431 0.000000113 0.000000215 16 6 0.000000286 0.000000536 -0.000000103 17 6 0.000000367 0.000001004 -0.000000181 18 6 0.000001084 0.000001145 0.000000029 19 6 0.000000862 0.000000436 0.000000231 20 6 0.000000792 0.000000105 0.000000379 21 6 0.000000103 -0.000000160 -0.000000082 22 6 -0.000000326 -0.000000029 -0.000000034 23 6 -0.000000969 0.000000166 -0.000000295 24 6 -0.000000464 0.000000039 -0.000000183 25 6 -0.000000472 -0.000000033 -0.000000152 26 6 -0.000000780 0.000000162 -0.000000224 27 6 -0.000000727 0.000000057 -0.000000362 28 6 -0.000000251 0.000000123 -0.000000099 29 6 0.000000117 -0.000000161 -0.000000026 30 6 0.000000005 0.000000013 0.000000061 31 6 -0.000000139 -0.000000115 -0.000000245 32 1 -0.000000196 -0.000000159 0.000000005 33 1 0.000000883 -0.000000812 0.000000486 34 1 -0.000000197 0.000000727 -0.000000227 35 1 0.000001249 0.000001139 0.000000040 36 1 0.000000300 -0.000000548 0.000000229 37 1 -0.000001228 0.000000337 -0.000000431 38 1 -0.000001147 0.000000318 -0.000000420 39 1 -0.000001023 0.000000273 -0.000000356 40 1 0.000000446 -0.000000228 0.000000195 41 1 0.000000297 -0.000000244 0.000000162 42 1 0.000000453 -0.000000867 0.000000347 43 1 -0.000000246 -0.000001003 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001552 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000049 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities 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= -3.96D-11 DEPred=-1.50D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.43298073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 -0.00000 -0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 -0.00000 -0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 -0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 -0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47415 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51424 D57 1.24418 0.00000 0.00000 0.00001 0.00001 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00001 -0.00001 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00000 -0.00000 -0.11764 D76 2.99893 -0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21629 -0.00000 0.00000 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0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.577630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683762 5.295346 7.292385 2 9 0 -1.137263 7.903278 3.757343 3 9 0 3.818443 9.714440 3.897110 4 8 0 3.133867 5.686788 4.876763 5 1 0 3.390453 5.429204 3.965277 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538680 5.974599 2.543790 8 7 0 5.011179 7.105350 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404173 9.354713 15.459123 11 6 0 4.766614 6.183695 1.261117 12 6 0 5.489158 7.921428 2.171405 13 6 0 4.924871 7.275103 4.562739 14 6 0 3.516370 7.001183 5.052424 15 6 0 2.372897 8.051387 4.906470 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076972 8.365147 4.097097 18 6 0 0.271847 9.797738 4.214304 19 6 0 1.548564 10.216217 4.189072 20 6 0 2.585767 9.405062 4.366245 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263964 6.939208 7.351955 23 6 0 1.049632 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268637 6.512016 11.616518 27 6 0 -0.078772 7.037721 12.848036 28 6 0 0.241592 8.363919 13.153336 29 6 0 0.910828 9.151731 12.213453 30 6 0 1.253441 8.616105 10.983763 31 6 0 -0.115853 8.912706 14.429323 32 1 0 4.496770 5.456332 0.509063 33 1 0 5.909629 8.892039 2.388619 34 1 0 0.829911 6.474744 4.644887 35 1 0 -0.578254 10.415014 4.498059 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527484 4.685064 9.359734 38 1 0 0.014731 5.481130 11.398196 39 1 0 -0.597056 6.426386 13.577612 40 1 0 1.158862 10.179874 12.450678 41 1 0 1.771690 9.219623 10.249443 42 1 0 5.255218 8.280366 4.805179 43 1 0 5.586402 6.550811 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083832 4.047278 4.790699 4.066489 7 N 5.582213 6.116278 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372882 4.200644 5.166707 10 N 9.355936 11.814218 12.314221 11.745541 12.724673 11 C 6.831495 6.636556 4.507066 3.998209 3.126588 12 C 6.899405 6.813588 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429029 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041727 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087742 4.512093 5.438744 24 C 2.544561 6.213671 6.692868 4.943295 5.918781 25 C 3.990885 7.240331 7.745848 6.397005 7.375183 26 C 4.709670 8.104247 9.079973 7.369861 8.334249 27 C 6.083391 9.192948 10.122855 8.699842 9.670897 28 C 6.771022 9.507792 10.014764 9.167002 10.146344 29 C 6.299686 8.789716 8.827935 8.412773 9.382865 30 C 4.983863 7.644916 7.616183 7.029392 7.998894 31 C 8.201207 10.768166 11.271601 10.593330 11.572607 32 H 7.345229 6.948467 5.483655 4.581203 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563258 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064698 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097934 9.415701 7.231901 8.163730 39 H 6.781259 9.945388 11.136430 9.495871 10.454262 40 H 7.123350 9.275190 8.969590 9.025112 9.977520 41 H 4.914456 7.234787 6.692248 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244567 4.046864 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415182 18 C 6.498127 5.967653 5.559061 5.113904 11.273829 19 C 5.737200 5.444178 4.775526 5.062392 11.470371 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364695 3.775943 2.407843 9.942343 22 C 7.095592 5.405854 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167334 2.302057 7.769845 24 C 9.314501 7.569922 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805455 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291820 4.494393 4.141984 11.258991 35 H 7.542653 7.051204 6.639950 5.535671 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013095 8.054160 3.344692 7.737968 38 H 11.858789 9.955407 9.802882 4.102065 5.627721 39 H 13.965203 12.178881 11.884074 5.842890 3.486026 40 H 12.533816 11.280689 10.550620 4.846733 3.489227 41 H 10.109251 8.807015 8.109475 2.452349 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540598 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883495 8.486378 7.339918 7.198773 27 C 12.588240 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984572 11.104840 8.841249 7.917957 7.532623 30 C 10.620209 9.802119 7.517129 6.550543 6.205287 31 C 14.306909 13.515005 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049554 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960229 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263029 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002640 8.605305 7.405462 7.369510 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380488 9.210868 8.390238 7.932176 41 H 9.948690 8.986633 6.786922 5.913915 5.502144 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669598 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788345 25 C 6.132394 6.712386 6.954226 7.133691 6.846960 26 C 7.190445 7.746776 8.098688 8.397992 8.142805 27 C 8.396745 8.852415 9.070939 9.366360 9.200263 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843663 8.196906 8.050590 8.119761 8.027968 30 C 6.538188 6.990939 6.941567 6.986793 6.796256 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100525 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230339 7.850317 8.384957 8.760431 8.453153 39 H 9.249826 9.700169 9.989622 10.349453 10.190788 40 H 8.343223 8.616614 8.292809 8.270872 8.245874 41 H 5.999464 6.438444 6.245530 6.145818 5.942148 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510026 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346623 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063335 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074269 12.194213 12.177220 11.026460 9.779199 34 H 6.994288 8.272503 8.735491 8.028450 6.704190 35 H 8.162296 9.020958 8.932690 7.958678 6.975352 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624813 9.730527 9.738334 8.632237 7.368978 43 H 8.453562 9.654841 9.879102 8.944832 7.635892 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127849 5.620325 6.061155 0.000000 35 H 10.054886 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595450 38 H 4.580447 11.775505 11.294096 6.874516 8.503336 39 H 2.671845 14.059696 13.176114 9.046113 9.917045 40 H 2.673134 13.268597 11.201489 8.646767 8.143525 41 H 4.596566 10.791823 8.889455 6.311288 6.326896 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231943 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247657 0.000000 39 H 8.319428 4.699711 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875038 10.707097 8.879297 43 H 3.185546 6.905730 8.517549 10.538176 9.360274 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982766 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987300602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000048 -0.000038 0.000025 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2688 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000908 0.000000121 -0.000000276 2 9 0.000000297 0.000001424 -0.000000297 3 9 0.000000807 -0.000000279 0.000000493 4 8 -0.000000480 -0.000000214 -0.000000194 5 1 -0.000000527 0.000000007 0.000000065 6 7 0.000000524 -0.000000362 0.000000160 7 7 -0.000000184 -0.000000423 0.000000053 8 7 0.000000132 -0.000000589 -0.000000115 9 7 -0.000000148 -0.000000108 0.000000002 10 7 -0.000000060 -0.000000118 -0.000000287 11 6 -0.000000059 -0.000000387 0.000000295 12 6 0.000000535 -0.000000694 0.000000535 13 6 0.000000102 -0.000000793 0.000000251 14 6 0.000000062 -0.000000224 -0.000000116 15 6 0.000000242 0.000000158 -0.000000089 16 6 0.000000086 0.000000756 -0.000000107 17 6 0.000000677 0.000001051 -0.000000020 18 6 0.000000939 0.000000742 0.000000103 19 6 0.000001469 0.000000564 0.000000212 20 6 0.000000931 0.000000133 0.000000068 21 6 0.000000036 -0.000000310 0.000000248 22 6 -0.000000207 -0.000000136 -0.000000085 23 6 -0.000000845 0.000000206 -0.000000339 24 6 -0.000000555 0.000000049 -0.000000141 25 6 -0.000000395 0.000000110 -0.000000125 26 6 -0.000000802 0.000000185 -0.000000335 27 6 -0.000000702 0.000000277 -0.000000145 28 6 -0.000000300 -0.000000083 -0.000000079 29 6 0.000000050 -0.000000066 0.000000133 30 6 0.000000002 -0.000000229 -0.000000007 31 6 -0.000000254 0.000000149 0.000000132 32 1 -0.000000179 -0.000000140 -0.000000043 33 1 0.000000825 -0.000000874 0.000000443 34 1 -0.000000187 0.000000683 -0.000000240 35 1 0.000001157 0.000001293 0.000000070 36 1 0.000000335 -0.000000425 0.000000202 37 1 -0.000001241 0.000000299 -0.000000464 38 1 -0.000001121 0.000000252 -0.000000397 39 1 -0.000000963 0.000000271 -0.000000371 40 1 0.000000401 -0.000000225 0.000000170 41 1 0.000000261 -0.000000178 0.000000110 42 1 0.000000401 -0.000000865 0.000000340 43 1 -0.000000156 -0.000001011 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000051 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 5.18D-11 DEPred=-1.58D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.58387098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49264 0.50736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.243300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137260 7.903300 3.757345 3 9 0 3.818457 9.714438 3.897119 4 8 0 3.133860 5.686785 4.876760 5 1 0 3.390443 5.429203 3.965273 6 7 0 5.357702 7.367966 0.980741 7 7 0 4.538673 5.974596 2.543785 8 7 0 5.011177 7.105343 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404183 9.354716 15.459118 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489160 7.921422 2.171406 13 6 0 4.924871 7.275092 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531615 4.539911 17 6 0 0.076978 8.365162 4.097100 18 6 0 0.271860 9.797751 4.214311 19 6 0 1.548580 10.216225 4.189080 20 6 0 2.585779 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268672 6.512003 11.616533 27 6 0 -0.078739 7.037709 12.848049 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910789 9.151743 12.213435 30 6 0 1.253405 8.616116 10.983747 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496759 5.456336 0.509056 33 1 0 5.909635 8.892031 2.388623 34 1 0 0.829908 6.474754 4.644886 35 1 0 -0.578237 10.415031 4.498067 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527473 4.685066 9.359730 38 1 0 0.014798 5.481106 11.398225 39 1 0 -0.596996 6.426365 13.577638 40 1 0 1.158794 10.179896 12.450648 41 1 0 1.771628 9.219642 10.249416 42 1 0 5.255224 8.280352 4.805181 43 1 0 5.586399 6.550794 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591473 7.083830 4.047279 4.790701 4.066490 7 N 5.582214 6.116276 4.041861 2.738450 1.906964 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814207 12.314215 11.745542 12.724673 11 C 6.831497 6.636554 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429028 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918780 25 C 3.990885 7.240329 7.745844 6.397005 7.375183 26 C 4.709670 8.104270 9.079973 7.369859 8.334248 27 C 6.083392 9.192966 10.122853 8.699841 9.670896 28 C 6.771022 9.507785 10.014758 9.167003 10.146344 29 C 6.299686 8.789686 8.827925 8.412775 9.382866 30 C 4.983863 7.644885 7.616173 7.029394 7.998895 31 C 8.201207 10.768156 11.271595 10.593330 11.572607 32 H 7.345232 6.948466 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152277 38 H 4.435974 8.097981 9.415705 7.231898 8.163727 39 H 6.781259 9.945420 11.136430 9.495870 10.454261 40 H 7.123350 9.275142 8.969577 9.025115 9.977521 41 H 4.914456 7.234733 6.692234 6.572837 7.515214 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603205 4.324033 4.244565 4.046864 11.163279 17 C 6.212257 5.294744 5.184989 4.846558 11.415173 18 C 6.498124 5.967651 5.559059 5.113903 11.273819 19 C 5.737197 5.444177 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566400 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387464 26 C 11.821632 10.041737 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506011 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884083 9.434170 8.843582 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291820 4.494393 4.141984 11.258986 35 H 7.542650 7.051202 6.639948 5.535670 11.013591 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955405 9.802875 4.102064 5.627721 39 H 13.965202 12.178879 11.884070 5.842890 3.486026 40 H 12.533816 11.280694 10.550627 4.846734 3.489227 41 H 10.109252 8.807020 8.109483 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761676 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486372 7.339917 7.198779 27 C 12.588241 12.073656 9.681882 8.584750 8.372978 28 C 12.909456 12.179308 9.844643 8.843416 8.523550 29 C 11.984573 11.104842 8.841258 7.917959 7.532614 30 C 10.620210 9.802121 7.517138 6.550545 6.205278 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546484 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002634 8.605294 7.405459 7.369523 39 H 13.435918 13.014554 10.605648 9.483115 9.308605 40 H 12.417392 11.380491 9.210882 8.390241 7.932163 41 H 9.948691 8.986638 6.786937 5.913919 5.502127 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846958 26 C 7.190458 7.746794 8.098707 8.398005 8.142811 27 C 8.396755 8.852429 9.070953 9.366370 9.200268 28 C 8.689672 9.057729 9.053336 9.246464 9.153798 29 C 7.843646 8.196880 8.050562 8.119740 8.027955 30 C 6.538170 6.990913 6.941538 6.986772 6.796243 31 C 10.051275 10.348514 10.260605 10.456195 10.431041 32 H 5.705340 6.392948 7.101167 6.700065 5.841425 33 H 5.500775 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640158 7.172854 38 H 7.230365 7.850354 8.384994 8.760457 8.453167 39 H 9.249843 9.700195 9.989647 10.349472 10.190797 40 H 8.343197 8.616574 8.292764 8.270838 8.245855 41 H 5.999432 6.438397 6.245478 6.145779 5.942125 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883920 5.320164 6.782431 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177218 11.026462 9.779201 34 H 6.994301 8.272512 8.735488 8.028435 6.704174 35 H 8.162319 9.020976 8.932681 7.958643 6.975317 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738335 8.632246 7.368987 43 H 8.453553 9.654835 9.879108 8.944849 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127845 5.620325 6.061153 0.000000 35 H 10.054876 8.139806 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730597 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294089 6.874542 8.503380 39 H 2.671845 14.059699 13.176108 9.046130 9.917077 40 H 2.673134 13.268596 11.201493 8.646743 8.143470 41 H 4.596565 10.791822 8.889460 6.311261 6.326834 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949237 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875025 10.707089 8.879311 43 H 3.185548 6.905731 8.517529 10.538164 9.360299 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982795 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988376111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000024 0.000019 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2483 1733. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000839 0.000000125 -0.000000279 2 9 0.000000378 0.000001485 -0.000000258 3 9 0.000001081 -0.000000244 0.000000341 4 8 -0.000000493 -0.000000118 -0.000000109 5 1 -0.000000497 -0.000000131 -0.000000131 6 7 0.000000434 -0.000000529 0.000000223 7 7 -0.000000178 -0.000000365 0.000000038 8 7 0.000000150 -0.000000629 0.000000231 9 7 -0.000000154 -0.000000114 -0.000000026 10 7 -0.000000138 0.000000022 -0.000000006 11 6 0.000000007 -0.000000310 0.000000077 12 6 0.000000534 -0.000000670 0.000000330 13 6 0.000000084 -0.000000728 0.000000211 14 6 -0.000000043 -0.000000251 0.000000090 15 6 0.000000335 0.000000069 0.000000094 16 6 0.000000206 0.000000633 -0.000000102 17 6 0.000000528 0.000001065 -0.000000111 18 6 0.000001021 0.000000963 0.000000078 19 6 0.000001059 0.000000534 0.000000205 20 6 0.000000842 0.000000076 0.000000265 21 6 0.000000077 -0.000000240 0.000000059 22 6 -0.000000255 -0.000000059 -0.000000069 23 6 -0.000000907 0.000000180 -0.000000311 24 6 -0.000000506 0.000000050 -0.000000172 25 6 -0.000000442 0.000000030 -0.000000129 26 6 -0.000000794 0.000000171 -0.000000274 27 6 -0.000000713 0.000000171 -0.000000262 28 6 -0.000000275 0.000000040 -0.000000075 29 6 0.000000081 -0.000000121 0.000000065 30 6 0.000000005 -0.000000095 0.000000038 31 6 -0.000000179 -0.000000014 -0.000000125 32 1 -0.000000186 -0.000000148 -0.000000015 33 1 0.000000862 -0.000000824 0.000000468 34 1 -0.000000192 0.000000717 -0.000000235 35 1 0.000001229 0.000001196 0.000000046 36 1 0.000000308 -0.000000497 0.000000208 37 1 -0.000001234 0.000000318 -0.000000447 38 1 -0.000001142 0.000000294 -0.000000413 39 1 -0.000001003 0.000000276 -0.000000369 40 1 0.000000433 -0.000000238 0.000000184 41 1 0.000000289 -0.000000217 0.000000139 42 1 0.000000429 -0.000000868 0.000000343 43 1 -0.000000201 -0.000001005 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000014 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.14D-11 DEPred=-1.24D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.26779573D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 -0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000021 0.000004 NO Predicted change in Energy=-3.474306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295345 7.292385 2 9 0 -1.137263 7.903279 3.757342 3 9 0 3.818444 9.714440 3.897113 4 8 0 3.133867 5.686787 4.876763 5 1 0 3.390453 5.429204 3.965277 6 7 0 5.357703 7.367969 0.980741 7 7 0 4.538680 5.974599 2.543789 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005102 7.550186 8.468286 10 7 0 -0.404174 9.354714 15.459122 11 6 0 4.766613 6.183696 1.261116 12 6 0 5.489157 7.921429 2.171405 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516371 7.001182 5.052424 15 6 0 2.372898 8.051387 4.906469 16 6 0 1.033185 7.531606 4.539909 17 6 0 0.076973 8.365148 4.097097 18 6 0 0.271848 9.797738 4.214305 19 6 0 1.548565 10.216217 4.189074 20 6 0 2.585768 9.405062 4.366246 21 6 0 3.014536 7.630055 6.283711 22 6 0 2.263964 6.939207 7.351955 23 6 0 1.049632 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268639 6.512016 11.616519 27 6 0 -0.078770 7.037721 12.848036 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910827 9.151732 12.213452 30 6 0 1.253440 8.616105 10.983762 31 6 0 -0.115854 8.912708 14.429322 32 1 0 4.496770 5.456333 0.509061 33 1 0 5.909628 8.892040 2.388619 34 1 0 0.829911 6.474744 4.644886 35 1 0 -0.578253 10.415014 4.498060 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527482 4.685064 9.359734 38 1 0 0.014733 5.481130 11.398197 39 1 0 -0.597053 6.426386 13.577614 40 1 0 1.158859 10.179875 12.450676 41 1 0 1.771688 9.219624 10.249442 42 1 0 5.255219 8.280364 4.805179 43 1 0 5.586402 6.550809 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163767 4.307096 0.981322 0.000000 6 N 7.591473 7.083830 4.047279 4.790700 4.066489 7 N 5.582214 6.116278 4.041861 2.738449 1.906964 8 N 5.633753 6.232461 2.971638 2.935216 2.479351 9 N 2.563262 5.673810 5.372880 4.200644 5.166707 10 N 9.355936 11.814217 12.314218 11.745541 12.724673 11 C 6.831496 6.636555 4.507068 3.998210 3.126589 12 C 6.899405 6.813587 2.997372 4.226107 3.719371 13 C 4.677093 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633792 2.404866 3.561727 5.052715 5.373249 19 C 5.819261 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063072 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692866 4.943295 5.918781 25 C 3.990885 7.240331 7.745845 6.397005 7.375183 26 C 4.709671 8.104248 9.079971 7.369861 8.334250 27 C 6.083392 9.192949 10.122852 8.699842 9.670897 28 C 6.771022 9.507792 10.014761 9.167003 10.146344 29 C 6.299686 8.789715 8.827931 8.412773 9.382865 30 C 4.983863 7.644915 7.616179 7.029392 7.998894 31 C 8.201207 10.768165 11.271598 10.593330 11.572607 32 H 7.345231 6.948467 5.483657 4.581204 3.629063 33 H 7.405476 7.246359 2.706463 4.916234 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848051 35 H 6.255874 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671962 8.121902 5.281450 6.152277 38 H 4.435974 8.097936 9.415700 7.231901 8.163730 39 H 6.781259 9.945389 11.136427 9.495871 10.454262 40 H 7.123351 9.275188 8.969586 9.025113 9.977519 41 H 4.914456 7.234785 6.692244 6.572834 7.515212 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819152 3.322578 3.615662 10.989507 16 C 5.603205 4.324034 4.244566 4.046865 11.163285 17 C 6.212258 5.294745 5.184990 4.846560 11.415181 18 C 6.498126 5.967653 5.559060 5.113904 11.273827 19 C 5.737199 5.444179 4.775526 5.062392 11.470369 20 C 4.826491 4.347792 3.566401 4.539215 11.488872 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387464 26 C 11.821633 10.041738 9.746746 3.742255 4.826925 27 C 13.057450 11.341455 10.977530 4.877228 3.506011 28 C 13.241546 11.693429 11.178498 5.071667 2.591397 29 C 12.211892 10.805456 10.181032 4.217659 3.507820 30 C 10.884082 9.434168 8.843578 2.833514 4.829293 31 C 14.601725 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892767 4.291820 4.494393 4.141985 11.258992 35 H 7.542651 7.051204 6.639949 5.535671 11.013601 36 H 6.064795 4.910205 4.056507 2.556917 9.689379 37 H 10.036759 8.013097 8.054161 3.344692 7.737968 38 H 11.858789 9.955409 9.802882 4.102065 5.627721 39 H 13.965203 12.178882 11.884074 5.842890 3.486026 40 H 12.533815 11.280690 10.550620 4.846733 3.489227 41 H 10.109250 8.807015 8.109475 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772481 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898665 5.761676 4.990705 3.821323 2.454547 18 C 6.479625 5.908832 5.304312 4.364642 2.818376 19 C 5.932116 4.986512 4.493242 3.867051 2.425010 20 C 4.977461 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486378 7.339918 7.198773 27 C 12.588241 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179307 9.844641 8.843415 8.523552 29 C 11.984572 11.104839 8.841250 7.917957 7.532622 30 C 10.620209 9.802118 7.517130 6.550543 6.205287 31 C 14.306909 13.515003 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546486 6.960227 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217592 11.002640 8.605305 7.405462 7.369511 39 H 13.435919 13.014558 10.605656 9.483117 9.308597 40 H 12.417390 11.380487 9.210869 8.390238 7.932175 41 H 9.948690 8.986632 6.786922 5.913915 5.502143 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389664 6.669597 6.161577 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132394 6.712386 6.954225 7.133689 6.846959 26 C 7.190446 7.746777 8.098688 8.397992 8.142804 27 C 8.396746 8.852415 9.070939 9.366359 9.200262 28 C 8.689676 9.057734 9.053342 9.246468 9.153801 29 C 7.843662 8.196905 8.050588 8.119759 8.027966 30 C 6.538187 6.990938 6.941565 6.986791 6.796254 31 C 10.051280 10.348521 10.260612 10.456200 10.431044 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500774 6.100522 5.994830 4.900403 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620431 6.437493 7.258114 7.640157 7.172854 38 H 7.230340 7.850319 8.384958 8.760431 8.453153 39 H 9.249827 9.700170 9.989622 10.349453 10.190787 40 H 8.343222 8.616612 8.292805 8.270868 8.245872 41 H 5.999463 6.438442 6.245527 6.145815 5.942146 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014569 6.460582 8.787331 8.611690 9.788206 34 H 2.965312 3.098461 4.346624 4.736676 6.078040 35 H 4.883920 5.320164 6.782428 6.368730 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449541 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067311 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787014 11.411517 33 H 11.074268 12.194212 12.177218 11.026458 9.779198 34 H 6.994290 8.272504 8.735492 8.028450 6.704190 35 H 8.162296 9.020958 8.932688 7.958675 6.975349 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730527 9.738333 8.632237 7.368979 43 H 8.453563 9.654841 9.879103 8.944834 7.635894 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127850 5.620325 6.061153 0.000000 35 H 10.054884 8.139809 6.990121 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974029 5.129432 37 H 6.632313 9.730596 9.760255 5.052149 7.595449 38 H 4.580447 11.775506 11.294095 6.874518 8.503337 39 H 2.671845 14.059698 13.176112 9.046115 9.917045 40 H 2.673134 13.268597 11.201487 8.646766 8.143522 41 H 4.596565 10.791823 8.889453 6.311288 6.326892 42 H 11.039584 5.196828 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247658 0.000000 39 H 8.319428 4.699712 2.453089 0.000000 40 H 6.500073 6.336048 4.949236 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875037 10.707097 8.879298 43 H 3.185547 6.905731 8.517549 10.538177 9.360276 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982768 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987471113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000023 -0.000018 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000885 0.000000138 -0.000000259 2 9 0.000000306 0.000001451 -0.000000283 3 9 0.000000716 -0.000000344 0.000000483 4 8 -0.000000471 -0.000000207 -0.000000199 5 1 -0.000000543 -0.000000063 0.000000016 6 7 0.000000508 -0.000000394 0.000000223 7 7 -0.000000186 -0.000000359 0.000000070 8 7 0.000000182 -0.000000535 -0.000000003 9 7 -0.000000137 -0.000000044 0.000000027 10 7 -0.000000128 -0.000000013 -0.000000069 11 6 -0.000000062 -0.000000415 0.000000155 12 6 0.000000519 -0.000000711 0.000000513 13 6 0.000000136 -0.000000719 0.000000211 14 6 -0.000000014 -0.000000291 -0.000000059 15 6 0.000000301 0.000000333 -0.000000073 16 6 0.000000178 0.000000694 -0.000000082 17 6 0.000000567 0.000000928 -0.000000042 18 6 0.000000972 0.000000880 0.000000020 19 6 0.000001551 0.000000467 0.000000233 20 6 0.000000968 0.000000180 0.000000123 21 6 0.000000067 -0.000000232 0.000000176 22 6 -0.000000249 -0.000000172 -0.000000102 23 6 -0.000000874 0.000000204 -0.000000354 24 6 -0.000000542 -0.000000029 -0.000000146 25 6 -0.000000402 0.000000082 -0.000000152 26 6 -0.000000785 0.000000150 -0.000000227 27 6 -0.000000632 0.000000419 -0.000000106 28 6 -0.000000331 0.000000002 0.000000029 29 6 -0.000000078 -0.000000171 0.000000235 30 6 -0.000000036 -0.000000107 0.000000029 31 6 -0.000000108 -0.000000087 -0.000000361 32 1 -0.000000190 -0.000000149 -0.000000043 33 1 0.000000828 -0.000000895 0.000000447 34 1 -0.000000199 0.000000678 -0.000000243 35 1 0.000001116 0.000001292 0.000000098 36 1 0.000000332 -0.000000458 0.000000222 37 1 -0.000001238 0.000000317 -0.000000458 38 1 -0.000001079 0.000000237 -0.000000399 39 1 -0.000000912 0.000000260 -0.000000395 40 1 0.000000370 -0.000000241 0.000000125 41 1 0.000000239 -0.000000178 0.000000087 42 1 0.000000405 -0.000000886 0.000000342 43 1 -0.000000181 -0.000001014 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000486 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 0.000000084 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.68D-11 DEPred=-3.47D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.61164556D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12192 0.87808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.133770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295344 7.292384 2 9 0 -1.137260 7.903298 3.757345 3 9 0 3.818456 9.714438 3.897119 4 8 0 3.133860 5.686785 4.876761 5 1 0 3.390444 5.429203 3.965273 6 7 0 5.357702 7.367967 0.980741 7 7 0 4.538673 5.974597 2.543785 8 7 0 5.011177 7.105344 3.122089 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404182 9.354716 15.459118 11 6 0 4.766606 6.183696 1.261113 12 6 0 5.489159 7.921423 2.171406 13 6 0 4.924871 7.275093 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372901 8.051388 4.906471 16 6 0 1.033186 7.531614 4.539911 17 6 0 0.076978 8.365161 4.097100 18 6 0 0.271859 9.797750 4.214310 19 6 0 1.548578 10.216224 4.189079 20 6 0 2.585777 9.405063 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268668 6.512004 11.616532 27 6 0 -0.078743 7.037711 12.848048 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910794 9.151742 12.213437 30 6 0 1.253409 8.616114 10.983749 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496759 5.456336 0.509056 33 1 0 5.909634 8.892032 2.388622 34 1 0 0.829908 6.474752 4.644886 35 1 0 -0.578239 10.415029 4.498066 36 1 0 3.615488 8.436269 6.690834 37 1 0 0.527475 4.685066 9.359731 38 1 0 0.014790 5.481109 11.398221 39 1 0 -0.597003 6.426368 13.577635 40 1 0 1.158801 10.179893 12.450651 41 1 0 1.771635 9.219640 10.249419 42 1 0 5.255224 8.280353 4.805181 43 1 0 5.586399 6.550796 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591473 7.083829 4.047279 4.790701 4.066490 7 N 5.582214 6.116276 4.041861 2.738450 1.906964 8 N 5.633753 6.232460 2.971637 2.935217 2.479351 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814208 12.314214 11.745542 12.724673 11 C 6.831497 6.636553 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063075 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692864 4.943295 5.918780 25 C 3.990885 7.240329 7.745843 6.397005 7.375183 26 C 4.709671 8.104267 9.079972 7.369860 8.334248 27 C 6.083392 9.192964 10.122853 8.699841 9.670896 28 C 6.771022 9.507786 10.014758 9.167003 10.146344 29 C 6.299686 8.789689 8.827925 8.412775 9.382866 30 C 4.983863 7.644888 7.616173 7.029394 7.998895 31 C 8.201207 10.768157 11.271594 10.593330 11.572607 32 H 7.345232 6.948465 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152277 38 H 4.435974 8.097976 9.415704 7.231899 8.163728 39 H 6.781259 9.945416 11.136430 9.495870 10.454261 40 H 7.123350 9.275147 8.969577 9.025115 9.977521 41 H 4.914456 7.234739 6.692235 6.572836 7.515214 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603205 4.324032 4.244565 4.046864 11.163280 17 C 6.212257 5.294743 5.184989 4.846558 11.415173 18 C 6.498124 5.967651 5.559059 5.113903 11.273819 19 C 5.737197 5.444177 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566400 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211892 10.805458 10.181036 4.217660 3.507820 30 C 10.884083 9.434170 8.843582 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892767 4.291820 4.494393 4.141984 11.258987 35 H 7.542649 7.051201 6.639947 5.535670 11.013592 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955405 9.802876 4.102065 5.627721 39 H 13.965202 12.178880 11.884070 5.842890 3.486026 40 H 12.533816 11.280693 10.550626 4.846733 3.489227 41 H 10.109251 8.807020 8.109482 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761676 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486373 7.339917 7.198779 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909456 12.179308 9.844643 8.843416 8.523550 29 C 11.984573 11.104842 8.841257 7.917959 7.532615 30 C 10.620210 9.802121 7.517137 6.550545 6.205279 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546484 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002635 8.605295 7.405459 7.369521 39 H 13.435919 13.014554 10.605649 9.483115 9.308604 40 H 12.417391 11.380491 9.210880 8.390240 7.932164 41 H 9.948691 8.986637 6.786936 5.913919 5.502129 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846958 26 C 7.190456 7.746792 8.098704 8.398004 8.142810 27 C 8.396754 8.852427 9.070951 9.366368 9.200267 28 C 8.689672 9.057729 9.053337 9.246464 9.153798 29 C 7.843647 8.196883 8.050565 8.119742 8.027956 30 C 6.538172 6.990916 6.941541 6.986774 6.796244 31 C 10.051275 10.348514 10.260605 10.456195 10.431040 32 H 5.705340 6.392948 7.101166 6.700065 5.841425 33 H 5.500775 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230362 7.850350 8.384989 8.760454 8.453165 39 H 9.249841 9.700192 9.989644 10.349469 10.190796 40 H 8.343199 8.616578 8.292768 8.270841 8.245857 41 H 5.999435 6.438403 6.245484 6.145783 5.942127 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883921 5.320165 6.782431 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177218 11.026461 9.779201 34 H 6.994299 8.272511 8.735488 8.028436 6.704175 35 H 8.162316 9.020974 8.932682 7.958647 6.975321 36 H 6.258315 7.315367 7.290565 6.190834 4.903151 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730523 9.738335 8.632245 7.368986 43 H 8.453555 9.654836 9.879108 8.944847 7.635908 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127845 5.620325 6.061153 0.000000 35 H 10.054876 8.139806 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730597 9.760254 5.052149 7.595451 38 H 4.580447 11.775508 11.294089 6.874539 8.503375 39 H 2.671845 14.059699 13.176108 9.046128 9.917073 40 H 2.673134 13.268596 11.201492 8.646746 8.143476 41 H 4.596565 10.791822 8.889459 6.311264 6.326841 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500079 6.336047 4.949236 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875027 10.707090 8.879310 43 H 3.185548 6.905731 8.517532 10.538166 9.360296 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982792 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988383671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000020 0.000016 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1947 16. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000138 -0.000000292 2 9 0.000000407 0.000001490 -0.000000250 3 9 0.000001110 -0.000000235 0.000000332 4 8 -0.000000493 -0.000000108 -0.000000107 5 1 -0.000000494 -0.000000128 -0.000000131 6 7 0.000000436 -0.000000517 0.000000253 7 7 -0.000000185 -0.000000387 0.000000021 8 7 0.000000152 -0.000000630 0.000000214 9 7 -0.000000145 -0.000000126 -0.000000061 10 7 -0.000000132 0.000000013 -0.000000027 11 6 0.000000007 -0.000000311 0.000000103 12 6 0.000000540 -0.000000654 0.000000294 13 6 0.000000078 -0.000000736 0.000000220 14 6 -0.000000035 -0.000000266 0.000000081 15 6 0.000000336 0.000000040 0.000000089 16 6 0.000000149 0.000000666 -0.000000130 17 6 0.000000546 0.000001076 -0.000000103 18 6 0.000001001 0.000000907 0.000000086 19 6 0.000001056 0.000000561 0.000000205 20 6 0.000000824 0.000000081 0.000000274 21 6 0.000000063 -0.000000259 0.000000074 22 6 -0.000000265 -0.000000056 -0.000000039 23 6 -0.000000912 0.000000167 -0.000000322 24 6 -0.000000500 0.000000074 -0.000000160 25 6 -0.000000434 0.000000044 -0.000000135 26 6 -0.000000808 0.000000170 -0.000000271 27 6 -0.000000718 0.000000209 -0.000000244 28 6 -0.000000282 0.000000038 -0.000000054 29 6 0.000000076 -0.000000140 0.000000085 30 6 0.000000014 -0.000000098 0.000000038 31 6 -0.000000175 -0.000000018 -0.000000138 32 1 -0.000000187 -0.000000149 -0.000000016 33 1 0.000000858 -0.000000830 0.000000471 34 1 -0.000000188 0.000000711 -0.000000232 35 1 0.000001239 0.000001194 0.000000042 36 1 0.000000318 -0.000000481 0.000000213 37 1 -0.000001240 0.000000309 -0.000000440 38 1 -0.000001146 0.000000284 -0.000000418 39 1 -0.000001001 0.000000275 -0.000000377 40 1 0.000000436 -0.000000238 0.000000180 41 1 0.000000291 -0.000000218 0.000000137 42 1 0.000000432 -0.000000854 0.000000346 43 1 -0.000000198 -0.000001006 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000021 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities 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= 2.27D-11 DEPred=-4.13D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.49416610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82329 0.17671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.717515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295344 7.292384 2 9 0 -1.137260 7.903294 3.757344 3 9 0 3.818454 9.714439 3.897120 4 8 0 3.133862 5.686785 4.876761 5 1 0 3.390446 5.429203 3.965274 6 7 0 5.357702 7.367968 0.980741 7 7 0 4.538675 5.974597 2.543786 8 7 0 5.011178 7.105345 3.122090 9 7 0 2.005103 7.550184 8.468287 10 7 0 -0.404181 9.354716 15.459118 11 6 0 4.766607 6.183696 1.261114 12 6 0 5.489158 7.921425 2.171406 13 6 0 4.924871 7.275094 4.562738 14 6 0 3.516370 7.001179 5.052423 15 6 0 2.372901 8.051388 4.906471 16 6 0 1.033186 7.531613 4.539910 17 6 0 0.076977 8.365158 4.097099 18 6 0 0.271857 9.797747 4.214310 19 6 0 1.548576 10.216223 4.189079 20 6 0 2.585776 9.405063 4.366251 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049629 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268663 6.512007 11.616530 27 6 0 -0.078748 7.037713 12.848046 28 6 0 0.241589 8.363920 13.153333 29 6 0 0.910800 9.151740 12.213440 30 6 0 1.253414 8.616113 10.983751 31 6 0 -0.115859 8.912709 14.429319 32 1 0 4.496761 5.456336 0.509057 33 1 0 5.909632 8.892034 2.388622 34 1 0 0.829909 6.474751 4.644885 35 1 0 -0.578241 10.415026 4.498066 36 1 0 3.615487 8.436270 6.690833 37 1 0 0.527475 4.685065 9.359732 38 1 0 0.014779 5.481113 11.398217 39 1 0 -0.597012 6.426372 13.577631 40 1 0 1.158812 10.179890 12.450655 41 1 0 1.771645 9.219637 10.249423 42 1 0 5.255223 8.280355 4.805181 43 1 0 5.586400 6.550798 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083829 4.047280 4.790700 4.066490 7 N 5.582215 6.116276 4.041862 2.738450 1.906964 8 N 5.633754 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673809 5.372877 4.200644 5.166707 10 N 9.355936 11.814209 12.314213 11.745541 12.724673 11 C 6.831497 6.636553 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138369 4.429028 18 C 5.633794 2.404866 3.561727 5.052714 5.373248 19 C 5.819263 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692864 4.943295 5.918781 25 C 3.990885 7.240330 7.745843 6.397006 7.375183 26 C 4.709671 8.104264 9.079971 7.369860 8.334249 27 C 6.083392 9.192961 10.122851 8.699842 9.670897 28 C 6.771022 9.507787 10.014757 9.167003 10.146344 29 C 6.299686 8.789694 8.827925 8.412774 9.382866 30 C 4.983863 7.644893 7.616173 7.029393 7.998895 31 C 8.201207 10.768158 11.271593 10.593330 11.572607 32 H 7.345232 6.948465 5.483658 4.581205 3.629064 33 H 7.405476 7.246357 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255877 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281451 6.152277 38 H 4.435974 8.097969 9.415702 7.231899 8.163729 39 H 6.781259 9.945411 11.136428 9.495870 10.454261 40 H 7.123350 9.275155 8.969577 9.025114 9.977520 41 H 4.914456 7.234748 6.692235 6.572836 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819151 3.322577 3.615662 10.989504 16 C 5.603204 4.324033 4.244565 4.046864 11.163281 17 C 6.212256 5.294743 5.184988 4.846559 11.415174 18 C 6.498124 5.967651 5.559059 5.113903 11.273820 19 C 5.737197 5.444178 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566401 4.539213 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071667 2.591397 29 C 12.211892 10.805458 10.181035 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829292 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892766 4.291819 4.494392 4.141984 11.258988 35 H 7.542649 7.051202 6.639948 5.535670 11.013592 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802878 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280693 10.550625 4.846733 3.489227 41 H 10.109251 8.807019 8.109481 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152065 2.772481 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761675 4.990705 3.821323 2.454547 18 C 6.479623 5.908830 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493243 3.867052 2.425010 20 C 4.977460 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681884 8.584750 8.372976 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984573 11.104841 8.841256 7.917958 7.532616 30 C 10.620210 9.802120 7.517136 6.550544 6.205280 31 C 14.306908 13.515003 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469878 4.173250 2.767722 2.221494 35 H 7.546484 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217592 11.002636 8.605297 7.405460 7.369520 39 H 13.435919 13.014555 10.605650 9.483116 9.308602 40 H 12.417391 11.380489 9.210878 8.390240 7.932166 41 H 9.948690 8.986636 6.786933 5.913918 5.502131 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161577 24 C 4.880499 5.632729 6.062406 6.221652 5.788343 25 C 6.132394 6.712384 6.954223 7.133688 6.846958 26 C 7.190455 7.746789 8.098701 8.398001 8.142809 27 C 8.396752 8.852425 9.070948 9.366366 9.200265 28 C 8.689673 9.057730 9.053337 9.246464 9.153798 29 C 7.843650 8.196887 8.050568 8.119744 8.027957 30 C 6.538175 6.990919 6.941545 6.986776 6.796245 31 C 10.051276 10.348515 10.260605 10.456195 10.431040 32 H 5.705339 6.392948 7.101167 6.700066 5.841425 33 H 5.500774 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620432 6.437494 7.258114 7.640157 7.172854 38 H 7.230358 7.850344 8.384983 8.760449 8.453163 39 H 9.249838 9.700188 9.989639 10.349465 10.190794 40 H 8.343204 8.616584 8.292774 8.270845 8.245858 41 H 5.999440 6.438409 6.245491 6.145788 5.942130 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965313 3.098461 4.346626 4.736676 6.078039 35 H 4.883920 5.320164 6.782430 6.368730 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177218 11.026460 9.779199 34 H 6.994298 8.272510 8.735489 8.028439 6.704179 35 H 8.162312 9.020970 8.932682 7.958651 6.975325 36 H 6.258315 7.315367 7.290564 6.190833 4.903149 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624808 9.730523 9.738335 8.632243 7.368985 43 H 8.453557 9.654837 9.879107 8.944845 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127846 5.620324 6.061152 0.000000 35 H 10.054877 8.139806 6.990119 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760254 5.052150 7.595449 38 H 4.580447 11.775508 11.294090 6.874536 8.503367 39 H 2.671844 14.059699 13.176109 9.046126 9.917067 40 H 2.673134 13.268596 11.201490 8.646750 8.143483 41 H 4.596565 10.791822 8.889457 6.311268 6.326850 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500078 6.336047 4.949236 4.294402 0.000000 41 H 4.083745 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875029 10.707091 8.879307 43 H 3.185548 6.905732 8.517536 10.538168 9.360293 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982788 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988421140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3326 3246. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3293 2678. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000818 0.000000155 -0.000000308 2 9 0.000000424 0.000001494 -0.000000241 3 9 0.000001200 -0.000000211 0.000000293 4 8 -0.000000497 -0.000000094 -0.000000098 5 1 -0.000000494 -0.000000135 -0.000000149 6 7 0.000000439 -0.000000542 0.000000232 7 7 -0.000000211 -0.000000378 -0.000000004 8 7 0.000000138 -0.000000669 0.000000256 9 7 -0.000000132 -0.000000150 -0.000000105 10 7 -0.000000145 0.000000020 -0.000000014 11 6 0.000000005 -0.000000288 0.000000121 12 6 0.000000564 -0.000000653 0.000000254 13 6 0.000000069 -0.000000740 0.000000242 14 6 -0.000000025 -0.000000264 0.000000112 15 6 0.000000344 -0.000000047 0.000000128 16 6 0.000000115 0.000000672 -0.000000151 17 6 0.000000563 0.000001147 -0.000000111 18 6 0.000000990 0.000000869 0.000000104 19 6 0.000000926 0.000000623 0.000000189 20 6 0.000000806 0.000000053 0.000000316 21 6 0.000000064 -0.000000278 0.000000067 22 6 -0.000000268 -0.000000027 -0.000000025 23 6 -0.000000923 0.000000149 -0.000000319 24 6 -0.000000483 0.000000100 -0.000000158 25 6 -0.000000433 0.000000044 -0.000000130 26 6 -0.000000767 0.000000145 -0.000000238 27 6 -0.000000662 0.000000230 -0.000000213 28 6 -0.000000288 0.000000050 -0.000000044 29 6 0.000000005 -0.000000143 0.000000087 30 6 -0.000000032 -0.000000065 0.000000029 31 6 -0.000000152 -0.000000045 -0.000000197 32 1 -0.000000189 -0.000000143 -0.000000013 33 1 0.000000873 -0.000000813 0.000000480 34 1 -0.000000182 0.000000717 -0.000000226 35 1 0.000001282 0.000001172 0.000000027 36 1 0.000000317 -0.000000485 0.000000205 37 1 -0.000001249 0.000000300 -0.000000433 38 1 -0.000001099 0.000000265 -0.000000402 39 1 -0.000000955 0.000000257 -0.000000365 40 1 0.000000392 -0.000000231 0.000000154 41 1 0.000000250 -0.000000207 0.000000117 42 1 0.000000436 -0.000000846 0.000000347 43 1 -0.000000196 -0.000001005 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000482 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 0.000000055 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.55D-13 DEPred=-1.72D-12 R= 2.65D-01 Trust test= 2.65D-01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.73554855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23803 0.76197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00000 0.00131 D92 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 D96 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 -0.00000 0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D103 3.14053 -0.00000 -0.00000 0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.335761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295344 7.292384 2 9 0 -1.137259 7.903297 3.757344 3 9 0 3.818455 9.714439 3.897121 4 8 0 3.133861 5.686785 4.876760 5 1 0 3.390445 5.429203 3.965273 6 7 0 5.357701 7.367968 0.980741 7 7 0 4.538673 5.974597 2.543785 8 7 0 5.011177 7.105344 3.122089 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404182 9.354717 15.459117 11 6 0 4.766606 6.183697 1.261113 12 6 0 5.489159 7.921424 2.171406 13 6 0 4.924871 7.275093 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372901 8.051388 4.906471 16 6 0 1.033187 7.531614 4.539910 17 6 0 0.076978 8.365160 4.097100 18 6 0 0.271859 9.797749 4.214311 19 6 0 1.548578 10.216224 4.189081 20 6 0 2.585777 9.405063 4.366252 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939204 7.351955 23 6 0 1.049629 5.495460 8.874054 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268667 6.512005 11.616531 27 6 0 -0.078745 7.037712 12.848047 28 6 0 0.241588 8.363920 13.153333 29 6 0 0.910795 9.151742 12.213438 30 6 0 1.253410 8.616114 10.983749 31 6 0 -0.115861 8.912709 14.429318 32 1 0 4.496759 5.456337 0.509056 33 1 0 5.909634 8.892032 2.388622 34 1 0 0.829909 6.474752 4.644885 35 1 0 -0.578240 10.415028 4.498067 36 1 0 3.615488 8.436269 6.690834 37 1 0 0.527475 4.685065 9.359732 38 1 0 0.014787 5.481110 11.398221 39 1 0 -0.597005 6.426369 13.577634 40 1 0 1.158804 10.179893 12.450652 41 1 0 1.771638 9.219639 10.249419 42 1 0 5.255224 8.280354 4.805181 43 1 0 5.586400 6.550796 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083828 4.047281 4.790701 4.066490 7 N 5.582214 6.116275 4.041862 2.738450 1.906964 8 N 5.633754 6.232459 2.971638 2.935217 2.479351 9 N 2.563262 5.673809 5.372877 4.200644 5.166707 10 N 9.355936 11.814208 12.314212 11.745542 12.724673 11 C 6.831497 6.636552 4.507069 3.998210 3.126590 12 C 6.899405 6.813585 2.997373 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713317 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063075 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692863 4.943295 5.918781 25 C 3.990885 7.240330 7.745842 6.397006 7.375183 26 C 4.709671 8.104267 9.079971 7.369860 8.334249 27 C 6.083392 9.192963 10.122851 8.699842 9.670897 28 C 6.771022 9.507786 10.014756 9.167003 10.146344 29 C 6.299686 8.789690 8.827924 8.412775 9.382866 30 C 4.983863 7.644890 7.616172 7.029394 7.998895 31 C 8.201207 10.768157 11.271592 10.593330 11.572607 32 H 7.345232 6.948464 5.483658 4.581205 3.629064 33 H 7.405476 7.246358 2.706464 4.916234 4.563259 34 H 3.021475 2.588092 4.470585 2.445987 2.848050 35 H 6.255877 2.677679 4.492537 6.023236 6.394746 36 H 3.736155 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671964 8.121900 5.281451 6.152277 38 H 4.435974 8.097975 9.415703 7.231899 8.163728 39 H 6.781259 9.945415 11.136428 9.495870 10.454261 40 H 7.123350 9.275149 8.969575 9.025115 9.977521 41 H 4.914456 7.234741 6.692233 6.572836 7.515214 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819151 3.322577 3.615662 10.989504 16 C 5.603204 4.324032 4.244565 4.046864 11.163280 17 C 6.212256 5.294743 5.184988 4.846558 11.415173 18 C 6.498124 5.967651 5.559059 5.113902 11.273818 19 C 5.737197 5.444177 4.775525 5.062390 11.470361 20 C 4.826490 4.347791 3.566401 4.539213 11.488866 21 C 5.803499 4.364696 3.775942 2.407842 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071667 2.591397 29 C 12.211892 10.805458 10.181036 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829292 31 C 14.601724 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892766 4.291819 4.494392 4.141985 11.258987 35 H 7.542649 7.051201 6.639947 5.535669 11.013590 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802877 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280693 10.550626 4.846733 3.489227 41 H 10.109251 8.807019 8.109482 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148379 5.061369 3.900197 2.590412 1.483027 17 C 5.898662 5.761675 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986512 4.493243 3.867052 2.425010 20 C 4.977460 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372976 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984573 11.104841 8.841257 7.917959 7.532615 30 C 10.620210 9.802120 7.517137 6.550544 6.205279 31 C 14.306908 13.515003 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199251 5.469878 4.173250 2.767722 2.221494 35 H 7.546483 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004034 5.731560 5.879562 38 H 11.217592 11.002636 8.605296 7.405460 7.369521 39 H 13.435919 13.014555 10.605649 9.483116 9.308603 40 H 12.417391 11.380490 9.210879 8.390240 7.932164 41 H 9.948690 8.986636 6.786935 5.913918 5.502129 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610251 3.885672 23 C 4.788632 5.656900 6.389665 6.669598 6.161577 24 C 4.880499 5.632729 6.062406 6.221651 5.788343 25 C 6.132393 6.712384 6.954222 7.133687 6.846957 26 C 7.190456 7.746792 8.098703 8.398002 8.142809 27 C 8.396754 8.852426 9.070949 9.366366 9.200265 28 C 8.689673 9.057729 9.053336 9.246463 9.153797 29 C 7.843648 8.196884 8.050564 8.119741 8.027955 30 C 6.538173 6.990916 6.941541 6.986773 6.796243 31 C 10.051275 10.348514 10.260604 10.456193 10.431039 32 H 5.705339 6.392947 7.101166 6.700065 5.841425 33 H 5.500774 6.100521 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088217 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701233 2.720763 37 H 5.620432 6.437495 7.258114 7.640157 7.172854 38 H 7.230361 7.850349 8.384987 8.760452 8.453164 39 H 9.249840 9.700191 9.989642 10.349467 10.190794 40 H 8.343200 8.616579 8.292768 8.270840 8.245855 41 H 5.999436 6.438404 6.245485 6.145783 5.942126 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787331 8.611690 9.788205 34 H 2.965313 3.098461 4.346626 4.736676 6.078039 35 H 4.883920 5.320164 6.782430 6.368730 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177218 11.026461 9.779200 34 H 6.994300 8.272511 8.735489 8.028437 6.704177 35 H 8.162314 9.020971 8.932680 7.958647 6.975321 36 H 6.258315 7.315367 7.290565 6.190833 4.903150 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624807 9.730523 9.738335 8.632245 7.368986 43 H 8.453556 9.654837 9.879108 8.944847 7.635908 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127846 5.620323 6.061153 0.000000 35 H 10.054875 8.139805 6.990120 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760255 5.052150 7.595450 38 H 4.580447 11.775508 11.294090 6.874539 8.503372 39 H 2.671844 14.059699 13.176108 9.046128 9.917070 40 H 2.673134 13.268595 11.201491 8.646747 8.143476 41 H 4.596565 10.791821 8.889458 6.311265 6.326842 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247660 0.000000 39 H 8.319424 4.699713 2.453090 0.000000 40 H 6.500079 6.336047 4.949236 4.294402 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875027 10.707090 8.879309 43 H 3.185548 6.905732 8.517533 10.538167 9.360296 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988495890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2104 372. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 0.000000147 -0.000000301 2 9 0.000000410 0.000001481 -0.000000247 3 9 0.000001015 -0.000000263 0.000000352 4 8 -0.000000487 -0.000000130 -0.000000117 5 1 -0.000000498 -0.000000120 -0.000000106 6 7 0.000000439 -0.000000492 0.000000281 7 7 -0.000000154 -0.000000416 0.000000021 8 7 0.000000149 -0.000000598 0.000000197 9 7 -0.000000133 -0.000000112 -0.000000049 10 7 -0.000000125 0.000000017 0.000000021 11 6 0.000000029 -0.000000341 0.000000111 12 6 0.000000504 -0.000000632 0.000000272 13 6 0.000000095 -0.000000709 0.000000227 14 6 -0.000000041 -0.000000312 0.000000054 15 6 0.000000362 0.000000133 0.000000094 16 6 0.000000133 0.000000671 -0.000000131 17 6 0.000000514 0.000001034 -0.000000087 18 6 0.000001003 0.000000913 0.000000046 19 6 0.000001187 0.000000485 0.000000211 20 6 0.000000837 0.000000151 0.000000233 21 6 0.000000053 -0.000000230 0.000000086 22 6 -0.000000276 -0.000000083 -0.000000037 23 6 -0.000000911 0.000000169 -0.000000327 24 6 -0.000000514 0.000000056 -0.000000160 25 6 -0.000000432 0.000000050 -0.000000153 26 6 -0.000000902 0.000000190 -0.000000276 27 6 -0.000000767 0.000000318 -0.000000239 28 6 -0.000000291 0.000000043 -0.000000017 29 6 0.000000108 -0.000000206 0.000000179 30 6 0.000000084 -0.000000099 0.000000085 31 6 -0.000000143 -0.000000074 -0.000000294 32 1 -0.000000179 -0.000000156 -0.000000017 33 1 0.000000840 -0.000000845 0.000000470 34 1 -0.000000186 0.000000690 -0.000000227 35 1 0.000001204 0.000001217 0.000000057 36 1 0.000000319 -0.000000480 0.000000214 37 1 -0.000001238 0.000000310 -0.000000440 38 1 -0.000001179 0.000000287 -0.000000439 39 1 -0.000001022 0.000000285 -0.000000409 40 1 0.000000469 -0.000000260 0.000000182 41 1 0.000000323 -0.000000227 0.000000143 42 1 0.000000423 -0.000000856 0.000000343 43 1 -0.000000195 -0.000001006 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000081 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.46D-11 DEPred=-4.34D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 8.59D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.10027285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37523 0.62477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.533516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295345 7.292383 2 9 0 -1.137260 7.903295 3.757342 3 9 0 3.818454 9.714439 3.897119 4 8 0 3.133861 5.686786 4.876761 5 1 0 3.390446 5.429203 3.965274 6 7 0 5.357703 7.367966 0.980741 7 7 0 4.538676 5.974596 2.543787 8 7 0 5.011178 7.105344 3.122090 9 7 0 2.005102 7.550184 8.468286 10 7 0 -0.404178 9.354714 15.459120 11 6 0 4.766609 6.183694 1.261115 12 6 0 5.489159 7.921424 2.171406 13 6 0 4.924871 7.275095 4.562739 14 6 0 3.516370 7.001179 5.052424 15 6 0 2.372901 8.051388 4.906470 16 6 0 1.033186 7.531613 4.539909 17 6 0 0.076977 8.365159 4.097098 18 6 0 0.271857 9.797748 4.214310 19 6 0 1.548576 10.216224 4.189079 20 6 0 2.585775 9.405064 4.366250 21 6 0 3.014537 7.630052 6.283712 22 6 0 2.263963 6.939206 7.351955 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314163 6.747658 9.348832 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268664 6.512006 11.616530 27 6 0 -0.078746 7.037712 12.848047 28 6 0 0.241590 8.363919 13.153334 29 6 0 0.910799 9.151740 12.213440 30 6 0 1.253413 8.616113 10.983751 31 6 0 -0.115857 8.912707 14.429320 32 1 0 4.496764 5.456334 0.509059 33 1 0 5.909632 8.892033 2.388622 34 1 0 0.829909 6.474751 4.644883 35 1 0 -0.578242 10.415026 4.498065 36 1 0 3.615486 8.436271 6.690833 37 1 0 0.527473 4.685066 9.359730 38 1 0 0.014782 5.481112 11.398218 39 1 0 -0.597008 6.426370 13.577633 40 1 0 1.158811 10.179890 12.450655 41 1 0 1.771642 9.219638 10.249422 42 1 0 5.255222 8.280356 4.805181 43 1 0 5.586400 6.550799 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163767 4.307097 0.981322 0.000000 6 N 7.591473 7.083829 4.047281 4.790700 4.066490 7 N 5.582214 6.116277 4.041863 2.738450 1.906964 8 N 5.633753 6.232460 2.971639 2.935216 2.479351 9 N 2.563262 5.673810 5.372877 4.200643 5.166706 10 N 9.355936 11.814213 12.314214 11.745541 12.724672 11 C 6.831496 6.636554 4.507070 3.998210 3.126589 12 C 6.899405 6.813585 2.997373 4.226107 3.719371 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336962 3.596613 2.815971 3.210453 17 C 4.713315 1.342805 3.982361 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052714 5.373249 19 C 5.819262 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060427 1.354730 3.792968 4.076242 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745843 6.397005 7.375183 26 C 4.709671 8.104267 9.079972 7.369860 8.334249 27 C 6.083392 9.192964 10.122852 8.699841 9.670896 28 C 6.771022 9.507789 10.014758 9.167003 10.146344 29 C 6.299686 8.789696 8.827926 8.412774 9.382866 30 C 4.983863 7.644894 7.616174 7.029393 7.998895 31 C 8.201207 10.768161 11.271594 10.593329 11.572607 32 H 7.345231 6.948467 5.483660 4.581205 3.629063 33 H 7.405476 7.246357 2.706463 4.916233 4.563258 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255875 2.677679 4.492537 6.023236 6.394746 36 H 3.736155 5.610528 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097972 9.415703 7.231899 8.163728 39 H 6.781259 9.945415 11.136429 9.495870 10.454261 40 H 7.123350 9.275156 8.969578 9.025114 9.977520 41 H 4.914456 7.234747 6.692235 6.572836 7.515214 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306693 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819152 3.322577 3.615662 10.989506 16 C 5.603204 4.324033 4.244565 4.046865 11.163283 17 C 6.212257 5.294745 5.184989 4.846559 11.415177 18 C 6.498125 5.967653 5.559060 5.113903 11.273822 19 C 5.737199 5.444180 4.775526 5.062391 11.470365 20 C 4.826491 4.347793 3.566402 4.539213 11.488869 21 C 5.803499 4.364696 3.775942 2.407842 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826924 27 C 13.057449 11.341453 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071668 2.591397 29 C 12.211893 10.805458 10.181035 4.217660 3.507820 30 C 10.884083 9.434170 8.843581 2.833514 4.829292 31 C 14.601724 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146983 3.227234 2.130130 7.349029 14.522954 34 H 5.892766 4.291819 4.494392 4.141986 11.258990 35 H 7.542651 7.051203 6.639948 5.535670 11.013595 36 H 6.064795 4.910205 4.056507 2.556917 9.689380 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955405 9.802877 4.102065 5.627721 39 H 13.965202 12.178879 11.884070 5.842890 3.486026 40 H 12.533816 11.280693 10.550625 4.846733 3.489227 41 H 10.109251 8.807019 8.109481 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111543 43 H 4.152065 2.772481 2.082459 5.053928 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061368 3.900197 2.590412 1.483027 17 C 5.898664 5.761675 4.990705 3.821323 2.454547 18 C 6.479625 5.908831 5.304312 4.364642 2.818376 19 C 5.932117 4.986512 4.493243 3.867052 2.425011 20 C 4.977462 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063996 4.791332 4.901584 24 C 8.811844 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984880 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909456 12.179307 9.844642 8.843415 8.523551 29 C 11.984573 11.104841 8.841255 7.917958 7.532617 30 C 10.620210 9.802120 7.517136 6.550544 6.205281 31 C 14.306908 13.515003 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422071 34 H 5.199251 5.469878 4.173250 2.767723 2.221494 35 H 7.546486 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002635 8.605296 7.405459 7.369520 39 H 13.435918 13.014554 10.605649 9.483115 9.308604 40 H 12.417391 11.380490 9.210878 8.390240 7.932166 41 H 9.948691 8.986636 6.786933 5.913918 5.502132 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636594 2.647859 22 C 3.126237 4.172570 4.688770 4.610251 3.885672 23 C 4.788631 5.656899 6.389664 6.669598 6.161577 24 C 4.880499 5.632730 6.062406 6.221651 5.788343 25 C 6.132395 6.712386 6.954223 7.133689 6.846958 26 C 7.190456 7.746792 8.098702 8.398002 8.142809 27 C 8.396755 8.852427 9.070950 9.366367 9.200266 28 C 8.689675 9.057732 9.053339 9.246465 9.153798 29 C 7.843652 8.196888 8.050569 8.119745 8.027958 30 C 6.538176 6.990920 6.941545 6.986776 6.796245 31 C 10.051278 10.348517 10.260607 10.456196 10.431041 32 H 5.705340 6.392949 7.101169 6.700068 5.841427 33 H 5.500773 6.100520 5.994828 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088217 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720762 37 H 5.620432 6.437494 7.258113 7.640157 7.172854 38 H 7.230360 7.850347 8.384985 8.760451 8.453164 39 H 9.249841 9.700191 9.989641 10.349467 10.190795 40 H 8.343205 8.616585 8.292775 8.270845 8.245859 41 H 5.999441 6.438409 6.245490 6.145787 5.942130 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483567 10.918473 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965313 3.098462 4.346626 4.736677 6.078041 35 H 4.883920 5.320163 6.782429 6.368730 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719518 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074265 12.194210 12.177218 11.026460 9.779200 34 H 6.994301 8.272513 8.735491 8.028441 6.704180 35 H 8.162313 9.020972 8.932684 7.958652 6.975326 36 H 6.258315 7.315367 7.290564 6.190833 4.903149 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624808 9.730523 9.738334 8.632244 7.368985 43 H 8.453555 9.654835 9.879106 8.944844 7.635905 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127848 5.620324 6.061152 0.000000 35 H 10.054879 8.139809 6.990119 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129430 37 H 6.632312 9.730597 9.760254 5.052150 7.595448 38 H 4.580447 11.775507 11.294090 6.874538 8.503370 39 H 2.671844 14.059698 13.176108 9.046129 9.917070 40 H 2.673134 13.268596 11.201491 8.646751 8.143484 41 H 4.596565 10.791822 8.889458 6.311269 6.326849 42 H 11.039584 5.196828 2.577239 4.782186 6.219360 43 H 11.231947 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319424 4.699712 2.453089 0.000000 40 H 6.500078 6.336047 4.949236 4.294402 0.000000 41 H 4.083746 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875028 10.707090 8.879307 43 H 3.185548 6.905732 8.517534 10.538166 9.360292 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982787 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988065741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2081 667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2684 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000851 0.000000102 -0.000000267 2 9 0.000000343 0.000001478 -0.000000276 3 9 0.000000877 -0.000000296 0.000000424 4 8 -0.000000486 -0.000000142 -0.000000127 5 1 -0.000000511 -0.000000115 -0.000000095 6 7 0.000000445 -0.000000463 0.000000273 7 7 -0.000000186 -0.000000352 0.000000064 8 7 0.000000181 -0.000000569 0.000000142 9 7 -0.000000176 -0.000000085 0.000000060 10 7 -0.000000116 -0.000000017 -0.000000131 11 6 -0.000000019 -0.000000346 0.000000061 12 6 0.000000544 -0.000000698 0.000000391 13 6 0.000000123 -0.000000709 0.000000201 14 6 -0.000000039 -0.000000321 0.000000004 15 6 0.000000342 0.000000265 0.000000051 16 6 0.000000241 0.000000632 -0.000000085 17 6 0.000000494 0.000000951 -0.000000081 18 6 0.000001007 0.000000985 0.000000020 19 6 0.000001409 0.000000396 0.000000263 20 6 0.000000846 0.000000181 0.000000144 21 6 0.000000073 -0.000000191 0.000000055 22 6 -0.000000276 -0.000000122 -0.000000064 23 6 -0.000000892 0.000000225 -0.000000299 24 6 -0.000000528 0.000000009 -0.000000160 25 6 -0.000000425 0.000000029 -0.000000152 26 6 -0.000000755 0.000000169 -0.000000325 27 6 -0.000000734 0.000000023 -0.000000297 28 6 -0.000000262 -0.000000007 -0.000000152 29 6 0.000000143 -0.000000034 -0.000000056 30 6 -0.000000004 -0.000000153 -0.000000020 31 6 -0.000000273 0.000000135 0.000000246 32 1 -0.000000194 -0.000000153 -0.000000027 33 1 0.000000843 -0.000000874 0.000000457 34 1 -0.000000201 0.000000691 -0.000000236 35 1 0.000001140 0.000001255 0.000000084 36 1 0.000000323 -0.000000487 0.000000225 37 1 -0.000001223 0.000000335 -0.000000461 38 1 -0.000001129 0.000000295 -0.000000397 39 1 -0.000001005 0.000000265 -0.000000335 40 1 0.000000419 -0.000000193 0.000000199 41 1 0.000000274 -0.000000206 0.000000144 42 1 0.000000417 -0.000000883 0.000000338 43 1 -0.000000199 -0.000001008 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000484 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 0.000000035 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities 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= -5.28D-11 DEPred=-5.53D-12 R= 9.53D+00 Trust test= 9.53D+00 RLast= 7.34D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.12194086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88548 0.11452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.039320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295343 7.292385 2 9 0 -1.137260 7.903296 3.757347 3 9 0 3.818455 9.714438 3.897120 4 8 0 3.133862 5.686785 4.876761 5 1 0 3.390444 5.429203 3.965273 6 7 0 5.357700 7.367969 0.980740 7 7 0 4.538671 5.974598 2.543784 8 7 0 5.011177 7.105345 3.122088 9 7 0 2.005104 7.550183 8.468287 10 7 0 -0.404186 9.354718 15.459115 11 6 0 4.766604 6.183698 1.261112 12 6 0 5.489159 7.921424 2.171405 13 6 0 4.924872 7.275093 4.562738 14 6 0 3.516371 7.001178 5.052423 15 6 0 2.372902 8.051387 4.906472 16 6 0 1.033187 7.531613 4.539912 17 6 0 0.076978 8.365159 4.097102 18 6 0 0.271859 9.797748 4.214312 19 6 0 1.548578 10.216223 4.189081 20 6 0 2.585777 9.405063 4.366252 21 6 0 3.014540 7.630051 6.283712 22 6 0 2.263966 6.939204 7.351956 23 6 0 1.049631 5.495459 8.874055 24 6 0 1.314166 6.747657 9.348833 25 6 0 0.937960 7.291314 10.666854 26 6 0 0.268665 6.512006 11.616530 27 6 0 -0.078748 7.037713 12.848046 28 6 0 0.241586 8.363921 13.153332 29 6 0 0.910796 9.151741 12.213438 30 6 0 1.253412 8.616113 10.983750 31 6 0 -0.115863 8.912710 14.429317 32 1 0 4.496756 5.456339 0.509055 33 1 0 5.909635 8.892032 2.388622 34 1 0 0.829909 6.474751 4.644887 35 1 0 -0.578240 10.415027 4.498069 36 1 0 3.615490 8.436268 6.690834 37 1 0 0.527478 4.685064 9.359733 38 1 0 0.014784 5.481112 11.398219 39 1 0 -0.597010 6.426371 13.577632 40 1 0 1.158806 10.179892 12.450652 41 1 0 1.771642 9.219638 10.249421 42 1 0 5.255224 8.280353 4.805180 43 1 0 5.586401 6.550796 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163765 4.307097 0.981322 0.000000 6 N 7.591474 7.083828 4.047280 4.790701 4.066491 7 N 5.582214 6.116273 4.041860 2.738450 1.906964 8 N 5.633753 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372877 4.200644 5.166707 10 N 9.355936 11.814204 12.314212 11.745542 12.724673 11 C 6.831497 6.636551 4.507067 3.998210 3.126590 12 C 6.899405 6.813586 2.997373 4.226108 3.719373 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713317 1.342805 3.982361 4.138369 4.429026 18 C 5.633796 2.404866 3.561727 5.052714 5.373247 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213670 6.692864 4.943295 5.918781 25 C 3.990885 7.240327 7.745842 6.397006 7.375183 26 C 4.709671 8.104262 9.079971 7.369860 8.334249 27 C 6.083392 9.192958 10.122851 8.699842 9.670897 28 C 6.771022 9.507782 10.014756 9.167003 10.146344 29 C 6.299686 8.789688 8.827924 8.412775 9.382866 30 C 4.983863 7.644888 7.616172 7.029394 7.998895 31 C 8.201207 10.768153 11.271593 10.593330 11.572607 32 H 7.345232 6.948462 5.483656 4.581205 3.629064 33 H 7.405476 7.246360 2.706465 4.916234 4.563259 34 H 3.021475 2.588092 4.470586 2.445987 2.848049 35 H 6.255878 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.097969 9.415702 7.231899 8.163728 39 H 6.781259 9.945409 11.136428 9.495870 10.454261 40 H 7.123350 9.275148 8.969576 9.025115 9.977521 41 H 4.914456 7.234742 6.692234 6.572836 7.515213 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819150 3.322577 3.615661 10.989503 16 C 5.603205 4.324031 4.244565 4.046863 11.163277 17 C 6.212256 5.294741 5.184988 4.846557 11.415170 18 C 6.498123 5.967649 5.559058 5.113902 11.273815 19 C 5.737196 5.444175 4.775524 5.062390 11.470360 20 C 4.826490 4.347790 3.566400 4.539213 11.488866 21 C 5.803499 4.364695 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746744 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506010 28 C 13.241546 11.693430 11.178500 5.071667 2.591397 29 C 12.211892 10.805458 10.181036 4.217660 3.507820 30 C 10.884083 9.434170 8.843582 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291818 4.494392 4.141983 11.258984 35 H 7.542649 7.051199 6.639947 5.535669 11.013587 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802878 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533815 11.280693 10.550626 4.846733 3.489227 41 H 10.109250 8.807019 8.109482 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772482 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744125 4.148318 2.689486 1.559411 0.000000 16 C 5.148379 5.061370 3.900197 2.590412 1.483027 17 C 5.898661 5.761676 4.990705 3.821323 2.454547 18 C 6.479621 5.908831 5.304312 4.364642 2.818376 19 C 5.932112 4.986511 4.493242 3.867052 2.425010 20 C 4.977458 3.930415 3.169660 2.667489 1.472953 21 C 5.512547 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063996 4.791332 4.901584 24 C 8.811845 8.385926 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294863 10.883493 8.486375 7.339917 7.198777 27 C 12.588241 12.073657 9.681884 8.584750 8.372975 28 C 12.909456 12.179308 9.844644 8.843416 8.523548 29 C 11.984573 11.104842 8.841257 7.917959 7.532614 30 C 10.620210 9.802120 7.517137 6.550544 6.205278 31 C 14.306908 13.515004 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199251 5.469880 4.173250 2.767722 2.221494 35 H 7.546482 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217592 11.002636 8.605297 7.405460 7.369519 39 H 13.435919 13.014555 10.605651 9.483116 9.308602 40 H 12.417390 11.380490 9.210880 8.390240 7.932163 41 H 9.948690 8.986636 6.786935 5.913918 5.502129 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161577 24 C 4.880497 5.632728 6.062406 6.221651 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190453 7.746788 8.098700 8.398000 8.142808 27 C 8.396751 8.852422 9.070946 9.366365 9.200264 28 C 8.689670 9.057726 9.053334 9.246461 9.153796 29 C 7.843647 8.196882 8.050564 8.119741 8.027955 30 C 6.538171 6.990915 6.941541 6.986773 6.796243 31 C 10.051273 10.348511 10.260602 10.456192 10.431038 32 H 5.705338 6.392945 7.101163 6.700063 5.841423 33 H 5.500776 6.100523 5.994830 4.900403 3.901570 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640157 7.172854 38 H 7.230358 7.850345 8.384984 8.760450 8.453163 39 H 9.249837 9.700186 9.989638 10.349464 10.190793 40 H 8.343199 8.616578 8.292768 8.270841 8.245856 41 H 5.999436 6.438404 6.245486 6.145784 5.942127 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483567 10.918473 33 H 5.014569 6.460582 8.787331 8.611690 9.788206 34 H 2.965312 3.098460 4.346625 4.736674 6.078037 35 H 4.883921 5.320165 6.782431 6.368730 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029627 6.067313 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411516 33 H 11.074266 12.194210 12.177219 11.026461 9.779200 34 H 6.994297 8.272508 8.735486 8.028435 6.704175 35 H 8.162311 9.020968 8.932678 7.958646 6.975321 36 H 6.258315 7.315368 7.290565 6.190834 4.903150 37 H 2.915105 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730524 9.738336 8.632245 7.368986 43 H 8.453558 9.654839 9.879110 8.944848 7.635908 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127843 5.620324 6.061154 0.000000 35 H 10.054872 8.139803 6.990121 4.186910 0.000000 36 H 8.604308 6.918887 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760255 5.052149 7.595450 38 H 4.580447 11.775508 11.294091 6.874535 8.503368 39 H 2.671845 14.059699 13.176109 9.046124 9.917066 40 H 2.673134 13.268595 11.201491 8.646746 8.143476 41 H 4.596565 10.791821 8.889458 6.311265 6.326844 42 H 11.039587 5.196828 2.577238 4.782186 6.219360 43 H 11.231952 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500079 6.336047 4.949236 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875029 10.707091 8.879309 43 H 3.185548 6.905732 8.517536 10.538170 9.360296 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989031498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3303 2653. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2161 417. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000853 0.000000129 -0.000000293 2 9 0.000000434 0.000001502 -0.000000250 3 9 0.000001014 -0.000000282 0.000000373 4 8 -0.000000494 -0.000000146 -0.000000121 5 1 -0.000000492 -0.000000116 -0.000000110 6 7 0.000000466 -0.000000489 0.000000285 7 7 -0.000000160 -0.000000419 0.000000036 8 7 0.000000161 -0.000000579 0.000000218 9 7 -0.000000140 -0.000000132 -0.000000024 10 7 -0.000000095 -0.000000027 -0.000000063 11 6 0.000000018 -0.000000345 0.000000092 12 6 0.000000479 -0.000000650 0.000000273 13 6 0.000000097 -0.000000724 0.000000192 14 6 -0.000000053 -0.000000280 0.000000079 15 6 0.000000351 0.000000152 0.000000033 16 6 0.000000159 0.000000643 -0.000000113 17 6 0.000000471 0.000001033 -0.000000133 18 6 0.000001029 0.000000924 0.000000095 19 6 0.000001120 0.000000514 0.000000212 20 6 0.000000884 0.000000131 0.000000236 21 6 0.000000076 -0.000000244 0.000000130 22 6 -0.000000264 -0.000000064 -0.000000058 23 6 -0.000000920 0.000000199 -0.000000320 24 6 -0.000000502 0.000000056 -0.000000155 25 6 -0.000000449 0.000000035 -0.000000139 26 6 -0.000000768 0.000000194 -0.000000319 27 6 -0.000000735 0.000000053 -0.000000282 28 6 -0.000000255 -0.000000017 -0.000000142 29 6 0.000000146 -0.000000054 -0.000000036 30 6 -0.000000011 -0.000000138 0.000000002 31 6 -0.000000265 0.000000116 0.000000120 32 1 -0.000000172 -0.000000158 -0.000000018 33 1 0.000000842 -0.000000837 0.000000465 34 1 -0.000000188 0.000000690 -0.000000238 35 1 0.000001207 0.000001212 0.000000047 36 1 0.000000312 -0.000000484 0.000000210 37 1 -0.000001236 0.000000318 -0.000000446 38 1 -0.000001140 0.000000294 -0.000000401 39 1 -0.000000999 0.000000275 -0.000000338 40 1 0.000000428 -0.000000212 0.000000208 41 1 0.000000275 -0.000000211 0.000000149 42 1 0.000000430 -0.000000853 0.000000350 43 1 -0.000000209 -0.000001009 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.50D-11 DEPred=-1.04D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.99003713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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-2.05060 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00001 -0.00001 -0.11765 D76 2.99893 -0.00000 0.00000 -0.00001 -0.00001 2.99892 D77 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0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.949878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295351 7.292378 2 9 0 -1.137262 7.903286 3.757328 3 9 0 3.818446 9.714442 3.897114 4 8 0 3.133863 5.686788 4.876763 5 1 0 3.390455 5.429203 3.965279 6 7 0 5.357709 7.367963 0.980747 7 7 0 4.538692 5.974591 2.543796 8 7 0 5.011182 7.105347 3.122096 9 7 0 2.005096 7.550188 8.468285 10 7 0 -0.404153 9.354705 15.459132 11 6 0 4.766626 6.183686 1.261124 12 6 0 5.489156 7.921427 2.171409 13 6 0 4.924869 7.275102 4.562743 14 6 0 3.516367 7.001183 5.052424 15 6 0 2.372895 8.051388 4.906465 16 6 0 1.033183 7.531609 4.539900 17 6 0 0.076973 8.365153 4.097087 18 6 0 0.271849 9.797742 4.214299 19 6 0 1.548567 10.216221 4.189071 20 6 0 2.585768 9.405064 4.366244 21 6 0 3.014529 7.630057 6.283709 22 6 0 2.263954 6.939210 7.351952 23 6 0 1.049616 5.495466 8.874049 24 6 0 1.314157 6.747661 9.348830 25 6 0 0.937956 7.291317 10.666854 26 6 0 0.268650 6.512011 11.616525 27 6 0 -0.078753 7.037715 12.848045 28 6 0 0.241600 8.363916 13.153340 29 6 0 0.910820 9.151733 12.213450 30 6 0 1.253428 8.616109 10.983758 31 6 0 -0.115839 8.912702 14.429330 32 1 0 4.496790 5.456320 0.509070 33 1 0 5.909619 8.892042 2.388622 34 1 0 0.829909 6.474747 4.644873 35 1 0 -0.578252 10.415018 4.498053 36 1 0 3.615474 8.436278 6.690831 37 1 0 0.527462 4.685072 9.359726 38 1 0 0.014754 5.481122 11.398207 39 1 0 -0.597024 6.426375 13.577627 40 1 0 1.158846 10.179879 12.450672 41 1 0 1.771665 9.219631 10.249433 42 1 0 5.255216 8.280365 4.805183 43 1 0 5.586398 6.550810 5.045179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967674 5.278150 0.000000 4 O 2.844515 4.940496 4.201233 0.000000 5 H 3.741707 5.163773 4.307099 0.981322 0.000000 6 N 7.591471 7.083828 4.047282 4.790697 4.066486 7 N 5.582216 6.116288 4.041870 2.738450 1.906964 8 N 5.633754 6.232463 2.971641 2.935216 2.479349 9 N 2.563262 5.673817 5.372880 4.200643 5.166707 10 N 9.355936 11.814241 12.314220 11.745540 12.724672 11 C 6.831496 6.636562 4.507075 3.998208 3.126588 12 C 6.899404 6.813581 2.997371 4.226104 3.719368 13 C 4.677095 6.147580 2.760002 2.414343 2.473608 14 C 3.359430 4.913993 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484207 2.965993 16 C 3.605581 2.336963 3.596612 2.815971 3.210457 17 C 4.713308 1.342804 3.982360 4.138370 4.429034 18 C 5.633786 2.404866 3.561727 5.052715 5.373254 19 C 5.819257 3.570679 2.342941 4.847870 5.134022 20 C 5.125002 4.060427 1.354730 3.792968 4.076244 21 C 2.870410 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063073 7.087740 4.512093 5.438744 24 C 2.544561 6.213679 6.692866 4.943295 5.918781 25 C 3.990885 7.240344 7.745846 6.397005 7.375183 26 C 4.709671 8.104271 9.079973 7.369860 8.334249 27 C 6.083392 9.192974 10.122855 8.699841 9.670897 28 C 6.771022 9.507811 10.014762 9.167002 10.146344 29 C 6.299686 8.789725 8.827931 8.412773 9.382865 30 C 4.983863 7.644920 7.616179 7.029392 7.998894 31 C 8.201207 10.768187 11.271599 10.593329 11.572607 32 H 7.345231 6.948479 5.483667 4.581204 3.629062 33 H 7.405474 7.246346 2.706455 4.916230 4.563254 34 H 3.021471 2.588092 4.470584 2.445987 2.848053 35 H 6.255866 2.677679 4.492537 6.023236 6.394751 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281451 6.152278 38 H 4.435974 8.097965 9.415703 7.231900 8.163729 39 H 6.781259 9.945420 11.136431 9.495870 10.454261 40 H 7.123351 9.275193 8.969585 9.025112 9.977519 41 H 4.914456 7.234781 6.692242 6.572834 7.515213 42 H 5.277487 6.488757 2.223842 3.351403 3.508832 43 H 4.675126 6.978206 3.801615 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149486 0.000000 10 N 15.708910 14.235969 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206049 14.606470 13 C 3.609249 2.432408 1.453180 4.884056 12.306686 14 C 4.483706 2.896939 2.443663 3.775374 11.367019 15 C 4.978699 3.819158 3.322578 3.615666 10.989515 16 C 5.603202 4.324041 4.244566 4.046871 11.163299 17 C 6.212257 5.294756 5.184991 4.846565 11.415199 18 C 6.498127 5.967665 5.559063 5.113907 11.273843 19 C 5.737202 5.444190 4.775529 5.062394 11.470380 20 C 4.826492 4.347801 3.566404 4.539216 11.488879 21 C 5.803499 4.364698 3.775943 2.407842 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870163 23 C 9.185321 7.243985 7.167335 2.302057 7.769845 24 C 9.314500 7.569924 7.250390 1.377245 6.861856 25 C 10.647101 8.982379 8.576079 2.457541 5.387464 26 C 11.821631 10.041737 9.746742 3.742255 4.826925 27 C 13.057448 11.341454 10.977527 4.877228 3.506011 28 C 13.241545 11.693429 11.178496 5.071667 2.591397 29 C 12.211891 10.805457 10.181031 4.217660 3.507821 30 C 10.884082 9.434169 8.843577 2.833514 4.829293 31 C 14.601724 13.098209 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208671 33 H 2.146982 3.227234 2.130130 7.349026 14.522948 34 H 5.892761 4.291824 4.494391 4.141994 11.259008 35 H 7.542653 7.051215 6.639951 5.535674 11.013620 36 H 6.064796 4.910207 4.056507 2.556915 9.689376 37 H 10.036757 8.013098 8.054161 3.344691 7.737968 38 H 11.858786 9.955407 9.802878 4.102065 5.627721 39 H 13.965201 12.178880 11.884070 5.842890 3.486026 40 H 12.533815 11.280691 10.550620 4.846733 3.489228 41 H 10.109250 8.807018 8.109476 2.452350 5.647424 42 H 3.933103 3.308152 2.067124 4.951238 12.111536 43 H 4.152066 2.772478 2.082459 5.053923 12.336895 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744130 4.148313 2.689486 1.559411 0.000000 16 C 5.148385 5.061363 3.900197 2.590412 1.483027 17 C 5.898672 5.761671 4.990706 3.821323 2.454547 18 C 6.479635 5.908828 5.304312 4.364641 2.818376 19 C 5.932126 4.986510 4.493243 3.867051 2.425010 20 C 4.977468 3.930412 3.169660 2.667489 1.472953 21 C 5.512549 4.808294 2.595595 1.470846 1.576711 22 C 6.628150 6.180996 3.869493 2.619200 2.688720 23 C 8.499791 8.397630 6.063996 4.791332 4.901585 24 C 8.811845 8.385924 6.018477 4.834574 4.749236 25 C 10.215347 9.658315 7.290809 6.184998 5.984885 26 C 11.294863 10.883490 8.486372 7.339917 7.198781 27 C 12.588241 12.073654 9.681880 8.584750 8.372981 28 C 12.909457 12.179304 9.844637 8.843414 8.523558 29 C 11.984574 11.104837 8.841247 7.917957 7.532627 30 C 10.620211 9.802116 7.517128 6.550543 6.205289 31 C 14.306909 13.515000 11.200000 10.235878 9.880315 32 H 1.080490 3.134472 4.463574 4.897948 5.530135 33 H 3.148472 1.079844 2.882886 4.049549 4.422063 34 H 5.199252 5.469871 4.173249 2.767723 2.221494 35 H 7.546496 6.960223 6.336213 5.359804 3.803001 36 H 5.990079 4.919445 2.755286 2.180298 2.208191 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217591 11.002635 8.605298 7.405460 7.369519 39 H 13.435918 13.014553 10.605648 9.483116 9.308606 40 H 12.417392 11.380485 9.210867 8.390238 7.932178 41 H 9.948691 8.986632 6.786923 5.913916 5.502143 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735093 4.062464 3.636592 2.647859 22 C 3.126239 4.172570 4.688769 4.610249 3.885672 23 C 4.788632 5.656898 6.389661 6.669595 6.161576 24 C 4.880505 5.632735 6.062409 6.221653 5.788345 25 C 6.132404 6.712395 6.954231 7.133694 6.846962 26 C 7.190460 7.746794 8.098703 8.398002 8.142811 27 C 8.396762 8.852435 9.070956 9.366371 9.200269 28 C 8.689689 9.057749 9.053354 9.246476 9.153806 29 C 7.843670 8.196912 8.050592 8.119761 8.027968 30 C 6.538192 6.990942 6.941566 6.986791 6.796255 31 C 10.051293 10.348538 10.260626 10.456210 10.431050 32 H 5.705347 6.392962 7.101183 6.700081 5.841436 33 H 5.500764 6.100510 5.994818 4.900392 3.901560 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377970 3.701231 2.720762 37 H 5.620432 6.437492 7.258110 7.640154 7.172853 38 H 7.230358 7.850341 8.384977 8.760445 8.453161 39 H 9.249845 9.700194 9.989643 10.349468 10.190796 40 H 8.343227 8.616615 8.292806 8.270868 8.245873 41 H 5.999462 6.438438 6.245519 6.145808 5.942143 42 H 4.296111 5.227121 5.242664 4.226865 2.929773 43 H 4.684981 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625476 5.704715 4.230319 32 H 6.345762 7.349119 9.047509 9.483569 10.918474 33 H 5.014565 6.460578 8.787327 8.611686 9.788201 34 H 2.965314 3.098465 4.346629 4.736685 6.078051 35 H 4.883918 5.320161 6.782425 6.368732 7.078877 36 H 1.084839 2.122475 4.471962 3.900313 4.928366 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206920 7.346845 43 H 3.051761 4.063335 6.029626 6.067307 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453832 3.719519 32 H 11.931773 13.254686 13.654242 12.787016 11.411519 33 H 11.074262 12.194206 12.177213 11.026454 9.779194 34 H 6.994307 8.272522 8.735506 8.028459 6.704197 35 H 8.162313 9.020978 8.932702 7.958680 6.975349 36 H 6.258314 7.315365 7.290561 6.190828 4.903144 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730520 9.738329 8.632235 7.368977 43 H 8.453552 9.654830 9.879094 8.944828 7.635891 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464220 4.163290 0.000000 34 H 10.127865 5.620327 6.061142 0.000000 35 H 10.054901 8.139824 6.990109 4.186910 0.000000 36 H 8.604304 6.918890 4.896920 3.974031 5.129428 37 H 6.632313 9.730596 9.760252 5.052153 7.595443 38 H 4.580447 11.775507 11.294088 6.874539 8.503359 39 H 2.671845 14.059699 13.176106 9.046135 9.917071 40 H 2.673135 13.268600 11.201483 8.646774 8.143522 41 H 4.596566 10.791825 8.889451 6.311290 6.326882 42 H 11.039578 5.196829 2.577239 4.782186 6.219359 43 H 11.231934 4.791810 3.555719 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500072 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875031 10.707090 8.879296 43 H 3.185546 6.905732 8.517536 10.538163 9.360272 41 42 43 41 H 0.000000 42 H 6.531248 0.000000 43 H 6.982769 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186508 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984763619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000009 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2150 1802. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000856 0.000000140 -0.000000260 2 9 0.000000268 0.000001446 -0.000000288 3 9 0.000000786 -0.000000287 0.000000444 4 8 -0.000000472 -0.000000134 -0.000000057 5 1 -0.000000519 -0.000000120 -0.000000127 6 7 0.000000420 -0.000000488 0.000000201 7 7 -0.000000172 -0.000000314 0.000000113 8 7 0.000000101 -0.000000610 0.000000040 9 7 -0.000000156 -0.000000051 0.000000053 10 7 -0.000000131 -0.000000004 -0.000000126 11 6 0.000000013 -0.000000290 0.000000047 12 6 0.000000593 -0.000000753 0.000000513 13 6 0.000000135 -0.000000724 0.000000254 14 6 0.000000004 -0.000000385 -0.000000030 15 6 0.000000264 0.000000304 0.000000139 16 6 0.000000278 0.000000598 -0.000000055 17 6 0.000000595 0.000001002 -0.000000066 18 6 0.000000985 0.000001002 -0.000000007 19 6 0.000001327 0.000000383 0.000000242 20 6 0.000001004 0.000000199 0.000000117 21 6 0.000000038 -0.000000180 -0.000000015 22 6 -0.000000250 -0.000000155 -0.000000101 23 6 -0.000000878 0.000000195 -0.000000279 24 6 -0.000000540 -0.000000026 -0.000000206 25 6 -0.000000415 0.000000049 -0.000000126 26 6 -0.000000809 0.000000180 -0.000000230 27 6 -0.000000677 0.000000285 -0.000000226 28 6 -0.000000278 0.000000027 -0.000000103 29 6 0.000000009 -0.000000177 0.000000162 30 6 0.000000003 -0.000000102 0.000000056 31 6 -0.000000159 -0.000000036 -0.000000113 32 1 -0.000000196 -0.000000143 -0.000000022 33 1 0.000000844 -0.000000864 0.000000435 34 1 -0.000000209 0.000000719 -0.000000230 35 1 0.000001158 0.000001260 0.000000087 36 1 0.000000321 -0.000000490 0.000000224 37 1 -0.000001232 0.000000324 -0.000000470 38 1 -0.000001127 0.000000272 -0.000000413 39 1 -0.000000981 0.000000277 -0.000000382 40 1 0.000000408 -0.000000238 0.000000163 41 1 0.000000276 -0.000000195 0.000000120 42 1 0.000000408 -0.000000897 0.000000328 43 1 -0.000000182 -0.000000997 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000485 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 0.000000041 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities 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= 1.86D-11 DEPred=-4.95D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.99117912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.467750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295345 7.292382 2 9 0 -1.137259 7.903309 3.757343 3 9 0 3.818462 9.714437 3.897122 4 8 0 3.133855 5.686785 4.876759 5 1 0 3.390437 5.429203 3.965272 6 7 0 5.357706 7.367964 0.980742 7 7 0 4.538670 5.974595 2.543784 8 7 0 5.011177 7.105340 3.122090 9 7 0 2.005102 7.550183 8.468287 10 7 0 -0.404183 9.354714 15.459118 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489163 7.921419 2.171408 13 6 0 4.924870 7.275088 4.562739 14 6 0 3.516368 7.001177 5.052423 15 6 0 2.372902 8.051390 4.906471 16 6 0 1.033186 7.531620 4.539910 17 6 0 0.076980 8.365169 4.097099 18 6 0 0.271865 9.797757 4.214310 19 6 0 1.548586 10.216228 4.189079 20 6 0 2.585782 9.405065 4.366252 21 6 0 3.014538 7.630050 6.283712 22 6 0 2.263962 6.939205 7.351955 23 6 0 1.049624 5.495461 8.874052 24 6 0 1.314163 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268688 6.511997 11.616540 27 6 0 -0.078723 7.037703 12.848057 28 6 0 0.241587 8.363918 13.153333 29 6 0 0.910773 9.151748 12.213429 30 6 0 1.253388 8.616120 10.983741 31 6 0 -0.115861 8.912708 14.429319 32 1 0 4.496757 5.456337 0.509054 33 1 0 5.909641 8.892025 2.388626 34 1 0 0.829905 6.474758 4.644885 35 1 0 -0.578231 10.415039 4.498065 36 1 0 3.615490 8.436266 6.690834 37 1 0 0.527467 4.685068 9.359728 38 1 0 0.014827 5.481096 11.398237 39 1 0 -0.596967 6.426355 13.577651 40 1 0 1.158766 10.179904 12.450637 41 1 0 1.771600 9.219651 10.249404 42 1 0 5.255225 8.280347 4.805182 43 1 0 5.586397 6.550789 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844513 4.940494 4.201233 0.000000 5 H 3.741704 5.163765 4.307097 0.981322 0.000000 6 N 7.591474 7.083831 4.047280 4.790702 4.066492 7 N 5.582214 6.116275 4.041861 2.738451 1.906966 8 N 5.633753 6.232460 2.971638 2.935217 2.479352 9 N 2.563262 5.673810 5.372877 4.200643 5.166706 10 N 9.355936 11.814209 12.314214 11.745541 12.724672 11 C 6.831498 6.636554 4.507068 3.998212 3.126592 12 C 6.899405 6.813588 2.997373 4.226108 3.719373 13 C 4.677091 6.147579 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713318 1.342805 3.982361 4.138369 4.429026 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819265 3.570680 2.342941 4.847870 5.134016 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875393 23 C 1.715764 6.063077 7.087739 4.512092 5.438743 24 C 2.544561 6.213674 6.692864 4.943294 5.918780 25 C 3.990885 7.240332 7.745843 6.397005 7.375182 26 C 4.709670 8.104284 9.079974 7.369858 8.334247 27 C 6.083391 9.192978 10.122854 8.699840 9.670895 28 C 6.771022 9.507787 10.014758 9.167002 10.146343 29 C 6.299686 8.789678 8.827924 8.412775 9.382866 30 C 4.983863 7.644876 7.616171 7.029394 7.998895 31 C 8.201207 10.768158 11.271594 10.593330 11.572606 32 H 7.345233 6.948466 5.483658 4.581207 3.629066 33 H 7.405475 7.246360 2.706465 4.916234 4.563260 34 H 3.021474 2.588092 4.470585 2.445987 2.848049 35 H 6.255880 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671965 8.121900 5.281449 6.152276 38 H 4.435974 8.098005 9.415707 7.231896 8.163725 39 H 6.781258 9.945439 11.136432 9.495868 10.454259 40 H 7.123350 9.275126 8.969574 9.025116 9.977522 41 H 4.914456 7.234713 6.692230 6.572838 7.515215 42 H 5.277482 6.488757 2.223842 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708912 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978702 3.819151 3.322577 3.615662 10.989504 16 C 5.603207 4.324033 4.244566 4.046864 11.163280 17 C 6.212258 5.294743 5.184989 4.846560 11.415174 18 C 6.498125 5.967650 5.559058 5.113905 11.273821 19 C 5.737197 5.444176 4.775524 5.062393 11.470365 20 C 4.826491 4.347790 3.566400 4.539214 11.488869 21 C 5.803500 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167334 2.302057 7.769844 24 C 9.314502 7.569924 7.250390 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041736 9.746740 3.742254 4.826925 27 C 13.057449 11.341453 10.977526 4.877228 3.506010 28 C 13.241547 11.693431 11.178499 5.071668 2.591397 29 C 12.211894 10.805460 10.181038 4.217660 3.507820 30 C 10.884084 9.434172 8.843584 2.833515 4.829292 31 C 14.601726 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522954 34 H 5.892770 4.291820 4.494393 4.141984 11.258986 35 H 7.542650 7.051201 6.639947 5.535672 11.013594 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955402 9.802872 4.102064 5.627721 39 H 13.965202 12.178878 11.884067 5.842889 3.486026 40 H 12.533818 11.280696 10.550630 4.846734 3.489227 41 H 10.109253 8.807023 8.109487 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152064 2.772482 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689487 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590412 1.483027 17 C 5.898664 5.761677 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932113 4.986512 4.493242 3.867052 2.425010 20 C 4.977460 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791331 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215348 9.658317 7.290813 6.184999 5.984880 26 C 11.294863 10.883490 8.486369 7.339916 7.198783 27 C 12.588241 12.073655 9.681879 8.584749 8.372981 28 C 12.909457 12.179308 9.844643 8.843416 8.523550 29 C 11.984574 11.104844 8.841261 7.917960 7.532612 30 C 10.620211 9.802122 7.517141 6.550546 6.205275 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897948 5.530130 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199254 5.469881 4.173250 2.767723 2.221494 35 H 7.546484 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263032 9.314738 7.004032 5.731559 5.879562 38 H 11.217591 11.002632 8.605287 7.405457 7.369529 39 H 13.435918 13.014552 10.605643 9.483114 9.308610 40 H 12.417393 11.380494 9.210887 8.390242 7.932158 41 H 9.948692 8.986641 6.786944 5.913921 5.502121 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788633 5.656902 6.389668 6.669601 6.161578 24 C 4.880499 5.632731 6.062410 6.221654 5.788345 25 C 6.132394 6.712386 6.954227 7.133691 6.846959 26 C 7.190465 7.746806 8.098719 8.398015 8.142816 27 C 8.396761 8.852439 9.070965 9.366378 9.200272 28 C 8.689673 9.057731 9.053339 9.246467 9.153799 29 C 7.843641 8.196874 8.050556 8.119736 8.027952 30 C 6.538164 6.990905 6.941531 6.986767 6.796239 31 C 10.051275 10.348515 10.260608 10.456197 10.431041 32 H 5.705341 6.392949 7.101166 6.700065 5.841425 33 H 5.500776 6.100523 5.994830 4.900403 3.901570 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437496 7.258117 7.640159 7.172855 38 H 7.230378 7.850374 8.385014 8.760471 8.453175 39 H 9.249852 9.700210 9.989664 10.349484 10.190804 40 H 8.343187 8.616561 8.292750 8.270829 8.245849 41 H 5.999419 6.438380 6.245461 6.145766 5.942117 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014568 6.460581 8.787330 8.611689 9.788205 34 H 2.965312 3.098460 4.346626 4.736676 6.078038 35 H 4.883921 5.320166 6.782435 6.368735 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346848 43 H 3.051762 4.063336 6.029625 6.067310 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654241 12.787014 11.411517 33 H 11.074262 12.194208 12.177218 11.026463 9.779202 34 H 6.994307 8.272517 8.735487 8.028429 6.704168 35 H 8.162334 9.020990 8.932685 7.958636 6.975308 36 H 6.258313 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624802 9.730519 9.738335 8.632249 7.368991 43 H 8.453547 9.654829 9.879107 8.944853 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127844 5.620327 6.061155 0.000000 35 H 10.054879 8.139806 6.990121 4.186910 0.000000 36 H 8.604309 6.918888 4.896921 3.974029 5.129432 37 H 6.632312 9.730599 9.760254 5.052149 7.595453 38 H 4.580447 11.775509 11.294085 6.874554 8.503405 39 H 2.671844 14.059700 13.176105 9.046138 9.917098 40 H 2.673134 13.268597 11.201495 8.646734 8.143453 41 H 4.596565 10.791823 8.889463 6.311249 6.326813 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247661 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949236 4.294403 0.000000 41 H 4.083754 4.785587 4.287525 4.948721 2.478523 42 H 2.503742 7.484759 8.875018 10.707084 8.879317 43 H 3.185548 6.905731 8.517518 10.538155 9.360307 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982806 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987657221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000012 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3216 1106. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000780 0.000000152 -0.000000339 2 9 0.000000546 0.000001551 -0.000000209 3 9 0.000001407 -0.000000182 0.000000234 4 8 -0.000000507 -0.000000022 -0.000000069 5 1 -0.000000435 -0.000000172 -0.000000230 6 7 0.000000385 -0.000000607 0.000000305 7 7 -0.000000175 -0.000000480 -0.000000100 8 7 0.000000130 -0.000000708 0.000000499 9 7 -0.000000121 -0.000000203 -0.000000154 10 7 -0.000000179 0.000000110 0.000000215 11 6 0.000000033 -0.000000272 0.000000116 12 6 0.000000557 -0.000000527 0.000000013 13 6 0.000000023 -0.000000735 0.000000217 14 6 -0.000000080 -0.000000209 0.000000148 15 6 0.000000365 -0.000000162 0.000000108 16 6 0.000000087 0.000000692 -0.000000184 17 6 0.000000545 0.000001143 -0.000000150 18 6 0.000001009 0.000000859 0.000000185 19 6 0.000000672 0.000000678 0.000000176 20 6 0.000000744 -0.000000048 0.000000398 21 6 0.000000042 -0.000000294 0.000000068 22 6 -0.000000292 0.000000010 0.000000041 23 6 -0.000000964 0.000000119 -0.000000343 24 6 -0.000000454 0.000000194 -0.000000110 25 6 -0.000000463 0.000000024 -0.000000141 26 6 -0.000000824 0.000000177 -0.000000273 27 6 -0.000000765 0.000000164 -0.000000296 28 6 -0.000000283 0.000000114 0.000000016 29 6 0.000000137 -0.000000182 0.000000035 30 6 0.000000035 -0.000000047 0.000000062 31 6 -0.000000115 -0.000000142 -0.000000409 32 1 -0.000000172 -0.000000146 0.000000014 33 1 0.000000873 -0.000000759 0.000000502 34 1 -0.000000179 0.000000739 -0.000000227 35 1 0.000001331 0.000001118 -0.000000015 36 1 0.000000314 -0.000000489 0.000000223 37 1 -0.000001257 0.000000293 -0.000000405 38 1 -0.000001188 0.000000309 -0.000000436 39 1 -0.000001042 0.000000283 -0.000000389 40 1 0.000000486 -0.000000257 0.000000201 41 1 0.000000324 -0.000000258 0.000000174 42 1 0.000000461 -0.000000821 0.000000354 43 1 -0.000000228 -0.000001008 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000097 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.18D-11 DEPred=-7.47D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.95572664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13202 0.86798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00000 0.00352 D91 0.00131 0.00000 -0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13819 D93 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000021 0.000004 NO Predicted change in Energy=-4.668197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295347 7.292382 2 9 0 -1.137262 7.903289 3.757339 3 9 0 3.818450 9.714440 3.897116 4 8 0 3.133862 5.686787 4.876762 5 1 0 3.390448 5.429203 3.965276 6 7 0 5.357706 7.367966 0.980743 7 7 0 4.538680 5.974596 2.543789 8 7 0 5.011179 7.105346 3.122092 9 7 0 2.005101 7.550186 8.468286 10 7 0 -0.404171 9.354712 15.459123 11 6 0 4.766614 6.183694 1.261117 12 6 0 5.489160 7.921425 2.171407 13 6 0 4.924870 7.275098 4.562740 14 6 0 3.516369 7.001181 5.052424 15 6 0 2.372898 8.051388 4.906469 16 6 0 1.033185 7.531611 4.539907 17 6 0 0.076975 8.365155 4.097095 18 6 0 0.271853 9.797744 4.214304 19 6 0 1.548571 10.216221 4.189074 20 6 0 2.585772 9.405063 4.366247 21 6 0 3.014535 7.630054 6.283711 22 6 0 2.263961 6.939207 7.351954 23 6 0 1.049626 5.495462 8.874053 24 6 0 1.314162 6.747659 9.348832 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268656 6.512009 11.616527 27 6 0 -0.078753 7.037714 12.848044 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910810 9.151737 12.213445 30 6 0 1.253422 8.616110 10.983755 31 6 0 -0.115852 8.912706 14.429323 32 1 0 4.496771 5.456332 0.509061 33 1 0 5.909631 8.892036 2.388623 34 1 0 0.829909 6.474749 4.644883 35 1 0 -0.578247 10.415022 4.498058 36 1 0 3.615483 8.436274 6.690832 37 1 0 0.527473 4.685067 9.359731 38 1 0 0.014765 5.481118 11.398211 39 1 0 -0.597022 6.426375 13.577627 40 1 0 1.158829 10.179884 12.450664 41 1 0 1.771658 9.219633 10.249429 42 1 0 5.255219 8.280360 4.805181 43 1 0 5.586400 6.550803 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163767 4.307097 0.981322 0.000000 6 N 7.591473 7.083831 4.047280 4.790700 4.066490 7 N 5.582215 6.116279 4.041863 2.738450 1.906965 8 N 5.633753 6.232461 2.971638 2.935217 2.479351 9 N 2.563262 5.673812 5.372879 4.200643 5.166706 10 N 9.355936 11.814221 12.314217 11.745541 12.724672 11 C 6.831497 6.636556 4.507069 3.998210 3.126590 12 C 6.899405 6.813587 2.997373 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210453 17 C 4.713313 1.342805 3.982360 4.138369 4.429028 18 C 5.633793 2.404867 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438743 24 C 2.544561 6.213675 6.692865 4.943295 5.918780 25 C 3.990885 7.240335 7.745845 6.397005 7.375183 26 C 4.709671 8.104264 9.079973 7.369860 8.334248 27 C 6.083392 9.192964 10.122853 8.699841 9.670896 28 C 6.771022 9.507796 10.014760 9.167002 10.146343 29 C 6.299686 8.789708 8.827929 8.412774 9.382865 30 C 4.983863 7.644906 7.616177 7.029393 7.998894 31 C 8.201207 10.768169 11.271597 10.593329 11.572606 32 H 7.345232 6.948469 5.483659 4.581205 3.629064 33 H 7.405475 7.246358 2.706463 4.916233 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848051 35 H 6.255875 2.677680 4.492537 6.023237 6.394747 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152276 38 H 4.435974 8.097963 9.415703 7.231899 8.163728 39 H 6.781259 9.945411 11.136430 9.495870 10.454261 40 H 7.123350 9.275173 8.969582 9.025113 9.977520 41 H 4.914456 7.234764 6.692240 6.572835 7.515213 42 H 5.277484 6.488757 2.223843 3.351403 3.508833 43 H 4.675122 6.978205 3.801615 2.605730 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708911 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609248 2.432409 1.453180 4.884057 12.306691 14 C 4.483708 2.896937 2.443663 3.775375 11.367020 15 C 4.978702 3.819153 3.322578 3.615663 10.989508 16 C 5.603206 4.324035 4.244566 4.046866 11.163286 17 C 6.212259 5.294746 5.184990 4.846562 11.415184 18 C 6.498126 5.967654 5.559060 5.113906 11.273830 19 C 5.737199 5.444180 4.775526 5.062393 11.470371 20 C 4.826491 4.347793 3.566401 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211893 10.805458 10.181034 4.217660 3.507820 30 C 10.884083 9.434169 8.843580 2.833514 4.829292 31 C 14.601725 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208670 33 H 2.146982 3.227234 2.130130 7.349029 14.522953 34 H 5.892768 4.291822 4.494393 4.141986 11.258993 35 H 7.542652 7.051205 6.639949 5.535673 11.013605 36 H 6.064795 4.910205 4.056507 2.556917 9.689379 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802878 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533816 11.280692 10.550623 4.846733 3.489227 41 H 10.109251 8.807018 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772481 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744128 4.148318 2.689486 1.559411 0.000000 16 C 5.148383 5.061370 3.900197 2.590412 1.483027 17 C 5.898666 5.761676 4.990705 3.821323 2.454547 18 C 6.479626 5.908832 5.304312 4.364642 2.818376 19 C 5.932117 4.986512 4.493242 3.867051 2.425010 20 C 4.977462 3.930415 3.169660 2.667489 1.472953 21 C 5.512549 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215348 9.658317 7.290812 6.184999 5.984881 26 C 11.294863 10.883492 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909457 12.179307 9.844641 8.843415 8.523553 29 C 11.984574 11.104840 8.841252 7.917958 7.532620 30 C 10.620210 9.802119 7.517132 6.550544 6.205284 31 C 14.306909 13.515003 11.200005 10.235878 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530131 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199254 5.469879 4.173250 2.767722 2.221494 35 H 7.546487 6.960226 6.336214 5.359805 3.803002 36 H 5.990078 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731559 5.879562 38 H 11.217592 11.002636 8.605298 7.405460 7.369518 39 H 13.435919 13.014555 10.605650 9.483116 9.308603 40 H 12.417392 11.380488 9.210873 8.390239 7.932171 41 H 9.948691 8.986635 6.786929 5.913917 5.502137 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610251 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161578 24 C 4.880500 5.632732 6.062409 6.221654 5.788345 25 C 6.132396 6.712389 6.954228 7.133692 6.846961 26 C 7.190454 7.746790 8.098702 8.398002 8.142810 27 C 8.396754 8.852427 9.070952 9.366369 9.200267 28 C 8.689678 9.057737 9.053346 9.246471 9.153802 29 C 7.843658 8.196898 8.050581 8.119754 8.027963 30 C 6.538182 6.990930 6.941557 6.986785 6.796250 31 C 10.051281 10.348524 10.260616 10.456203 10.431045 32 H 5.705343 6.392952 7.101170 6.700069 5.841428 33 H 5.500774 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640157 7.172854 38 H 7.230355 7.850340 8.384979 8.760447 8.453162 39 H 9.249838 9.700188 9.989640 10.349466 10.190794 40 H 8.343213 8.616599 8.292791 8.270858 8.245866 41 H 5.999450 6.438424 6.245508 6.145801 5.942138 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014568 6.460581 8.787330 8.611689 9.788205 34 H 2.965312 3.098461 4.346625 4.736677 6.078041 35 H 4.883921 5.320165 6.782431 6.368733 7.078874 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206920 7.346847 43 H 3.051761 4.063336 6.029626 6.067309 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074265 12.194209 12.177217 11.026459 9.779198 34 H 6.994298 8.272511 8.735493 8.028446 6.704185 35 H 8.162312 9.020974 8.932692 7.958667 6.975339 36 H 6.258315 7.315367 7.290564 6.190831 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624808 9.730523 9.738333 8.632240 7.368982 43 H 8.453556 9.654835 9.879102 8.944838 7.635899 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127851 5.620327 6.061152 0.000000 35 H 10.054889 8.139811 6.990119 4.186910 0.000000 36 H 8.604307 6.918889 4.896922 3.974029 5.129432 37 H 6.632313 9.730598 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294091 6.874532 8.503363 39 H 2.671844 14.059699 13.176109 9.046125 9.917068 40 H 2.673134 13.268598 11.201489 8.646758 8.143504 41 H 4.596565 10.791824 8.889456 6.311277 6.326869 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231943 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622502 2.247659 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500076 6.336047 4.949236 4.294402 0.000000 41 H 4.083743 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875030 10.707091 8.879303 43 H 3.185547 6.905731 8.517537 10.538167 9.360284 41 42 43 41 H 0.000000 42 H 6.531254 0.000000 43 H 6.982779 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986652209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000020 -0.000017 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000856 0.000000117 -0.000000261 2 9 0.000000415 0.000001506 -0.000000247 3 9 0.000000952 -0.000000308 0.000000396 4 8 -0.000000477 -0.000000157 -0.000000179 5 1 -0.000000510 -0.000000097 -0.000000058 6 7 0.000000472 -0.000000473 0.000000304 7 7 -0.000000211 -0.000000405 0.000000045 8 7 0.000000203 -0.000000540 0.000000207 9 7 -0.000000140 -0.000000081 -0.000000014 10 7 -0.000000152 0.000000035 0.000000031 11 6 -0.000000025 -0.000000348 0.000000062 12 6 0.000000520 -0.000000679 0.000000307 13 6 0.000000118 -0.000000714 0.000000169 14 6 -0.000000072 -0.000000295 0.000000048 15 6 0.000000362 0.000000236 -0.000000005 16 6 0.000000209 0.000000644 -0.000000090 17 6 0.000000441 0.000000945 -0.000000122 18 6 0.000001039 0.000000964 0.000000084 19 6 0.000001269 0.000000485 0.000000220 20 6 0.000000857 0.000000125 0.000000197 21 6 0.000000066 -0.000000228 0.000000142 22 6 -0.000000251 -0.000000092 -0.000000076 23 6 -0.000000908 0.000000190 -0.000000347 24 6 -0.000000514 0.000000003 -0.000000150 25 6 -0.000000432 0.000000035 -0.000000158 26 6 -0.000000791 0.000000149 -0.000000247 27 6 -0.000000696 0.000000258 -0.000000208 28 6 -0.000000303 0.000000032 -0.000000020 29 6 0.000000028 -0.000000142 0.000000117 30 6 -0.000000006 -0.000000066 0.000000033 31 6 -0.000000139 -0.000000061 -0.000000262 32 1 -0.000000193 -0.000000153 -0.000000021 33 1 0.000000847 -0.000000858 0.000000469 34 1 -0.000000199 0.000000690 -0.000000237 35 1 0.000001166 0.000001230 0.000000058 36 1 0.000000314 -0.000000487 0.000000221 37 1 -0.000001232 0.000000325 -0.000000443 38 1 -0.000001114 0.000000274 -0.000000409 39 1 -0.000000967 0.000000265 -0.000000379 40 1 0.000000413 -0.000000235 0.000000160 41 1 0.000000275 -0.000000210 0.000000120 42 1 0.000000428 -0.000000862 0.000000349 43 1 -0.000000208 -0.000001017 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000028 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities 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= -8.19D-12 DEPred=-4.67D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.44227638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77571 0.22429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.693268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295347 7.292382 2 9 0 -1.137260 7.903293 3.757338 3 9 0 3.818453 9.714439 3.897118 4 8 0 3.133861 5.686786 4.876761 5 1 0 3.390448 5.429203 3.965275 6 7 0 5.357704 7.367966 0.980743 7 7 0 4.538679 5.974595 2.543789 8 7 0 5.011179 7.105345 3.122092 9 7 0 2.005101 7.550185 8.468286 10 7 0 -0.404172 9.354713 15.459122 11 6 0 4.766613 6.183694 1.261116 12 6 0 5.489158 7.921425 2.171407 13 6 0 4.924870 7.275096 4.562740 14 6 0 3.516369 7.001180 5.052424 15 6 0 2.372899 8.051388 4.906469 16 6 0 1.033185 7.531612 4.539907 17 6 0 0.076976 8.365157 4.097095 18 6 0 0.271856 9.797747 4.214305 19 6 0 1.548575 10.216223 4.189075 20 6 0 2.585774 9.405063 4.366248 21 6 0 3.014535 7.630053 6.283711 22 6 0 2.263961 6.939207 7.351954 23 6 0 1.049624 5.495463 8.874052 24 6 0 1.314162 6.747659 9.348832 25 6 0 0.937958 7.291315 10.666854 26 6 0 0.268662 6.512007 11.616530 27 6 0 -0.078746 7.037712 12.848047 28 6 0 0.241592 8.363918 13.153336 29 6 0 0.910803 9.151739 12.213442 30 6 0 1.253415 8.616112 10.983752 31 6 0 -0.115853 8.912706 14.429323 32 1 0 4.496769 5.456332 0.509060 33 1 0 5.909629 8.892035 2.388623 34 1 0 0.829909 6.474750 4.644882 35 1 0 -0.578244 10.415025 4.498060 36 1 0 3.615484 8.436272 6.690833 37 1 0 0.527469 4.685068 9.359729 38 1 0 0.014778 5.481114 11.398217 39 1 0 -0.597010 6.426371 13.577633 40 1 0 1.158817 10.179888 12.450658 41 1 0 1.771646 9.219637 10.249424 42 1 0 5.255221 8.280357 4.805182 43 1 0 5.586399 6.550800 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741706 5.163768 4.307097 0.981322 0.000000 6 N 7.591473 7.083828 4.047280 4.790700 4.066490 7 N 5.582215 6.116279 4.041864 2.738450 1.906965 8 N 5.633754 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673813 5.372878 4.200644 5.166707 10 N 9.355936 11.814220 12.314216 11.745541 12.724672 11 C 6.831497 6.636555 4.507070 3.998210 3.126590 12 C 6.899405 6.813584 2.997372 4.226107 3.719371 13 C 4.677093 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210454 17 C 4.713313 1.342805 3.982361 4.138369 4.429029 18 C 5.633792 2.404866 3.561727 5.052714 5.373249 19 C 5.819261 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060428 1.354730 3.792968 4.076242 21 C 2.870411 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512093 5.438744 24 C 2.544561 6.213675 6.692865 4.943295 5.918781 25 C 3.990885 7.240335 7.745844 6.397005 7.375183 26 C 4.709671 8.104270 9.079973 7.369860 8.334249 27 C 6.083392 9.192968 10.122853 8.699842 9.670897 28 C 6.771022 9.507795 10.014759 9.167003 10.146344 29 C 6.299686 8.789703 8.827927 8.412774 9.382865 30 C 4.983863 7.644900 7.616175 7.029393 7.998895 31 C 8.201207 10.768168 11.271595 10.593330 11.572607 32 H 7.345232 6.948469 5.483660 4.581205 3.629064 33 H 7.405475 7.246354 2.706460 4.916233 4.563258 34 H 3.021472 2.588092 4.470585 2.445987 2.848051 35 H 6.255874 2.677679 4.492537 6.023237 6.394747 36 H 3.736156 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281451 6.152277 38 H 4.435974 8.097973 9.415703 7.231899 8.163728 39 H 6.781259 9.945418 11.136429 9.495870 10.454261 40 H 7.123350 9.275164 8.969579 9.025114 9.977520 41 H 4.914456 7.234754 6.692237 6.572836 7.515213 42 H 5.277485 6.488757 2.223842 3.351403 3.508832 43 H 4.675123 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708910 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432409 1.453180 4.884058 12.306691 14 C 4.483707 2.896937 2.443663 3.775375 11.367020 15 C 4.978700 3.819153 3.322577 3.615663 10.989507 16 C 5.603204 4.324035 4.244565 4.046867 11.163286 17 C 6.212256 5.294747 5.184989 4.846562 11.415183 18 C 6.498124 5.967654 5.559059 5.113906 11.273828 19 C 5.737197 5.444180 4.775525 5.062393 11.470370 20 C 4.826490 4.347794 3.566401 4.539215 11.488872 21 C 5.803499 4.364697 3.775942 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746743 3.742255 4.826925 27 C 13.057449 11.341454 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211892 10.805458 10.181034 4.217660 3.507820 30 C 10.884083 9.434170 8.843580 2.833514 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522952 34 H 5.892766 4.291821 4.494392 4.141987 11.258993 35 H 7.542650 7.051205 6.639948 5.535673 11.013603 36 H 6.064795 4.910206 4.056507 2.556917 9.689379 37 H 10.036759 8.013098 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802877 4.102065 5.627721 39 H 13.965202 12.178880 11.884070 5.842890 3.486026 40 H 12.533815 11.280693 10.550624 4.846733 3.489227 41 H 10.109251 8.807019 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772480 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744128 4.148316 2.689486 1.559411 0.000000 16 C 5.148382 5.061367 3.900197 2.590412 1.483027 17 C 5.898665 5.761674 4.990705 3.821323 2.454547 18 C 6.479626 5.908829 5.304312 4.364642 2.818376 19 C 5.932117 4.986510 4.493242 3.867051 2.425010 20 C 4.977462 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499792 8.397631 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290812 6.184999 5.984881 26 C 11.294863 10.883491 8.486373 7.339917 7.198779 27 C 12.588241 12.073655 9.681882 8.584750 8.372978 28 C 12.909456 12.179306 9.844641 8.843415 8.523553 29 C 11.984573 11.104840 8.841254 7.917958 7.532619 30 C 10.620210 9.802119 7.517134 6.550544 6.205282 31 C 14.306909 13.515002 11.200005 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049551 4.422069 34 H 5.199253 5.469877 4.173250 2.767722 2.221494 35 H 7.546487 6.960224 6.336214 5.359805 3.803002 36 H 5.990078 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217592 11.002635 8.605296 7.405460 7.369521 39 H 13.435919 13.014554 10.605649 9.483116 9.308604 40 H 12.417392 11.380489 9.210876 8.390239 7.932169 41 H 9.948691 8.986635 6.786931 5.913918 5.502134 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126238 4.172571 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161577 24 C 4.880501 5.632732 6.062409 6.221653 5.788345 25 C 6.132397 6.712389 6.954227 7.133691 6.846960 26 C 7.190458 7.746794 8.098705 8.398004 8.142811 27 C 8.396756 8.852430 9.070954 9.366370 9.200268 28 C 8.689678 9.057737 9.053344 9.246469 9.153801 29 C 7.843655 8.196894 8.050576 8.119750 8.027961 30 C 6.538179 6.990926 6.941551 6.986781 6.796248 31 C 10.051281 10.348523 10.260614 10.456201 10.431043 32 H 5.705342 6.392951 7.101170 6.700069 5.841428 33 H 5.500771 6.100518 5.994825 4.900398 3.901565 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620432 6.437494 7.258114 7.640157 7.172854 38 H 7.230361 7.850348 8.384986 8.760452 8.453164 39 H 9.249842 9.700193 9.989645 10.349470 10.190796 40 H 8.343209 8.616592 8.292783 8.270852 8.245862 41 H 5.999445 6.438415 6.245498 6.145793 5.942133 42 H 4.296112 5.227121 5.242665 4.226865 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098462 4.346626 4.736678 6.078042 35 H 4.883920 5.320165 6.782430 6.368733 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346847 43 H 3.051762 4.063336 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787014 11.411517 33 H 11.074264 12.194208 12.177216 11.026458 9.779198 34 H 6.994302 8.272514 8.735494 8.028444 6.704183 35 H 8.162317 9.020977 8.932691 7.958660 6.975333 36 H 6.258314 7.315367 7.290564 6.190832 4.903149 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624807 9.730522 9.738333 8.632241 7.368983 43 H 8.453554 9.654834 9.879103 8.944841 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127851 5.620326 6.061150 0.000000 35 H 10.054887 8.139810 6.990116 4.186910 0.000000 36 H 8.604306 6.918889 4.896921 3.974029 5.129431 37 H 6.632312 9.730598 9.760254 5.052150 7.595449 38 H 4.580447 11.775508 11.294089 6.874539 8.503371 39 H 2.671844 14.059699 13.176107 9.046130 9.917074 40 H 2.673134 13.268597 11.201488 8.646755 8.143494 41 H 4.596565 10.791823 8.889456 6.311272 6.326857 42 H 11.039583 5.196829 2.577238 4.782186 6.219360 43 H 11.231944 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247659 0.000000 39 H 8.319424 4.699712 2.453089 0.000000 40 H 6.500077 6.336047 4.949236 4.294402 0.000000 41 H 4.083744 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875028 10.707089 8.879305 43 H 3.185547 6.905732 8.517534 10.538165 9.360288 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.982784 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987242813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000006 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 0.000000126 -0.000000274 2 9 0.000000372 0.000001485 -0.000000261 3 9 0.000000974 -0.000000271 0.000000372 4 8 -0.000000481 -0.000000133 -0.000000122 5 1 -0.000000516 -0.000000133 -0.000000118 6 7 0.000000453 -0.000000500 0.000000242 7 7 -0.000000195 -0.000000344 0.000000053 8 7 0.000000170 -0.000000596 0.000000181 9 7 -0.000000162 -0.000000098 -0.000000001 10 7 -0.000000113 -0.000000020 -0.000000108 11 6 -0.000000001 -0.000000332 0.000000076 12 6 0.000000528 -0.000000693 0.000000365 13 6 0.000000098 -0.000000720 0.000000207 14 6 -0.000000046 -0.000000290 0.000000063 15 6 0.000000345 0.000000161 0.000000079 16 6 0.000000192 0.000000642 -0.000000094 17 6 0.000000519 0.000001002 -0.000000090 18 6 0.000001017 0.000000982 0.000000036 19 6 0.000001178 0.000000477 0.000000224 20 6 0.000000889 0.000000131 0.000000217 21 6 0.000000075 -0.000000226 0.000000059 22 6 -0.000000277 -0.000000089 -0.000000070 23 6 -0.000000899 0.000000201 -0.000000307 24 6 -0.000000526 0.000000035 -0.000000163 25 6 -0.000000432 0.000000035 -0.000000142 26 6 -0.000000790 0.000000176 -0.000000319 27 6 -0.000000744 0.000000082 -0.000000288 28 6 -0.000000263 0.000000002 -0.000000124 29 6 0.000000142 -0.000000067 -0.000000007 30 6 0.000000018 -0.000000141 0.000000004 31 6 -0.000000252 0.000000103 0.000000146 32 1 -0.000000190 -0.000000152 -0.000000023 33 1 0.000000859 -0.000000850 0.000000464 34 1 -0.000000194 0.000000703 -0.000000234 35 1 0.000001197 0.000001217 0.000000064 36 1 0.000000318 -0.000000484 0.000000220 37 1 -0.000001226 0.000000319 -0.000000448 38 1 -0.000001150 0.000000295 -0.000000412 39 1 -0.000001021 0.000000273 -0.000000354 40 1 0.000000442 -0.000000214 0.000000201 41 1 0.000000294 -0.000000215 0.000000148 42 1 0.000000425 -0.000000871 0.000000343 43 1 -0.000000198 -0.000001006 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000024 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities 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= 1.36D-12 DEPred=-2.69D-12 R=-5.07D-01 Trust test=-5.07D-01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.24115392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50022 0.49978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D93 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D102 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.500226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295346 7.292383 2 9 0 -1.137261 7.903291 3.757341 3 9 0 3.818451 9.714438 3.897115 4 8 0 3.133861 5.686786 4.876762 5 1 0 3.390446 5.429203 3.965275 6 7 0 5.357707 7.367967 0.980743 7 7 0 4.538676 5.974598 2.543787 8 7 0 5.011178 7.105346 3.122091 9 7 0 2.005101 7.550185 8.468286 10 7 0 -0.404174 9.354713 15.459122 11 6 0 4.766612 6.183696 1.261115 12 6 0 5.489161 7.921424 2.171407 13 6 0 4.924870 7.275096 4.562740 14 6 0 3.516369 7.001180 5.052423 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033185 7.531612 4.539909 17 6 0 0.076975 8.365156 4.097096 18 6 0 0.271854 9.797746 4.214305 19 6 0 1.548573 10.216222 4.189074 20 6 0 2.585774 9.405063 4.366247 21 6 0 3.014536 7.630054 6.283711 22 6 0 2.263962 6.939207 7.351955 23 6 0 1.049627 5.495462 8.874053 24 6 0 1.314163 6.747659 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268660 6.512008 11.616529 27 6 0 -0.078750 7.037713 12.848046 28 6 0 0.241591 8.363918 13.153335 29 6 0 0.910805 9.151738 12.213443 30 6 0 1.253418 8.616112 10.983754 31 6 0 -0.115855 8.912707 14.429322 32 1 0 4.496766 5.456335 0.509059 33 1 0 5.909636 8.892033 2.388624 34 1 0 0.829908 6.474750 4.644885 35 1 0 -0.578244 10.415024 4.498060 36 1 0 3.615484 8.436272 6.690833 37 1 0 0.527474 4.685067 9.359731 38 1 0 0.014773 5.481115 11.398215 39 1 0 -0.597015 6.426372 13.577630 40 1 0 1.158821 10.179887 12.450660 41 1 0 1.771650 9.219636 10.249426 42 1 0 5.255221 8.280358 4.805181 43 1 0 5.586399 6.550801 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083832 4.047279 4.790701 4.066491 7 N 5.582214 6.116276 4.041860 2.738450 1.906965 8 N 5.633753 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673811 5.372879 4.200644 5.166706 10 N 9.355936 11.814217 12.314218 11.745541 12.724672 11 C 6.831497 6.636555 4.507066 3.998211 3.126591 12 C 6.899405 6.813589 2.997372 4.226108 3.719373 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713314 1.342805 3.982360 4.138369 4.429027 18 C 5.633794 2.404867 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134016 20 C 5.125005 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438743 24 C 2.544561 6.213673 6.692866 4.943295 5.918780 25 C 3.990885 7.240333 7.745846 6.397005 7.375183 26 C 4.709671 8.104265 9.079974 7.369860 8.334248 27 C 6.083392 9.192964 10.122854 8.699841 9.670896 28 C 6.771022 9.507793 10.014761 9.167002 10.146344 29 C 6.299686 8.789702 8.827930 8.412774 9.382865 30 C 4.983863 7.644900 7.616177 7.029393 7.998895 31 C 8.201207 10.768165 11.271598 10.593330 11.572607 32 H 7.345232 6.948467 5.483656 4.581206 3.629065 33 H 7.405476 7.246361 2.706464 4.916235 4.563259 34 H 3.021472 2.588092 4.470585 2.445987 2.848050 35 H 6.255876 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152276 38 H 4.435974 8.097967 9.415704 7.231899 8.163728 39 H 6.781259 9.945413 11.136431 9.495870 10.454261 40 H 7.123350 9.275165 8.969582 9.025114 9.977520 41 H 4.914456 7.234756 6.692240 6.572836 7.515213 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633338 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819151 3.322577 3.615663 10.989507 16 C 5.603207 4.324033 4.244566 4.046865 11.163284 17 C 6.212260 5.294744 5.184989 4.846560 11.415181 18 C 6.498126 5.967651 5.559059 5.113905 11.273828 19 C 5.737198 5.444176 4.775525 5.062393 11.470370 20 C 4.826491 4.347790 3.566400 4.539215 11.488872 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041737 9.746743 3.742255 4.826925 27 C 13.057450 11.341454 10.977528 4.877228 3.506010 28 C 13.241547 11.693430 11.178498 5.071668 2.591397 29 C 12.211893 10.805458 10.181034 4.217660 3.507820 30 C 10.884084 9.434169 8.843580 2.833514 4.829292 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892770 4.291820 4.494393 4.141985 11.258991 35 H 7.542652 7.051202 6.639948 5.535673 11.013602 36 H 6.064795 4.910205 4.056506 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858789 9.955406 9.802878 4.102065 5.627721 39 H 13.965203 12.178880 11.884071 5.842890 3.486026 40 H 12.533816 11.280692 10.550624 4.846733 3.489227 41 H 10.109252 8.807018 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152064 2.772482 2.082459 5.053927 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590412 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479624 5.908833 5.304312 4.364642 2.818376 19 C 5.932114 4.986513 4.493242 3.867051 2.425010 20 C 4.977460 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215348 9.658318 7.290812 6.184999 5.984880 26 C 11.294864 10.883493 8.486374 7.339917 7.198778 27 C 12.588241 12.073656 9.681883 8.584750 8.372977 28 C 12.909457 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104841 8.841254 7.917958 7.532619 30 C 10.620210 9.802120 7.517134 6.550544 6.205282 31 C 14.306909 13.515004 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882885 4.049553 4.422074 34 H 5.199254 5.469881 4.173250 2.767722 2.221494 35 H 7.546485 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731559 5.879562 38 H 11.217592 11.002636 8.605297 7.405460 7.369519 39 H 13.435919 13.014555 10.605650 9.483116 9.308603 40 H 12.417392 11.380490 9.210876 8.390240 7.932169 41 H 9.948691 8.986636 6.786931 5.913918 5.502135 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880499 5.632731 6.062409 6.221654 5.788345 25 C 6.132395 6.712387 6.954227 7.133692 6.846961 26 C 7.190455 7.746791 8.098703 8.398003 8.142811 27 C 8.396754 8.852427 9.070952 9.366370 9.200268 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843655 8.196894 8.050577 8.119752 8.027962 30 C 6.538179 6.990926 6.941553 6.986783 6.796249 31 C 10.051279 10.348521 10.260613 10.456202 10.431044 32 H 5.705341 6.392949 7.101167 6.700065 5.841425 33 H 5.500777 6.100525 5.994831 4.900404 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640158 7.172855 38 H 7.230357 7.850343 8.384983 8.760450 8.453163 39 H 9.249839 9.700189 9.989642 10.349468 10.190796 40 H 8.343209 8.616593 8.292785 8.270854 8.245864 41 H 5.999445 6.438418 6.245501 6.145796 5.942135 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014569 6.460582 8.787331 8.611690 9.788206 34 H 2.965312 3.098460 4.346625 4.736676 6.078040 35 H 4.883921 5.320165 6.782431 6.368733 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206920 7.346847 43 H 3.051762 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074266 12.194210 12.177218 11.026460 9.779200 34 H 6.994298 8.272511 8.735491 8.028442 6.704181 35 H 8.162315 9.020975 8.932690 7.958662 6.975335 36 H 6.258315 7.315367 7.290564 6.190832 4.903149 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730522 9.738333 8.632241 7.368983 43 H 8.453555 9.654835 9.879104 8.944841 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127848 5.620327 6.061155 0.000000 35 H 10.054886 8.139807 6.990122 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760255 5.052149 7.595451 38 H 4.580447 11.775508 11.294091 6.874534 8.503368 39 H 2.671844 14.059699 13.176109 9.046126 9.917071 40 H 2.673134 13.268597 11.201490 8.646754 8.143496 41 H 4.596565 10.791823 8.889458 6.311272 6.326861 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231945 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453089 0.000000 40 H 6.500077 6.336047 4.949236 4.294403 0.000000 41 H 4.083744 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875029 10.707090 8.879305 43 H 3.185547 6.905731 8.517535 10.538167 9.360288 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982783 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987194325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2430 2265. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000864 0.000000116 -0.000000279 2 9 0.000000410 0.000001500 -0.000000257 3 9 0.000001006 -0.000000277 0.000000390 4 8 -0.000000493 -0.000000145 -0.000000137 5 1 -0.000000496 -0.000000110 -0.000000090 6 7 0.000000412 -0.000000468 0.000000283 7 7 -0.000000132 -0.000000440 0.000000041 8 7 0.000000189 -0.000000549 0.000000216 9 7 -0.000000140 -0.000000120 0.000000011 10 7 -0.000000112 -0.000000016 -0.000000089 11 6 0.000000009 -0.000000341 0.000000070 12 6 0.000000493 -0.000000669 0.000000295 13 6 0.000000099 -0.000000726 0.000000192 14 6 -0.000000059 -0.000000274 0.000000053 15 6 0.000000350 0.000000163 0.000000020 16 6 0.000000204 0.000000634 -0.000000094 17 6 0.000000461 0.000001011 -0.000000122 18 6 0.000001029 0.000000947 0.000000076 19 6 0.000001195 0.000000507 0.000000229 20 6 0.000000841 0.000000119 0.000000213 21 6 0.000000072 -0.000000238 0.000000113 22 6 -0.000000250 -0.000000077 -0.000000063 23 6 -0.000000913 0.000000209 -0.000000325 24 6 -0.000000507 0.000000039 -0.000000152 25 6 -0.000000434 0.000000029 -0.000000141 26 6 -0.000000753 0.000000175 -0.000000322 27 6 -0.000000725 0.000000036 -0.000000281 28 6 -0.000000260 -0.000000010 -0.000000146 29 6 0.000000133 -0.000000037 -0.000000050 30 6 -0.000000013 -0.000000139 -0.000000009 31 6 -0.000000265 0.000000121 0.000000172 32 1 -0.000000181 -0.000000156 -0.000000017 33 1 0.000000837 -0.000000843 0.000000467 34 1 -0.000000192 0.000000698 -0.000000240 35 1 0.000001193 0.000001217 0.000000058 36 1 0.000000311 -0.000000485 0.000000214 37 1 -0.000001237 0.000000327 -0.000000452 38 1 -0.000001125 0.000000293 -0.000000395 39 1 -0.000000994 0.000000266 -0.000000332 40 1 0.000000413 -0.000000202 0.000000198 41 1 0.000000264 -0.000000207 0.000000140 42 1 0.000000428 -0.000000865 0.000000347 43 1 -0.000000205 -0.000001016 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000481 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 0.000000030 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities 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= -1.23D-11 DEPred=-1.50D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.45578390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 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2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.202713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683741 5.295346 7.292377 2 9 0 -1.137253 7.903326 3.757338 3 9 0 3.818474 9.714437 3.897135 4 8 0 3.133850 5.686784 4.876757 5 1 0 3.390438 5.429200 3.965272 6 7 0 5.357693 7.367963 0.980741 7 7 0 4.538677 5.974585 2.543786 8 7 0 5.011176 7.105335 3.122090 9 7 0 2.005105 7.550180 8.468288 10 7 0 -0.404187 9.354715 15.459116 11 6 0 4.766605 6.183688 1.261114 12 6 0 5.489150 7.921418 2.171406 13 6 0 4.924872 7.275081 4.562739 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051391 4.906472 16 6 0 1.033189 7.531627 4.539908 17 6 0 0.076987 8.365181 4.097097 18 6 0 0.271877 9.797768 4.214313 19 6 0 1.548599 10.216236 4.189086 20 6 0 2.585792 9.405067 4.366258 21 6 0 3.014540 7.630047 6.283713 22 6 0 2.263961 6.939202 7.351954 23 6 0 1.049614 5.495463 8.874049 24 6 0 1.314161 6.747656 9.348831 25 6 0 0.937958 7.291312 10.666854 26 6 0 0.268713 6.511987 11.616551 27 6 0 -0.078699 7.037694 12.848067 28 6 0 0.241585 8.363918 13.153332 29 6 0 0.910747 9.151755 12.213418 30 6 0 1.253364 8.616127 10.983730 31 6 0 -0.115864 8.912708 14.429318 32 1 0 4.496760 5.456329 0.509056 33 1 0 5.909620 8.892029 2.388624 34 1 0 0.829904 6.474766 4.644879 35 1 0 -0.578218 10.415052 4.498068 36 1 0 3.615493 8.436261 6.690837 37 1 0 0.527450 4.685072 9.359722 38 1 0 0.014874 5.481078 11.398258 39 1 0 -0.596923 6.426339 13.577670 40 1 0 1.158720 10.179919 12.450616 41 1 0 1.771556 9.219664 10.249385 42 1 0 5.255231 8.280338 4.805185 43 1 0 5.586395 6.550778 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967673 5.278153 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163770 4.307100 0.981321 0.000000 6 N 7.591470 7.083815 4.047281 4.790697 4.066487 7 N 5.582217 6.116284 4.041873 2.738452 1.906966 8 N 5.633754 6.232457 2.971641 2.935216 2.479350 9 N 2.563262 5.673814 5.372872 4.200643 5.166706 10 N 9.355936 11.814208 12.314206 11.745542 12.724673 11 C 6.831497 6.636553 4.507078 3.998209 3.126589 12 C 6.899401 6.813570 2.997368 4.226103 3.719368 13 C 4.677093 6.147579 2.760001 2.414343 2.473607 14 C 3.359430 4.913992 2.964415 1.380145 1.915427 15 C 3.709889 3.696438 2.423664 2.484208 2.965993 16 C 3.605587 2.336963 3.596614 2.815971 3.210456 17 C 4.713317 1.342805 3.982362 4.138368 4.429031 18 C 5.633795 2.404866 3.561727 5.052714 5.373251 19 C 5.819265 3.570680 2.342941 4.847871 5.134021 20 C 5.125005 4.060428 1.354730 3.792968 4.076244 21 C 2.870411 4.867714 3.269059 2.402089 3.218726 22 C 1.744267 5.041731 4.696192 2.907209 3.875394 23 C 1.715764 6.063078 7.087736 4.512093 5.438744 24 C 2.544561 6.213678 6.692860 4.943295 5.918780 25 C 3.990885 7.240336 7.745838 6.397005 7.375183 26 C 4.709671 8.104307 9.079972 7.369858 8.334247 27 C 6.083392 9.192997 10.122851 8.699840 9.670895 28 C 6.771022 9.507788 10.014750 9.167003 10.146344 29 C 6.299686 8.789662 8.827913 8.412776 9.382867 30 C 4.983863 7.644859 7.616161 7.029395 7.998896 31 C 8.201207 10.768158 11.271587 10.593330 11.572607 32 H 7.345232 6.948470 5.483670 4.581205 3.629065 33 H 7.405470 7.246332 2.706446 4.916228 4.563253 34 H 3.021476 2.588092 4.470586 2.445987 2.848053 35 H 6.255878 2.677679 4.492537 6.023236 6.394749 36 H 3.736156 5.610528 3.078913 3.329037 4.064698 37 H 2.446090 6.671964 8.121897 5.281451 6.152278 38 H 4.435974 8.098045 9.415707 7.231895 8.163725 39 H 6.781259 9.945469 11.136430 9.495867 10.454259 40 H 7.123350 9.275098 8.969560 9.025117 9.977523 41 H 4.914456 7.234680 6.692216 6.572840 7.515216 42 H 5.277485 6.488757 2.223840 3.351403 3.508831 43 H 4.675123 6.978205 3.801613 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633341 6.149486 0.000000 10 N 15.708908 14.235973 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206046 14.606471 13 C 3.609248 2.432408 1.453180 4.884058 12.306696 14 C 4.483704 2.896940 2.443662 3.775375 11.367021 15 C 4.978693 3.819158 3.322576 3.615663 10.989504 16 C 5.603194 4.324040 4.244563 4.046867 11.163280 17 C 6.212244 5.294752 5.184986 4.846563 11.415173 18 C 6.498112 5.967660 5.559056 5.113906 11.273817 19 C 5.737188 5.444187 4.775524 5.062393 11.470361 20 C 4.826485 4.347801 3.566401 4.539213 11.488865 21 C 5.803496 4.364699 3.775942 2.407842 9.942344 22 C 7.095588 5.405858 5.046439 1.298653 8.870163 23 C 9.185320 7.243987 7.167335 2.302057 7.769844 24 C 9.314497 7.569926 7.250390 1.377245 6.861856 25 C 10.647099 8.982381 8.576080 2.457541 5.387464 26 C 11.821627 10.041736 9.746737 3.742254 4.826925 27 C 13.057445 11.341454 10.977524 4.877227 3.506010 28 C 13.241543 11.693433 11.178499 5.071668 2.591397 29 C 12.211890 10.805464 10.181041 4.217661 3.507820 30 C 10.884081 9.434176 8.843587 2.833515 4.829293 31 C 14.601722 13.098213 12.546176 6.472161 1.157145 32 H 2.148962 2.100113 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130129 7.349021 14.522948 34 H 5.892756 4.291825 4.494390 4.141988 11.258988 35 H 7.542637 7.051211 6.639945 5.535674 11.013590 36 H 6.064793 4.910208 4.056507 2.556917 9.689381 37 H 10.036756 8.013100 8.054162 3.344691 7.737966 38 H 11.858782 9.955401 9.802867 4.102063 5.627721 39 H 13.965197 12.178878 11.884063 5.842889 3.486026 40 H 12.533814 11.280701 10.550634 4.846734 3.489228 41 H 10.109250 8.807029 8.109492 2.452352 5.647424 42 H 3.933103 3.308152 2.067124 4.951240 12.111546 43 H 4.152066 2.772475 2.082459 5.053930 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744127 4.148307 2.689486 1.559411 0.000000 16 C 5.148381 5.061356 3.900196 2.590412 1.483026 17 C 5.898663 5.761660 4.990704 3.821323 2.454546 18 C 6.479625 5.908815 5.304311 4.364641 2.818375 19 C 5.932118 4.986498 4.493243 3.867052 2.425011 20 C 4.977464 3.930404 3.169660 2.667489 1.472953 21 C 5.512548 4.808291 2.595596 1.470846 1.576711 22 C 6.628150 6.180993 3.869494 2.619200 2.688720 23 C 8.499791 8.397628 6.063996 4.791332 4.901585 24 C 8.811844 8.385921 6.018478 4.834574 4.749234 25 C 10.215347 9.658313 7.290813 6.184999 5.984881 26 C 11.294862 10.883484 8.486365 7.339915 7.198789 27 C 12.588240 12.073649 9.681876 8.584749 8.372985 28 C 12.909457 12.179304 9.844644 8.843416 8.523550 29 C 11.984574 11.104841 8.841266 7.917961 7.532607 30 C 10.620211 9.802120 7.517147 6.550547 6.205269 31 C 14.306909 13.515000 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897949 5.530133 33 H 3.148472 1.079844 2.882886 4.049545 4.422055 34 H 5.199250 5.469867 4.173249 2.767722 2.221494 35 H 7.546486 6.960210 6.336213 5.359805 3.803001 36 H 5.990078 4.919441 2.755287 2.180298 2.208190 37 H 9.263031 9.314735 7.004035 5.731560 5.879562 38 H 11.217589 11.002625 8.605279 7.405455 7.369539 39 H 13.435917 13.014545 10.605638 9.483113 9.308617 40 H 12.417393 11.380492 9.210895 8.390243 7.932149 41 H 9.948693 8.986639 6.786954 5.913923 5.502109 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889199 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366540 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735094 4.062466 3.636595 2.647859 22 C 3.126239 4.172572 4.688772 4.610253 3.885672 23 C 4.788634 5.656903 6.389667 6.669600 6.161577 24 C 4.880502 5.632734 6.062410 6.221655 5.788343 25 C 6.132397 6.712389 6.954227 7.133691 6.846957 26 C 7.190478 7.746823 8.098735 8.398025 8.142820 27 C 8.396772 8.852453 9.070977 9.366386 9.200275 28 C 8.689674 9.057731 9.053337 9.246463 9.153795 29 C 7.843632 8.196860 8.050538 8.119721 8.027942 30 C 6.538154 6.990890 6.941512 6.986752 6.796229 31 C 10.051276 10.348515 10.260604 10.456193 10.431037 32 H 5.705344 6.392953 7.101173 6.700074 5.841433 33 H 5.500754 6.100497 5.994802 4.900377 3.901548 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701233 2.720761 37 H 5.620432 6.437494 7.258114 7.640157 7.172852 38 H 7.230400 7.850404 8.385042 8.760491 8.453185 39 H 9.249869 9.700233 9.989685 10.349498 10.190810 40 H 8.343172 8.616536 8.292721 8.270805 8.245834 41 H 5.999399 6.438350 6.245425 6.145738 5.942099 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796068 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345762 7.349120 9.047510 9.483569 10.918475 33 H 5.014560 6.460574 8.787324 8.611682 9.788197 34 H 2.965313 3.098463 4.346629 4.736680 6.078043 35 H 4.883921 5.320167 6.782433 6.368736 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035149 2.670400 2.141894 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051763 4.063338 6.029628 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654241 12.787015 11.411518 33 H 11.074253 12.194199 12.177211 11.026457 9.779197 34 H 6.994322 8.272529 8.735490 8.028423 6.704161 35 H 8.162353 9.021006 8.932683 7.958615 6.975287 36 H 6.258309 7.315363 7.290565 6.190839 4.903156 37 H 2.915106 4.250976 5.292174 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730515 9.738336 8.632254 7.368997 43 H 8.453540 9.654824 9.879110 8.944864 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127847 5.620327 6.061135 0.000000 35 H 10.054876 8.139813 6.990093 4.186910 0.000000 36 H 8.604308 6.918890 4.896915 3.974029 5.129431 37 H 6.632312 9.730598 9.760249 5.052151 7.595449 38 H 4.580448 11.775510 11.294075 6.874578 8.503439 39 H 2.671845 14.059701 13.176095 9.046156 9.917124 40 H 2.673134 13.268597 11.201491 8.646722 8.143418 41 H 4.596565 10.791823 8.889459 6.311233 6.326771 42 H 11.039587 5.196829 2.577239 4.782186 6.219361 43 H 11.231953 4.791808 3.555721 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622490 2.247663 0.000000 39 H 8.319417 4.699714 2.453090 0.000000 40 H 6.500088 6.336045 4.949237 4.294403 0.000000 41 H 4.083760 4.785585 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875010 10.707077 8.879326 43 H 3.185550 6.905735 8.517504 10.538146 9.360323 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982825 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988887284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000044 0.000035 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000732 0.000000184 -0.000000317 2 9 0.000000428 0.000001524 -0.000000234 3 9 0.000001189 -0.000000197 0.000000260 4 8 -0.000000502 0.000000003 0.000000084 5 1 -0.000000462 -0.000000253 -0.000000382 6 7 0.000000386 -0.000000650 0.000000327 7 7 -0.000000242 -0.000000341 0.000000048 8 7 0.000000155 -0.000000738 0.000000308 9 7 -0.000000147 -0.000000129 -0.000000078 10 7 -0.000000170 0.000000088 0.000000084 11 6 0.000000088 -0.000000170 -0.000000044 12 6 0.000000577 -0.000000615 0.000000184 13 6 0.000000062 -0.000000683 0.000000263 14 6 -0.000000073 -0.000000363 0.000000194 15 6 0.000000343 0.000000032 0.000000306 16 6 0.000000162 0.000000589 -0.000000153 17 6 0.000000592 0.000001071 -0.000000107 18 6 0.000001032 0.000001087 0.000000041 19 6 0.000000805 0.000000358 0.000000282 20 6 0.000000853 0.000000156 0.000000255 21 6 0.000000095 -0.000000179 -0.000000119 22 6 -0.000000394 -0.000000061 -0.000000026 23 6 -0.000000975 0.000000132 -0.000000268 24 6 -0.000000475 0.000000097 -0.000000196 25 6 -0.000000468 0.000000009 -0.000000134 26 6 -0.000000825 0.000000191 -0.000000183 27 6 -0.000000709 0.000000155 -0.000000345 28 6 -0.000000246 0.000000115 -0.000000113 29 6 0.000000072 -0.000000234 0.000000040 30 6 0.000000023 0.000000006 0.000000090 31 6 -0.000000139 -0.000000122 -0.000000229 32 1 -0.000000196 -0.000000154 0.000000010 33 1 0.000000895 -0.000000832 0.000000457 34 1 -0.000000192 0.000000742 -0.000000212 35 1 0.000001273 0.000001151 0.000000019 36 1 0.000000333 -0.000000530 0.000000233 37 1 -0.000001228 0.000000307 -0.000000426 38 1 -0.000001138 0.000000288 -0.000000421 39 1 -0.000001006 0.000000277 -0.000000367 40 1 0.000000439 -0.000000231 0.000000187 41 1 0.000000289 -0.000000236 0.000000160 42 1 0.000000454 -0.000000859 0.000000335 43 1 -0.000000226 -0.000000986 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000489 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 0.000000054 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities 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= 1.09D-11 DEPred=-1.20D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.81003590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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-0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.747682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295347 7.292383 2 9 0 -1.137263 7.903283 3.757337 3 9 0 3.818445 9.714440 3.897110 4 8 0 3.133864 5.686788 4.876763 5 1 0 3.390451 5.429204 3.965276 6 7 0 5.357708 7.367965 0.980744 7 7 0 4.538681 5.974597 2.543791 8 7 0 5.011180 7.105348 3.122093 9 7 0 2.005099 7.550187 8.468285 10 7 0 -0.404167 9.354710 15.459126 11 6 0 4.766617 6.183693 1.261119 12 6 0 5.489161 7.921426 2.171407 13 6 0 4.924870 7.275101 4.562741 14 6 0 3.516369 7.001182 5.052424 15 6 0 2.372897 8.051388 4.906469 16 6 0 1.033184 7.531609 4.539907 17 6 0 0.076973 8.365151 4.097093 18 6 0 0.271848 9.797741 4.214302 19 6 0 1.548566 10.216219 4.189072 20 6 0 2.585769 9.405063 4.366245 21 6 0 3.014533 7.630056 6.283710 22 6 0 2.263960 6.939209 7.351954 23 6 0 1.049626 5.495463 8.874053 24 6 0 1.314162 6.747660 9.348831 25 6 0 0.937958 7.291316 10.666854 26 6 0 0.268646 6.512013 11.616523 27 6 0 -0.078761 7.037717 12.848041 28 6 0 0.241595 8.363917 13.153337 29 6 0 0.910821 9.151733 12.213450 30 6 0 1.253431 8.616108 10.983760 31 6 0 -0.115849 8.912705 14.429325 32 1 0 4.496774 5.456330 0.509064 33 1 0 5.909632 8.892037 2.388621 34 1 0 0.829910 6.474746 4.644883 35 1 0 -0.578252 10.415017 4.498057 36 1 0 3.615481 8.436276 6.690832 37 1 0 0.527476 4.685067 9.359732 38 1 0 0.014747 5.481125 11.398203 39 1 0 -0.597037 6.426380 13.577621 40 1 0 1.158848 10.179878 12.450673 41 1 0 1.771674 9.219628 10.249436 42 1 0 5.255217 8.280364 4.805181 43 1 0 5.586400 6.550809 5.045175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163767 4.307096 0.981322 0.000000 6 N 7.591473 7.083833 4.047280 4.790700 4.066489 7 N 5.582214 6.116279 4.041861 2.738449 1.906963 8 N 5.633753 6.232462 2.971638 2.935216 2.479351 9 N 2.563262 5.673812 5.372882 4.200644 5.166707 10 N 9.355936 11.814225 12.314222 11.745541 12.724673 11 C 6.831496 6.636557 4.507068 3.998209 3.126589 12 C 6.899405 6.813589 2.997373 4.226107 3.719372 13 C 4.677092 6.147580 2.760003 2.414343 2.473610 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709887 3.696438 2.423666 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429029 18 C 5.633792 2.404866 3.561727 5.052715 5.373250 19 C 5.819260 3.570678 2.342941 4.847869 5.134018 20 C 5.125005 4.060428 1.354730 3.792969 4.076242 21 C 2.870410 4.867712 3.269066 2.402090 3.218727 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063074 7.087742 4.512093 5.438744 24 C 2.544561 6.213674 6.692868 4.943295 5.918781 25 C 3.990885 7.240336 7.745848 6.397005 7.375183 26 C 4.709670 8.104259 9.079975 7.369860 8.334249 27 C 6.083391 9.192960 10.122856 8.699842 9.670897 28 C 6.771022 9.507799 10.014764 9.167002 10.146344 29 C 6.299686 8.789717 8.827934 8.412773 9.382865 30 C 4.983863 7.644914 7.616182 7.029392 7.998895 31 C 8.201207 10.768173 11.271601 10.593330 11.572607 32 H 7.345230 6.948470 5.483657 4.581204 3.629062 33 H 7.405477 7.246361 2.706465 4.916234 4.563259 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255874 2.677680 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064698 37 H 2.446090 6.671963 8.121903 5.281450 6.152277 38 H 4.435974 8.097951 9.415704 7.231900 8.163729 39 H 6.781259 9.945404 11.136432 9.495870 10.454262 40 H 7.123350 9.275187 8.969588 9.025113 9.977520 41 H 4.914456 7.234779 6.692246 6.572834 7.515213 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675122 6.978205 3.801616 2.605730 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609249 2.432409 1.453180 4.884057 12.306689 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978703 3.819153 3.322579 3.615663 10.989509 16 C 5.603207 4.324035 4.244567 4.046866 11.163289 17 C 6.212261 5.294746 5.184991 4.846561 11.415187 18 C 6.498129 5.967655 5.559062 5.113906 11.273834 19 C 5.737202 5.444180 4.775527 5.062392 11.470374 20 C 4.826493 4.347793 3.566402 4.539216 11.488875 21 C 5.803500 4.364696 3.775943 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250390 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746744 3.742255 4.826925 27 C 13.057450 11.341453 10.977529 4.877228 3.506011 28 C 13.241547 11.693429 11.178497 5.071667 2.591397 29 C 12.211893 10.805456 10.181032 4.217659 3.507820 30 C 10.884084 9.434168 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349031 14.522954 34 H 5.892768 4.291821 4.494393 4.141986 11.258995 35 H 7.542655 7.051205 6.639951 5.535673 11.013610 36 H 6.064796 4.910205 4.056507 2.556917 9.689379 37 H 10.036759 8.013096 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802880 4.102065 5.627721 39 H 13.965203 12.178880 11.884072 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109252 8.807016 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111540 43 H 4.152065 2.772482 2.082459 5.053926 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540598 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744129 4.148319 2.689486 1.559411 0.000000 16 C 5.148383 5.061371 3.900197 2.590412 1.483027 17 C 5.898667 5.761678 4.990705 3.821323 2.454547 18 C 6.479628 5.908835 5.304312 4.364642 2.818377 19 C 5.932118 4.986515 4.493242 3.867051 2.425009 20 C 4.977463 3.930417 3.169660 2.667490 1.472953 21 C 5.512549 4.808297 2.595595 1.470846 1.576709 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018477 4.834574 4.749233 25 C 10.215347 9.658318 7.290811 6.184999 5.984881 26 C 11.294863 10.883494 8.486375 7.339917 7.198776 27 C 12.588241 12.073657 9.681883 8.584750 8.372976 28 C 12.909456 12.179308 9.844639 8.843415 8.523553 29 C 11.984573 11.104841 8.841249 7.917957 7.532623 30 C 10.620210 9.802119 7.517130 6.550543 6.205286 31 C 14.306909 13.515004 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049554 4.422074 34 H 5.199254 5.469880 4.173250 2.767722 2.221494 35 H 7.546489 6.960230 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755285 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002638 8.605301 7.405461 7.369515 39 H 13.435919 13.014557 10.605652 9.483116 9.308600 40 H 12.417391 11.380488 9.210869 8.390238 7.932175 41 H 9.948691 8.986635 6.786924 5.913916 5.502141 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610250 3.885673 23 C 4.788631 5.656899 6.389665 6.669597 6.161578 24 C 4.880500 5.632731 6.062409 6.221653 5.788346 25 C 6.132397 6.712389 6.954229 7.133692 6.846962 26 C 7.190451 7.746785 8.098697 8.397998 8.142808 27 C 8.396752 8.852424 9.070948 9.366366 9.200267 28 C 8.689680 9.057740 9.053348 9.246472 9.153804 29 C 7.843663 8.196906 8.050589 8.119760 8.027967 30 C 6.538187 6.990937 6.941565 6.986791 6.796255 31 C 10.051284 10.348527 10.260619 10.456205 10.431047 32 H 5.705343 6.392952 7.101172 6.700070 5.841428 33 H 5.500776 6.100525 5.994833 4.900406 3.901572 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088217 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620432 6.437494 7.258115 7.640157 7.172855 38 H 7.230348 7.850330 8.384970 8.760439 8.453158 39 H 9.249834 9.700182 9.989634 10.349461 10.190793 40 H 8.343221 8.616610 8.292804 8.270868 8.245873 41 H 5.999459 6.438437 6.245521 6.145811 5.942145 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047508 9.483567 10.918473 33 H 5.014570 6.460583 8.787331 8.611691 9.788206 34 H 2.965312 3.098460 4.346625 4.736677 6.078042 35 H 4.883920 5.320164 6.782430 6.368733 7.078874 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346847 43 H 3.051761 4.063335 6.029625 6.067308 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654240 12.787014 11.411517 33 H 11.074268 12.194212 12.177219 11.026460 9.779200 34 H 6.994295 8.272509 8.735495 8.028450 6.704189 35 H 8.162306 9.020969 8.932695 7.958676 6.975348 36 H 6.258316 7.315368 7.290563 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730524 9.738332 8.632237 7.368979 43 H 8.453557 9.654835 9.879099 8.944832 7.635893 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127853 5.620327 6.061154 0.000000 35 H 10.054892 8.139812 6.990124 4.186910 0.000000 36 H 8.604306 6.918888 4.896924 3.974029 5.129433 37 H 6.632312 9.730596 9.760255 5.052150 7.595450 38 H 4.580447 11.775506 11.294094 6.874526 8.503351 39 H 2.671845 14.059698 13.176112 9.046122 9.917060 40 H 2.673134 13.268598 11.201489 8.646765 8.143519 41 H 4.596565 10.791823 8.889456 6.311285 6.326885 42 H 11.039582 5.196828 2.577239 4.782186 6.219360 43 H 11.231940 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247658 0.000000 39 H 8.319426 4.699712 2.453090 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875033 10.707093 8.879299 43 H 3.185545 6.905730 8.517541 10.538169 9.360276 41 42 43 41 H 0.000000 42 H 6.531249 0.000000 43 H 6.982770 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985925238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000051 -0.000041 0.000026 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2104 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000924 0.000000094 -0.000000276 2 9 0.000000326 0.000001433 -0.000000284 3 9 0.000000864 -0.000000299 0.000000453 4 8 -0.000000480 -0.000000244 -0.000000260 5 1 -0.000000528 0.000000030 0.000000121 6 7 0.000000502 -0.000000401 0.000000144 7 7 -0.000000163 -0.000000398 0.000000015 8 7 0.000000114 -0.000000563 0.000000080 9 7 -0.000000161 -0.000000099 0.000000004 10 7 -0.000000091 -0.000000080 -0.000000186 11 6 -0.000000073 -0.000000409 0.000000249 12 6 0.000000542 -0.000000713 0.000000472 13 6 0.000000115 -0.000000789 0.000000204 14 6 0.000000027 -0.000000190 -0.000000113 15 6 0.000000297 0.000000151 -0.000000158 16 6 0.000000161 0.000000737 -0.000000080 17 6 0.000000537 0.000001057 -0.000000058 18 6 0.000000942 0.000000724 0.000000089 19 6 0.000001490 0.000000668 0.000000167 20 6 0.000000874 0.000000067 0.000000196 21 6 0.000000028 -0.000000306 0.000000265 22 6 -0.000000146 -0.000000119 -0.000000061 23 6 -0.000000835 0.000000206 -0.000000350 24 6 -0.000000538 0.000000036 -0.000000131 25 6 -0.000000396 0.000000082 -0.000000125 26 6 -0.000000785 0.000000168 -0.000000363 27 6 -0.000000717 0.000000218 -0.000000155 28 6 -0.000000305 -0.000000073 -0.000000060 29 6 0.000000083 -0.000000022 0.000000098 30 6 -0.000000005 -0.000000221 -0.000000017 31 6 -0.000000237 0.000000133 0.000000071 32 1 -0.000000180 -0.000000133 -0.000000038 33 1 0.000000828 -0.000000841 0.000000468 34 1 -0.000000188 0.000000670 -0.000000244 35 1 0.000001154 0.000001279 0.000000083 36 1 0.000000314 -0.000000429 0.000000199 37 1 -0.000001246 0.000000317 -0.000000469 38 1 -0.000001130 0.000000273 -0.000000397 39 1 -0.000000974 0.000000272 -0.000000367 40 1 0.000000402 -0.000000227 0.000000174 41 1 0.000000265 -0.000000182 0.000000110 42 1 0.000000403 -0.000000863 0.000000347 43 1 -0.000000168 -0.000001016 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000487 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 0.000000046 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities 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= 6.82D-12 DEPred=-1.75D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.15415088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 0.00000 0.00000 2.10609 A26 2.03701 0.00000 0.00000 0.00000 0.00000 2.03701 A27 2.14991 -0.00000 0.00000 -0.00000 -0.00000 2.14991 A28 1.94121 0.00000 0.00000 0.00000 0.00000 1.94121 A29 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A30 2.10265 -0.00000 0.00000 -0.00000 -0.00000 2.10265 A31 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A32 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A33 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A34 2.11011 -0.00000 0.00000 -0.00000 -0.00000 2.11011 A35 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 A36 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A37 2.01938 0.00000 0.00000 0.00000 0.00000 2.01938 A38 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 A39 2.17784 -0.00000 0.00000 -0.00000 -0.00000 2.17784 A40 2.15206 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A41 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A43 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51424 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05060 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 -0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11764 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.232271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683747 5.295345 7.292380 2 9 0 -1.137256 7.903320 3.757345 3 9 0 3.818470 9.714436 3.897130 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357699 7.367964 0.980741 7 7 0 4.538668 5.974592 2.543782 8 7 0 5.011176 7.105336 3.122089 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404189 9.354717 15.459114 11 6 0 4.766601 6.183694 1.261111 12 6 0 5.489159 7.921417 2.171407 13 6 0 4.924872 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531624 4.539911 17 6 0 0.076985 8.365176 4.097102 18 6 0 0.271873 9.797764 4.214316 19 6 0 1.548595 10.216233 4.189086 20 6 0 2.585789 9.405066 4.366257 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049620 5.495461 8.874051 24 6 0 1.314163 6.747656 9.348831 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268705 6.511990 11.616548 27 6 0 -0.078708 7.037697 12.848063 28 6 0 0.241584 8.363919 13.153331 29 6 0 0.910753 9.151754 12.213420 30 6 0 1.253370 8.616126 10.983732 31 6 0 -0.115866 8.912710 14.429316 32 1 0 4.496752 5.456337 0.509052 33 1 0 5.909636 8.892024 2.388626 34 1 0 0.829905 6.474763 4.644883 35 1 0 -0.578222 10.415047 4.498072 36 1 0 3.615494 8.436261 6.690836 37 1 0 0.527458 4.685069 9.359725 38 1 0 0.014860 5.481084 11.398252 39 1 0 -0.596937 6.426345 13.577663 40 1 0 1.158731 10.179916 12.450620 41 1 0 1.771569 9.219661 10.249390 42 1 0 5.255230 8.280340 4.805183 43 1 0 5.586397 6.550780 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307098 0.981322 0.000000 6 N 7.591473 7.083825 4.047281 4.790701 4.066491 7 N 5.582216 6.116277 4.041865 2.738451 1.906966 8 N 5.633754 6.232458 2.971639 2.935217 2.479351 9 N 2.563262 5.673810 5.372874 4.200643 5.166706 10 N 9.355936 11.814201 12.314209 11.745542 12.724673 11 C 6.831498 6.636552 4.507071 3.998211 3.126591 12 C 6.899404 6.813581 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965990 16 C 3.605587 2.336963 3.596614 2.815971 3.210452 17 C 4.713317 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819265 3.570680 2.342941 4.847870 5.134018 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696193 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213673 6.692861 4.943295 5.918780 25 C 3.990885 7.240330 7.745840 6.397005 7.375183 26 C 4.709671 8.104295 9.079973 7.369858 8.334247 27 C 6.083392 9.192985 10.122852 8.699840 9.670895 28 C 6.771022 9.507782 10.014753 9.167003 10.146344 29 C 6.299686 8.789660 8.827916 8.412776 9.382867 30 C 4.983863 7.644858 7.616164 7.029395 7.998896 31 C 8.201207 10.768151 11.271589 10.593330 11.572607 32 H 7.345233 6.948465 5.483661 4.581206 3.629066 33 H 7.405474 7.246351 2.706459 4.916233 4.563258 34 H 3.021475 2.588092 4.470586 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152277 38 H 4.435974 8.098028 9.415708 7.231895 8.163725 39 H 6.781259 9.945454 11.136431 9.495868 10.454259 40 H 7.123350 9.275100 8.969564 9.025117 9.977522 41 H 4.914456 7.234685 6.692221 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675122 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708910 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483707 2.896937 2.443663 3.775375 11.367021 15 C 4.978698 3.819152 3.322576 3.615662 10.989503 16 C 5.603202 4.324034 4.244564 4.046864 11.163276 17 C 6.212253 5.294744 5.184987 4.846559 11.415168 18 C 6.498120 5.967652 5.559057 5.113902 11.273812 19 C 5.737194 5.444179 4.775524 5.062391 11.470358 20 C 4.826488 4.347793 3.566400 4.539212 11.488864 21 C 5.803498 4.364697 3.775942 2.407842 9.942344 22 C 7.095591 5.405856 5.046439 1.298653 8.870163 23 C 9.185323 7.243986 7.167335 2.302057 7.769844 24 C 9.314500 7.569925 7.250391 1.377245 6.861856 25 C 10.647101 8.982380 8.576081 2.457541 5.387463 26 C 11.821630 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977525 4.877228 3.506010 28 C 13.241545 11.693432 11.178500 5.071668 2.591397 29 C 12.211892 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843586 2.833515 4.829293 31 C 14.601724 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349027 14.522952 34 H 5.892764 4.291821 4.494391 4.141985 11.258984 35 H 7.542645 7.051203 6.639946 5.535670 11.013584 36 H 6.064794 4.910206 4.056506 2.556918 9.689382 37 H 10.036759 8.013099 8.054162 3.344691 7.737967 38 H 11.858785 9.955402 9.802869 4.102064 5.627721 39 H 13.965200 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280699 10.550634 4.846734 3.489228 41 H 10.109252 8.807026 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152065 2.772480 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744126 4.148314 2.689486 1.559411 0.000000 16 C 5.148380 5.061365 3.900197 2.590412 1.483026 17 C 5.898662 5.761671 4.990705 3.821323 2.454546 18 C 6.479622 5.908826 5.304311 4.364641 2.818376 19 C 5.932114 4.986507 4.493243 3.867052 2.425011 20 C 4.977460 3.930411 3.169660 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576711 22 C 6.628150 6.180996 3.869494 2.619200 2.688720 23 C 8.499793 8.397631 6.063996 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215347 9.658316 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198786 27 C 12.588241 12.073652 9.681878 8.584749 8.372983 28 C 12.909457 12.179307 9.844645 8.843416 8.523549 29 C 11.984574 11.104843 8.841265 7.917961 7.532607 30 C 10.620211 9.802122 7.517146 6.550547 6.205269 31 C 14.306909 13.515003 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897948 5.530129 33 H 3.148471 1.079844 2.882885 4.049550 4.422067 34 H 5.199251 5.469876 4.173250 2.767723 2.221494 35 H 7.546483 6.960220 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004034 5.731560 5.879562 38 H 11.217590 11.002629 8.605282 7.405456 7.369535 39 H 13.435918 13.014549 10.605640 9.483114 9.308614 40 H 12.417393 11.380494 9.210893 8.390243 7.932150 41 H 9.948692 8.986641 6.786952 5.913922 5.502111 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889201 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688771 4.610252 3.885672 23 C 4.788632 5.656901 6.389666 6.669599 6.161577 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132393 6.712384 6.954222 7.133688 6.846957 26 C 7.190471 7.746814 8.098726 8.398019 8.142818 27 C 8.396766 8.852444 9.070968 9.366380 9.200273 28 C 8.689670 9.057725 9.053332 9.246460 9.153795 29 C 7.843631 8.196859 8.050538 8.119722 8.027944 30 C 6.538154 6.990890 6.941513 6.986753 6.796230 31 C 10.051272 10.348509 10.260599 10.456190 10.431037 32 H 5.705340 6.392948 7.101166 6.700066 5.841426 33 H 5.500769 6.100515 5.994821 4.900394 3.901563 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720762 37 H 5.620431 6.437493 7.258113 7.640157 7.172853 38 H 7.230391 7.850391 8.385029 8.760482 8.453181 39 H 9.249861 9.700221 9.989673 10.349490 10.190807 40 H 8.343173 8.616538 8.292724 8.270808 8.245837 41 H 5.999403 6.438355 6.245431 6.145743 5.942103 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014565 6.460579 8.787328 8.611687 9.788203 34 H 2.965313 3.098461 4.346627 4.736677 6.078039 35 H 4.883921 5.320165 6.782432 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654240 12.787013 11.411517 33 H 11.074259 12.194204 12.177216 11.026462 9.779201 34 H 6.994315 8.272523 8.735486 8.028422 6.704160 35 H 8.162342 9.020995 8.932677 7.958614 6.975287 36 H 6.258311 7.315364 7.290566 6.190839 4.903156 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632254 7.368996 43 H 8.453544 9.654828 9.879112 8.944863 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127843 5.620325 6.061148 0.000000 35 H 10.054869 8.139806 6.990112 4.186910 0.000000 36 H 8.604309 6.918888 4.896919 3.974029 5.129431 37 H 6.632312 9.730599 9.760253 5.052149 7.595449 38 H 4.580447 11.775510 11.294081 6.874568 8.503424 39 H 2.671845 14.059701 13.176101 9.046147 9.917110 40 H 2.673134 13.268596 11.201495 8.646723 8.143421 41 H 4.596565 10.791822 8.889463 6.311235 6.326778 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231954 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484761 8.875013 10.707080 8.879324 43 H 3.185550 6.905734 8.517510 10.538151 9.360321 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982821 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989289903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000039 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2083 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1252. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 0.000000125 -0.000000269 2 9 0.000000443 0.000001539 -0.000000228 3 9 0.000001175 -0.000000255 0.000000272 4 8 -0.000000493 -0.000000050 -0.000000058 5 1 -0.000000487 -0.000000254 -0.000000279 6 7 0.000000408 -0.000000571 0.000000371 7 7 -0.000000208 -0.000000337 0.000000044 8 7 0.000000238 -0.000000586 0.000000359 9 7 -0.000000154 -0.000000103 -0.000000019 10 7 -0.000000182 0.000000104 0.000000145 11 6 0.000000030 -0.000000315 -0.000000072 12 6 0.000000515 -0.000000639 0.000000195 13 6 0.000000083 -0.000000661 0.000000168 14 6 -0.000000143 -0.000000303 0.000000227 15 6 0.000000412 0.000000117 0.000000198 16 6 0.000000254 0.000000561 -0.000000109 17 6 0.000000439 0.000000969 -0.000000158 18 6 0.000001097 0.000001155 0.000000048 19 6 0.000000917 0.000000402 0.000000237 20 6 0.000000772 0.000000117 0.000000325 21 6 0.000000128 -0.000000168 -0.000000060 22 6 -0.000000354 -0.000000031 -0.000000060 23 6 -0.000000956 0.000000182 -0.000000305 24 6 -0.000000483 0.000000029 -0.000000181 25 6 -0.000000466 -0.000000014 -0.000000155 26 6 -0.000000777 0.000000168 -0.000000230 27 6 -0.000000725 0.000000103 -0.000000332 28 6 -0.000000258 0.000000100 -0.000000098 29 6 0.000000100 -0.000000163 0.000000004 30 6 0.000000005 -0.000000017 0.000000057 31 6 -0.000000146 -0.000000097 -0.000000222 32 1 -0.000000199 -0.000000169 -0.000000011 33 1 0.000000875 -0.000000846 0.000000478 34 1 -0.000000196 0.000000733 -0.000000232 35 1 0.000001235 0.000001154 0.000000039 36 1 0.000000305 -0.000000541 0.000000229 37 1 -0.000001221 0.000000332 -0.000000429 38 1 -0.000001144 0.000000307 -0.000000419 39 1 -0.000001017 0.000000275 -0.000000361 40 1 0.000000445 -0.000000230 0.000000194 41 1 0.000000299 -0.000000240 0.000000158 42 1 0.000000447 -0.000000872 0.000000345 43 1 -0.000000235 -0.000001005 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001539 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000040 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 0.00D+00 DEPred=-1.23D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.80746767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.312951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683759 5.295346 7.292384 2 9 0 -1.137263 7.903281 3.757340 3 9 0 3.818445 9.714440 3.897111 4 8 0 3.133865 5.686787 4.876763 5 1 0 3.390451 5.429204 3.965276 6 7 0 5.357706 7.367967 0.980743 7 7 0 4.538680 5.974598 2.543790 8 7 0 5.011179 7.105349 3.122092 9 7 0 2.005100 7.550187 8.468286 10 7 0 -0.404171 9.354712 15.459124 11 6 0 4.766614 6.183695 1.261117 12 6 0 5.489159 7.921427 2.171406 13 6 0 4.924870 7.275102 4.562740 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372897 8.051388 4.906469 16 6 0 1.033185 7.531608 4.539908 17 6 0 0.076973 8.365149 4.097095 18 6 0 0.271848 9.797740 4.214303 19 6 0 1.548566 10.216218 4.189072 20 6 0 2.585769 9.405063 4.366245 21 6 0 3.014535 7.630056 6.283711 22 6 0 2.263962 6.939208 7.351955 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314164 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268643 6.512014 11.616521 27 6 0 -0.078765 7.037719 12.848039 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910823 9.151733 12.213451 30 6 0 1.253435 8.616107 10.983761 31 6 0 -0.115852 8.912706 14.429324 32 1 0 4.496771 5.456332 0.509062 33 1 0 5.909631 8.892038 2.388620 34 1 0 0.829911 6.474745 4.644885 35 1 0 -0.578252 10.415016 4.498058 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527480 4.685065 9.359733 38 1 0 0.014741 5.481127 11.398201 39 1 0 -0.597045 6.426383 13.577617 40 1 0 1.158852 10.179877 12.450674 41 1 0 1.771680 9.219626 10.249439 42 1 0 5.255218 8.280364 4.805180 43 1 0 5.586401 6.550809 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163767 4.307096 0.981322 0.000000 6 N 7.591473 7.083832 4.047279 4.790700 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673811 5.372881 4.200644 5.166707 10 N 9.355936 11.814221 12.314221 11.745541 12.724673 11 C 6.831496 6.636556 4.507067 3.998209 3.126589 12 C 6.899405 6.813588 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423666 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819261 3.570678 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063073 7.087742 4.512093 5.438744 24 C 2.544561 6.213673 6.692868 4.943295 5.918781 25 C 3.990885 7.240333 7.745848 6.397005 7.375183 26 C 4.709670 8.104253 9.079974 7.369860 8.334249 27 C 6.083391 9.192954 10.122855 8.699842 9.670897 28 C 6.771022 9.507795 10.014763 9.167002 10.146344 29 C 6.299686 8.789715 8.827934 8.412773 9.382865 30 C 4.983863 7.644914 7.616182 7.029392 7.998894 31 C 8.201207 10.768168 11.271601 10.593330 11.572607 32 H 7.345230 6.948468 5.483656 4.581204 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563259 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064699 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097944 9.415702 7.231900 8.163729 39 H 6.781259 9.945396 11.136430 9.495871 10.454262 40 H 7.123350 9.275186 8.969588 9.025113 9.977520 41 H 4.914456 7.234781 6.692246 6.572834 7.515213 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235968 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615663 10.989508 16 C 5.603206 4.324034 4.244566 4.046865 11.163287 17 C 6.212259 5.294745 5.184990 4.846560 11.415184 18 C 6.498128 5.967653 5.559061 5.113905 11.273831 19 C 5.737200 5.444178 4.775526 5.062392 11.470372 20 C 4.826492 4.347792 3.566402 4.539215 11.488874 21 C 5.803500 4.364696 3.775943 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805456 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601725 13.098208 12.546174 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892768 4.291820 4.494393 4.141985 11.258993 35 H 7.542653 7.051204 6.639949 5.535672 11.013605 36 H 6.064796 4.910205 4.056507 2.556917 9.689379 37 H 10.036759 8.013096 8.054161 3.344692 7.737967 38 H 11.858789 9.955407 9.802881 4.102065 5.627721 39 H 13.965203 12.178881 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807016 8.109476 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772482 2.082459 5.053927 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749233 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486376 7.339917 7.198775 27 C 12.588241 12.073658 9.681885 8.584750 8.372974 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841250 7.917957 7.532622 30 C 10.620210 9.802119 7.517130 6.550543 6.205286 31 C 14.306909 13.515004 11.200005 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605303 7.405461 7.369513 39 H 13.435919 13.014557 10.605653 9.483117 9.308599 40 H 12.417391 11.380488 9.210869 8.390238 7.932175 41 H 9.948690 8.986634 6.786923 5.913916 5.502142 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656899 6.389665 6.669598 6.161578 24 C 4.880499 5.632730 6.062408 6.221653 5.788345 25 C 6.132395 6.712387 6.954227 7.133691 6.846961 26 C 7.190448 7.746781 8.098693 8.397996 8.142807 27 C 8.396749 8.852420 9.070944 9.366363 9.200265 28 C 8.689678 9.057737 9.053345 9.246471 9.153803 29 C 7.843662 8.196905 8.050588 8.119760 8.027967 30 C 6.538187 6.990937 6.941565 6.986791 6.796254 31 C 10.051281 10.348524 10.260616 10.456203 10.431046 32 H 5.705341 6.392950 7.101169 6.700067 5.841427 33 H 5.500776 6.100524 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620432 6.437494 7.258115 7.640157 7.172855 38 H 7.230344 7.850325 8.384965 8.760436 8.453156 39 H 9.249830 9.700176 9.989628 10.349458 10.190790 40 H 8.343221 8.616610 8.292804 8.270868 8.245873 41 H 5.999460 6.438439 6.245524 6.145813 5.942145 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047508 9.483567 10.918473 33 H 5.014569 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736676 6.078040 35 H 4.883920 5.320164 6.782430 6.368732 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029626 6.067309 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787014 11.411517 33 H 11.074268 12.194212 12.177219 11.026460 9.779199 34 H 6.994292 8.272506 8.735492 8.028449 6.704189 35 H 8.162302 9.020964 8.932692 7.958675 6.975349 36 H 6.258317 7.315368 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624811 9.730525 9.738333 8.632238 7.368979 43 H 8.453560 9.654838 9.879101 8.944833 7.635894 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127851 5.620326 6.061154 0.000000 35 H 10.054888 8.139809 6.990123 4.186910 0.000000 36 H 8.604306 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730596 9.760255 5.052149 7.595450 38 H 4.580447 11.775506 11.294095 6.874522 8.503345 39 H 2.671845 14.059697 13.176112 9.046118 9.917053 40 H 2.673134 13.268597 11.201489 8.646765 8.143520 41 H 4.596565 10.791823 8.889455 6.311285 6.326888 42 H 11.039583 5.196829 2.577239 4.782186 6.219360 43 H 11.231942 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875035 10.707095 8.879298 43 H 3.185546 6.905730 8.517545 10.538173 9.360276 41 42 43 41 H 0.000000 42 H 6.531248 0.000000 43 H 6.982769 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986837761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000044 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1937. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2872 1790. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000904 0.000000121 -0.000000281 2 9 0.000000324 0.000001437 -0.000000288 3 9 0.000000839 -0.000000284 0.000000471 4 8 -0.000000487 -0.000000216 -0.000000201 5 1 -0.000000518 0.000000017 0.000000070 6 7 0.000000505 -0.000000404 0.000000125 7 7 -0.000000169 -0.000000392 0.000000037 8 7 0.000000117 -0.000000610 0.000000011 9 7 -0.000000154 -0.000000106 -0.000000013 10 7 -0.000000073 -0.000000098 -0.000000243 11 6 -0.000000051 -0.000000373 0.000000267 12 6 0.000000524 -0.000000718 0.000000498 13 6 0.000000098 -0.000000793 0.000000228 14 6 0.000000056 -0.000000208 -0.000000117 15 6 0.000000265 0.000000142 -0.000000110 16 6 0.000000107 0.000000748 -0.000000098 17 6 0.000000619 0.000001055 -0.000000036 18 6 0.000000933 0.000000735 0.000000095 19 6 0.000001433 0.000000616 0.000000196 20 6 0.000000936 0.000000098 0.000000128 21 6 0.000000025 -0.000000315 0.000000252 22 6 -0.000000180 -0.000000128 -0.000000071 23 6 -0.000000850 0.000000197 -0.000000343 24 6 -0.000000542 0.000000052 -0.000000135 25 6 -0.000000401 0.000000096 -0.000000122 26 6 -0.000000800 0.000000182 -0.000000340 27 6 -0.000000706 0.000000242 -0.000000162 28 6 -0.000000297 -0.000000071 -0.000000077 29 6 0.000000065 -0.000000057 0.000000110 30 6 0.000000002 -0.000000216 -0.000000005 31 6 -0.000000248 0.000000139 0.000000112 32 1 -0.000000177 -0.000000130 -0.000000035 33 1 0.000000838 -0.000000847 0.000000452 34 1 -0.000000188 0.000000680 -0.000000240 35 1 0.000001165 0.000001281 0.000000071 36 1 0.000000327 -0.000000428 0.000000201 37 1 -0.000001244 0.000000302 -0.000000462 38 1 -0.000001124 0.000000261 -0.000000397 39 1 -0.000000969 0.000000271 -0.000000368 40 1 0.000000403 -0.000000225 0.000000173 41 1 0.000000263 -0.000000182 0.000000113 42 1 0.000000405 -0.000000862 0.000000346 43 1 -0.000000165 -0.000001010 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000044 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities 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= 1.18D-11 DEPred=-1.31D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.98554296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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2.09115 A44 2.18808 0.00000 0.00000 0.00000 0.00000 2.18808 A45 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 A46 2.15306 0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A48 1.93656 0.00000 0.00000 0.00000 0.00000 1.93657 A49 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A50 2.19582 0.00000 0.00000 0.00000 0.00000 2.19582 A51 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A54 2.24710 0.00000 0.00000 -0.00000 -0.00000 2.24710 A55 1.99257 -0.00000 0.00000 -0.00000 -0.00000 1.99257 A56 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A57 2.21387 0.00000 0.00000 -0.00000 -0.00000 2.21387 A58 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A59 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 0.00000 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51424 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11764 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40551 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00006 0.00006 -3.11007 D86 0.03157 0.00000 0.00000 0.00006 0.00006 0.03163 D87 0.03280 0.00000 0.00000 0.00007 0.00007 0.03286 D88 -3.10868 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000039 0.000004 NO Predicted change in Energy=-1.237436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683749 5.295344 7.292381 2 9 0 -1.137256 7.903319 3.757346 3 9 0 3.818469 9.714436 3.897129 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357700 7.367965 0.980741 7 7 0 4.538667 5.974593 2.543782 8 7 0 5.011176 7.105337 3.122089 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404190 9.354718 15.459114 11 6 0 4.766600 6.183695 1.261110 12 6 0 5.489160 7.921417 2.171407 13 6 0 4.924872 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531623 4.539911 17 6 0 0.076984 8.365175 4.097102 18 6 0 0.271872 9.797763 4.214316 19 6 0 1.548594 10.216232 4.189086 20 6 0 2.585788 9.405065 4.366256 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049621 5.495461 8.874051 24 6 0 1.314163 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268703 6.511991 11.616547 27 6 0 -0.078710 7.037698 12.848062 28 6 0 0.241584 8.363920 13.153331 29 6 0 0.910755 9.151753 12.213420 30 6 0 1.253372 8.616125 10.983733 31 6 0 -0.115867 8.912710 14.429316 32 1 0 4.496750 5.456339 0.509051 33 1 0 5.909639 8.892024 2.388626 34 1 0 0.829905 6.474762 4.644884 35 1 0 -0.578223 10.415046 4.498073 36 1 0 3.615494 8.436261 6.690836 37 1 0 0.527461 4.685068 9.359726 38 1 0 0.014857 5.481085 11.398250 39 1 0 -0.596941 6.426346 13.577662 40 1 0 1.158734 10.179915 12.450622 41 1 0 1.771572 9.219660 10.249392 42 1 0 5.255229 8.280340 4.805183 43 1 0 5.586397 6.550780 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083827 4.047280 4.790701 4.066491 7 N 5.582216 6.116275 4.041863 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673809 5.372874 4.200643 5.166706 10 N 9.355936 11.814200 12.314209 11.745542 12.724673 11 C 6.831498 6.636552 4.507069 3.998211 3.126591 12 C 6.899405 6.813584 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596614 2.815971 3.210452 17 C 4.713318 1.342805 3.982361 4.138369 4.429027 18 C 5.633796 2.404866 3.561727 5.052714 5.373247 19 C 5.819265 3.570680 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213673 6.692862 4.943295 5.918780 25 C 3.990885 7.240329 7.745840 6.397005 7.375183 26 C 4.709671 8.104292 9.079973 7.369858 8.334247 27 C 6.083392 9.192983 10.122852 8.699840 9.670895 28 C 6.771022 9.507780 10.014753 9.167003 10.146344 29 C 6.299686 8.789661 8.827917 8.412776 9.382867 30 C 4.983863 7.644859 7.616165 7.029395 7.998896 31 C 8.201207 10.768150 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483660 4.581207 3.629066 33 H 7.405475 7.246355 2.706461 4.916233 4.563259 34 H 3.021476 2.588092 4.470586 2.445987 2.848050 35 H 6.255879 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.098025 9.415707 7.231896 8.163725 39 H 6.781259 9.945451 11.136431 9.495868 10.454259 40 H 7.123350 9.275101 8.969565 9.025117 9.977522 41 H 4.914456 7.234687 6.692222 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675121 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989502 16 C 5.603203 4.324033 4.244564 4.046864 11.163276 17 C 6.212254 5.294743 5.184987 4.846558 11.415167 18 C 6.498121 5.967650 5.559057 5.113902 11.273812 19 C 5.737194 5.444177 4.775523 5.062390 11.470358 20 C 4.826488 4.347791 3.566399 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181040 4.217661 3.507820 30 C 10.884083 9.434174 8.843586 2.833515 4.829293 31 C 14.601724 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892766 4.291820 4.494392 4.141984 11.258983 35 H 7.542646 7.051201 6.639946 5.535670 11.013583 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013099 8.054162 3.344691 7.737967 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965200 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280698 10.550633 4.846734 3.489228 41 H 10.109252 8.807025 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152065 2.772481 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148315 2.689486 1.559411 0.000000 16 C 5.148380 5.061367 3.900197 2.590412 1.483026 17 C 5.898662 5.761673 4.990705 3.821323 2.454546 18 C 6.479621 5.908827 5.304311 4.364641 2.818376 19 C 5.932113 4.986508 4.493243 3.867052 2.425011 20 C 4.977459 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397631 6.063996 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198785 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844645 8.843416 8.523549 29 C 11.984574 11.104844 8.841265 7.917961 7.532607 30 C 10.620211 9.802122 7.517146 6.550547 6.205270 31 C 14.306909 13.515003 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049551 4.422069 34 H 5.199252 5.469878 4.173250 2.767723 2.221494 35 H 7.546482 6.960222 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004034 5.731560 5.879562 38 H 11.217591 11.002629 8.605283 7.405456 7.369534 39 H 13.435918 13.014550 10.605641 9.483114 9.308613 40 H 12.417393 11.380494 9.210893 8.390243 7.932151 41 H 9.948692 8.986642 6.786951 5.913922 5.502112 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688771 4.610252 3.885672 23 C 4.788632 5.656901 6.389666 6.669600 6.161577 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132393 6.712383 6.954222 7.133688 6.846957 26 C 7.190470 7.746812 8.098724 8.398018 8.142818 27 C 8.396764 8.852442 9.070967 9.366379 9.200272 28 C 8.689670 9.057725 9.053332 9.246460 9.153795 29 C 7.843632 8.196859 8.050538 8.119723 8.027944 30 C 6.538155 6.990890 6.941514 6.986754 6.796231 31 C 10.051271 10.348508 10.260599 10.456190 10.431037 32 H 5.705339 6.392947 7.101165 6.700064 5.841425 33 H 5.500771 6.100518 5.994824 4.900397 3.901565 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437494 7.258114 7.640157 7.172853 38 H 7.230389 7.850389 8.385027 8.760481 8.453180 39 H 9.249859 9.700219 9.989671 10.349488 10.190806 40 H 8.343174 8.616539 8.292725 8.270809 8.245838 41 H 5.999404 6.438357 6.245433 6.145745 5.942105 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014566 6.460580 8.787329 8.611688 9.788203 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782432 6.368731 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779202 34 H 6.994313 8.272521 8.735486 8.028422 6.704160 35 H 8.162340 9.020993 8.932676 7.958615 6.975288 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632253 7.368995 43 H 8.453545 9.654829 9.879112 8.944863 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127842 5.620325 6.061151 0.000000 35 H 10.054868 8.139805 6.990115 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730600 9.760253 5.052149 7.595450 38 H 4.580447 11.775510 11.294082 6.874566 8.503421 39 H 2.671845 14.059701 13.176102 9.046146 9.917107 40 H 2.673134 13.268595 11.201496 8.646723 8.143423 41 H 4.596565 10.791821 8.889464 6.311236 6.326781 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231955 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083758 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875014 10.707081 8.879323 43 H 3.185550 6.905733 8.517511 10.538152 9.360320 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982820 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989299712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000042 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3123 2940. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000779 0.000000126 -0.000000278 2 9 0.000000455 0.000001543 -0.000000223 3 9 0.000001185 -0.000000256 0.000000260 4 8 -0.000000499 -0.000000058 -0.000000050 5 1 -0.000000483 -0.000000252 -0.000000284 6 7 0.000000386 -0.000000595 0.000000375 7 7 -0.000000199 -0.000000354 0.000000030 8 7 0.000000221 -0.000000592 0.000000412 9 7 -0.000000153 -0.000000106 -0.000000025 10 7 -0.000000189 0.000000114 0.000000169 11 6 0.000000041 -0.000000296 -0.000000094 12 6 0.000000532 -0.000000631 0.000000159 13 6 0.000000090 -0.000000661 0.000000171 14 6 -0.000000150 -0.000000315 0.000000226 15 6 0.000000420 0.000000117 0.000000205 16 6 0.000000273 0.000000547 -0.000000107 17 6 0.000000398 0.000000993 -0.000000171 18 6 0.000001089 0.000001144 0.000000036 19 6 0.000000897 0.000000427 0.000000232 20 6 0.000000786 0.000000113 0.000000354 21 6 0.000000115 -0.000000163 -0.000000061 22 6 -0.000000337 -0.000000029 -0.000000049 23 6 -0.000000958 0.000000176 -0.000000301 24 6 -0.000000476 0.000000033 -0.000000183 25 6 -0.000000465 -0.000000022 -0.000000155 26 6 -0.000000779 0.000000164 -0.000000231 27 6 -0.000000726 0.000000083 -0.000000341 28 6 -0.000000256 0.000000109 -0.000000096 29 6 0.000000108 -0.000000158 -0.000000007 30 6 0.000000005 -0.000000006 0.000000058 31 6 -0.000000142 -0.000000104 -0.000000234 32 1 -0.000000198 -0.000000166 -0.000000004 33 1 0.000000876 -0.000000833 0.000000481 34 1 -0.000000196 0.000000726 -0.000000230 35 1 0.000001242 0.000001147 0.000000042 36 1 0.000000302 -0.000000544 0.000000228 37 1 -0.000001225 0.000000335 -0.000000432 38 1 -0.000001146 0.000000312 -0.000000419 39 1 -0.000001018 0.000000274 -0.000000359 40 1 0.000000444 -0.000000229 0.000000194 41 1 0.000000297 -0.000000241 0.000000158 42 1 0.000000450 -0.000000867 0.000000345 43 1 -0.000000238 -0.000001006 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001543 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000043 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities 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= -1.18D-11 DEPred=-1.24D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.91973434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 -0.00000 -0.00000 2.10609 A26 2.03701 -0.00000 0.00000 -0.00000 -0.00000 2.03701 A27 2.14991 0.00000 0.00000 0.00000 0.00000 2.14991 A28 1.94121 -0.00000 0.00000 -0.00000 -0.00000 1.94121 A29 2.08273 0.00000 0.00000 -0.00000 -0.00000 2.08273 A30 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A31 2.10242 0.00000 0.00000 0.00000 0.00000 2.10242 A32 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A33 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A34 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A35 2.07332 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A36 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A37 2.01938 -0.00000 0.00000 -0.00000 -0.00000 2.01938 A38 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 A39 2.17784 0.00000 0.00000 0.00000 0.00000 2.17784 A40 2.15205 0.00000 0.00000 0.00000 0.00000 2.15206 A41 2.05825 -0.00000 0.00000 0.00000 0.00000 2.05826 A42 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A43 2.09115 -0.00000 0.00000 -0.00000 -0.00000 2.09115 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0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 -0.00000 -0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 -0.00000 -0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 -0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 -0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47416 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24418 0.00000 0.00000 0.00001 0.00001 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.295955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295346 7.292384 2 9 0 -1.137263 7.903280 3.757341 3 9 0 3.818444 9.714440 3.897111 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965276 6 7 0 5.357705 7.367967 0.980742 7 7 0 4.538680 5.974598 2.543790 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404172 9.354713 15.459123 11 6 0 4.766614 6.183695 1.261117 12 6 0 5.489159 7.921428 2.171405 13 6 0 4.924871 7.275102 4.562740 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906469 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076973 8.365149 4.097096 18 6 0 0.271848 9.797739 4.214304 19 6 0 1.548566 10.216218 4.189072 20 6 0 2.585768 9.405062 4.366246 21 6 0 3.014535 7.630056 6.283711 22 6 0 2.263963 6.939208 7.351955 23 6 0 1.049631 5.495462 8.874055 24 6 0 1.314164 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268641 6.512015 11.616520 27 6 0 -0.078768 7.037720 12.848037 28 6 0 0.241593 8.363919 13.153336 29 6 0 0.910825 9.151732 12.213451 30 6 0 1.253437 8.616106 10.983762 31 6 0 -0.115853 8.912706 14.429323 32 1 0 4.496770 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388620 34 1 0 0.829911 6.474745 4.644886 35 1 0 -0.578253 10.415015 4.498059 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527481 4.685065 9.359733 38 1 0 0.014738 5.481128 11.398199 39 1 0 -0.597048 6.426384 13.577616 40 1 0 1.158855 10.179876 12.450675 41 1 0 1.771684 9.219625 10.249440 42 1 0 5.255218 8.280365 4.805180 43 1 0 5.586401 6.550809 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163767 4.307096 0.981322 0.000000 6 N 7.591473 7.083832 4.047278 4.790700 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814219 12.314221 11.745541 12.724673 11 C 6.831496 6.636555 4.507066 3.998209 3.126589 12 C 6.899405 6.813588 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213672 6.692867 4.943295 5.918781 25 C 3.990885 7.240332 7.745847 6.397005 7.375183 26 C 4.709670 8.104251 9.079973 7.369860 8.334249 27 C 6.083391 9.192952 10.122855 8.699842 9.670897 28 C 6.771022 9.507794 10.014763 9.167002 10.146344 29 C 6.299686 8.789715 8.827934 8.412773 9.382865 30 C 4.983863 7.644914 7.616182 7.029392 7.998894 31 C 8.201207 10.768167 11.271600 10.593330 11.572607 32 H 7.345230 6.948467 5.483656 4.581204 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563259 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064699 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097940 9.415702 7.231901 8.163729 39 H 6.781259 9.945393 11.136430 9.495871 10.454262 40 H 7.123350 9.275187 8.969588 9.025113 9.977520 41 H 4.914456 7.234783 6.692247 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244566 4.046865 11.163286 17 C 6.212259 5.294745 5.184990 4.846560 11.415183 18 C 6.498127 5.967653 5.559061 5.113905 11.273830 19 C 5.737200 5.444178 4.775526 5.062392 11.470371 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364696 3.775943 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211892 10.805456 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601725 13.098208 12.546174 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892768 4.291820 4.494393 4.141985 11.258992 35 H 7.542653 7.051203 6.639949 5.535672 11.013604 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036759 8.013096 8.054161 3.344692 7.737967 38 H 11.858789 9.955407 9.802881 4.102065 5.627721 39 H 13.965203 12.178881 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807015 8.109476 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486377 7.339918 7.198774 27 C 12.588241 12.073658 9.681885 8.584751 8.372974 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841250 7.917957 7.532622 30 C 10.620210 9.802119 7.517130 6.550543 6.205286 31 C 14.306909 13.515004 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605304 7.405461 7.369512 39 H 13.435919 13.014558 10.605654 9.483117 9.308598 40 H 12.417391 11.380488 9.210869 8.390238 7.932175 41 H 9.948690 8.986634 6.786923 5.913916 5.502143 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656899 6.389665 6.669598 6.161578 24 C 4.880499 5.632730 6.062408 6.221653 5.788345 25 C 6.132395 6.712387 6.954226 7.133691 6.846960 26 C 7.190447 7.746779 8.098692 8.397994 8.142806 27 C 8.396747 8.852418 9.070942 9.366362 9.200264 28 C 8.689677 9.057736 9.053344 9.246470 9.153802 29 C 7.843662 8.196905 8.050589 8.119760 8.027967 30 C 6.538187 6.990938 6.941565 6.986792 6.796255 31 C 10.051280 10.348523 10.260615 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100524 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230342 7.850322 8.384962 8.760434 8.453155 39 H 9.249828 9.700174 9.989626 10.349456 10.190789 40 H 8.343221 8.616611 8.292805 8.270869 8.245873 41 H 5.999461 6.438440 6.245526 6.145815 5.942146 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047508 9.483567 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782430 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787013 11.411516 33 H 11.074268 12.194213 12.177219 11.026460 9.779199 34 H 6.994290 8.272505 8.735492 8.028449 6.704189 35 H 8.162300 9.020962 8.932691 7.958676 6.975349 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730526 9.738333 8.632238 7.368979 43 H 8.453561 9.654839 9.879102 8.944833 7.635894 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127850 5.620325 6.061154 0.000000 35 H 10.054887 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052149 7.595450 38 H 4.580447 11.775505 11.294095 6.874520 8.503342 39 H 2.671845 14.059697 13.176113 9.046116 9.917050 40 H 2.673134 13.268597 11.201489 8.646765 8.143521 41 H 4.596566 10.791823 8.889455 6.311286 6.326891 42 H 11.039583 5.196829 2.577239 4.782186 6.219360 43 H 11.231943 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247657 0.000000 39 H 8.319427 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875036 10.707096 8.879298 43 H 3.185546 6.905730 8.517546 10.538174 9.360276 41 42 43 41 H 0.000000 42 H 6.531248 0.000000 43 H 6.982768 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987108560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000044 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3266 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000901 0.000000123 -0.000000280 2 9 0.000000316 0.000001434 -0.000000291 3 9 0.000000831 -0.000000280 0.000000479 4 8 -0.000000483 -0.000000207 -0.000000191 5 1 -0.000000519 0.000000009 0.000000059 6 7 0.000000509 -0.000000394 0.000000139 7 7 -0.000000175 -0.000000400 0.000000046 8 7 0.000000122 -0.000000607 -0.000000027 9 7 -0.000000153 -0.000000107 -0.000000007 10 7 -0.000000069 -0.000000104 -0.000000258 11 6 -0.000000047 -0.000000367 0.000000270 12 6 0.000000524 -0.000000714 0.000000503 13 6 0.000000096 -0.000000791 0.000000240 14 6 0.000000061 -0.000000217 -0.000000115 15 6 0.000000257 0.000000145 -0.000000091 16 6 0.000000094 0.000000749 -0.000000104 17 6 0.000000647 0.000001050 -0.000000028 18 6 0.000000941 0.000000748 0.000000100 19 6 0.000001438 0.000000578 0.000000208 20 6 0.000000929 0.000000120 0.000000095 21 6 0.000000032 -0.000000312 0.000000241 22 6 -0.000000200 -0.000000132 -0.000000076 23 6 -0.000000852 0.000000199 -0.000000339 24 6 -0.000000545 0.000000053 -0.000000138 25 6 -0.000000401 0.000000101 -0.000000123 26 6 -0.000000801 0.000000184 -0.000000333 27 6 -0.000000704 0.000000255 -0.000000161 28 6 -0.000000297 -0.000000072 -0.000000080 29 6 0.000000059 -0.000000066 0.000000117 30 6 0.000000002 -0.000000216 -0.000000004 31 6 -0.000000250 0.000000139 0.000000118 32 1 -0.000000177 -0.000000134 -0.000000037 33 1 0.000000833 -0.000000858 0.000000448 34 1 -0.000000187 0.000000684 -0.000000239 35 1 0.000001162 0.000001285 0.000000068 36 1 0.000000333 -0.000000428 0.000000202 37 1 -0.000001243 0.000000300 -0.000000462 38 1 -0.000001123 0.000000258 -0.000000398 39 1 -0.000000967 0.000000271 -0.000000369 40 1 0.000000403 -0.000000224 0.000000173 41 1 0.000000263 -0.000000182 0.000000113 42 1 0.000000404 -0.000000864 0.000000343 43 1 -0.000000163 -0.000001010 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000487 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 0.000000045 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities 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= 8.19D-12 DEPred=-1.30D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.05530326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A26 2.03701 0.00000 0.00000 0.00000 0.00000 2.03701 A27 2.14991 -0.00000 0.00000 -0.00000 -0.00000 2.14991 A28 1.94121 0.00000 0.00000 0.00000 0.00000 1.94121 A29 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A30 2.10265 -0.00000 0.00000 -0.00000 -0.00000 2.10265 A31 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A32 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A33 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A34 2.11011 -0.00000 0.00000 -0.00000 -0.00000 2.11011 A35 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 A36 2.08343 -0.00000 0.00000 0.00000 0.00000 2.08343 A37 2.01938 0.00000 0.00000 0.00000 0.00000 2.01938 A38 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 A39 2.17784 -0.00000 0.00000 -0.00000 -0.00000 2.17784 A40 2.15206 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A41 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A43 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A44 2.18808 0.00000 0.00000 0.00000 0.00000 2.18808 A45 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 A46 2.15306 0.00000 0.00000 -0.00000 -0.00000 2.15306 A47 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A48 1.93656 0.00000 0.00000 0.00000 0.00000 1.93657 A49 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A50 2.19582 0.00000 0.00000 0.00000 0.00000 2.19582 A51 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A54 2.24710 0.00000 0.00000 -0.00000 -0.00000 2.24710 A55 1.99257 -0.00000 0.00000 -0.00000 -0.00000 1.99257 A56 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A57 2.21387 0.00000 0.00000 -0.00000 -0.00000 2.21387 A58 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A59 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A61 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A62 2.10034 0.00000 0.00000 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D41 2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47416 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11763 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00006 0.00006 -3.11007 D86 0.03157 0.00000 0.00000 0.00006 0.00006 0.03163 D87 0.03280 0.00000 0.00000 0.00007 0.00007 0.03286 D88 -3.10868 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000040 0.000004 NO Predicted change in Energy=-1.310864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295344 7.292381 2 9 0 -1.137256 7.903320 3.757347 3 9 0 3.818469 9.714435 3.897129 4 8 0 3.133853 5.686783 4.876758 5 1 0 3.390435 5.429202 3.965270 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538666 5.974593 2.543781 8 7 0 5.011176 7.105337 3.122088 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404191 9.354718 15.459114 11 6 0 4.766600 6.183696 1.261110 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924872 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051389 4.906473 16 6 0 1.033188 7.531623 4.539911 17 6 0 0.076984 8.365176 4.097103 18 6 0 0.271873 9.797763 4.214317 19 6 0 1.548594 10.216232 4.189086 20 6 0 2.585789 9.405065 4.366256 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314163 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268703 6.511991 11.616547 27 6 0 -0.078710 7.037698 12.848062 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910755 9.151754 12.213420 30 6 0 1.253372 8.616125 10.983733 31 6 0 -0.115867 8.912710 14.429316 32 1 0 4.496749 5.456340 0.509051 33 1 0 5.909640 8.892023 2.388627 34 1 0 0.829905 6.474762 4.644884 35 1 0 -0.578222 10.415046 4.498073 36 1 0 3.615494 8.436261 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014857 5.481085 11.398251 39 1 0 -0.596941 6.426346 13.577662 40 1 0 1.158734 10.179915 12.450621 41 1 0 1.771572 9.219660 10.249391 42 1 0 5.255229 8.280340 4.805183 43 1 0 5.586397 6.550780 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083827 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372874 4.200644 5.166706 10 N 9.355936 11.814199 12.314209 11.745542 12.724673 11 C 6.831498 6.636552 4.507069 3.998211 3.126592 12 C 6.899405 6.813584 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605588 2.336963 3.596614 2.815971 3.210452 17 C 4.713318 1.342805 3.982361 4.138369 4.429027 18 C 5.633796 2.404867 3.561727 5.052714 5.373247 19 C 5.819265 3.570680 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696194 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397005 7.375183 26 C 4.709671 8.104292 9.079973 7.369858 8.334247 27 C 6.083392 9.192982 10.122852 8.699841 9.670895 28 C 6.771022 9.507779 10.014753 9.167003 10.146344 29 C 6.299686 8.789660 8.827917 8.412776 9.382867 30 C 4.983863 7.644858 7.616165 7.029395 7.998896 31 C 8.201207 10.768149 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483659 4.581207 3.629066 33 H 7.405475 7.246356 2.706462 4.916234 4.563259 34 H 3.021476 2.588092 4.470586 2.445987 2.848050 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.098024 9.415708 7.231896 8.163725 39 H 6.781259 9.945450 11.136431 9.495868 10.454259 40 H 7.123350 9.275100 8.969565 9.025117 9.977522 41 H 4.914456 7.234686 6.692222 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675121 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244564 4.046863 11.163275 17 C 6.212255 5.294743 5.184987 4.846557 11.415166 18 C 6.498121 5.967650 5.559057 5.113901 11.273811 19 C 5.737194 5.444177 4.775523 5.062390 11.470357 20 C 4.826488 4.347790 3.566399 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843586 2.833515 4.829293 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141984 11.258983 35 H 7.542647 7.051201 6.639946 5.535669 11.013582 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013099 8.054162 3.344691 7.737967 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965201 12.178878 11.884066 5.842889 3.486026 40 H 12.533816 11.280698 10.550633 4.846734 3.489228 41 H 10.109252 8.807025 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761673 4.990705 3.821323 2.454546 18 C 6.479621 5.908828 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883489 8.486367 7.339915 7.198785 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844645 8.843416 8.523548 29 C 11.984574 11.104844 8.841265 7.917961 7.532607 30 C 10.620211 9.802123 7.517146 6.550547 6.205270 31 C 14.306909 13.515004 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049551 4.422070 34 H 5.199252 5.469878 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314738 7.004034 5.731560 5.879562 38 H 11.217591 11.002630 8.605283 7.405456 7.369534 39 H 13.435918 13.014550 10.605641 9.483114 9.308613 40 H 12.417392 11.380495 9.210893 8.390243 7.932151 41 H 9.948692 8.986642 6.786951 5.913922 5.502112 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656901 6.389666 6.669600 6.161578 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132392 6.712383 6.954221 7.133688 6.846957 26 C 7.190470 7.746812 8.098724 8.398017 8.142818 27 C 8.396764 8.852442 9.070966 9.366379 9.200272 28 C 8.689669 9.057724 9.053331 9.246460 9.153795 29 C 7.843631 8.196858 8.050538 8.119722 8.027944 30 C 6.538154 6.990890 6.941513 6.986753 6.796231 31 C 10.051271 10.348508 10.260598 10.456190 10.431037 32 H 5.705339 6.392947 7.101165 6.700064 5.841424 33 H 5.500772 6.100519 5.994825 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437494 7.258114 7.640158 7.172854 38 H 7.230389 7.850388 8.385027 8.760481 8.453180 39 H 9.249859 9.700218 9.989671 10.349488 10.190806 40 H 8.343173 8.616538 8.292724 8.270808 8.245838 41 H 5.999403 6.438356 6.245432 6.145744 5.942104 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782432 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779202 34 H 6.994313 8.272521 8.735485 8.028422 6.704160 35 H 8.162340 9.020992 8.932675 7.958614 6.975287 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632253 7.368995 43 H 8.453545 9.654829 9.879112 8.944863 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620325 6.061152 0.000000 35 H 10.054867 8.139804 6.990116 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730600 9.760254 5.052150 7.595450 38 H 4.580447 11.775510 11.294082 6.874566 8.503421 39 H 2.671845 14.059701 13.176102 9.046145 9.917107 40 H 2.673134 13.268595 11.201496 8.646723 8.143422 41 H 4.596565 10.791821 8.889464 6.311236 6.326779 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231955 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083758 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875014 10.707081 8.879324 43 H 3.185550 6.905733 8.517511 10.538152 9.360321 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982820 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989321999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000043 0.000034 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2731 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2174 365. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000777 0.000000130 -0.000000282 2 9 0.000000462 0.000001546 -0.000000220 3 9 0.000001192 -0.000000257 0.000000253 4 8 -0.000000501 -0.000000056 -0.000000043 5 1 -0.000000480 -0.000000252 -0.000000289 6 7 0.000000376 -0.000000612 0.000000369 7 7 -0.000000192 -0.000000349 0.000000027 8 7 0.000000209 -0.000000601 0.000000444 9 7 -0.000000152 -0.000000107 -0.000000031 10 7 -0.000000193 0.000000120 0.000000180 11 6 0.000000047 -0.000000285 -0.000000107 12 6 0.000000534 -0.000000634 0.000000148 13 6 0.000000092 -0.000000659 0.000000171 14 6 -0.000000152 -0.000000324 0.000000227 15 6 0.000000425 0.000000118 0.000000208 16 6 0.000000282 0.000000541 -0.000000104 17 6 0.000000381 0.000001001 -0.000000177 18 6 0.000001082 0.000001140 0.000000029 19 6 0.000000885 0.000000440 0.000000229 20 6 0.000000796 0.000000106 0.000000372 21 6 0.000000110 -0.000000160 -0.000000068 22 6 -0.000000330 -0.000000028 -0.000000043 23 6 -0.000000962 0.000000172 -0.000000297 24 6 -0.000000472 0.000000034 -0.000000185 25 6 -0.000000467 -0.000000027 -0.000000154 26 6 -0.000000780 0.000000163 -0.000000229 27 6 -0.000000727 0.000000071 -0.000000349 28 6 -0.000000254 0.000000115 -0.000000097 29 6 0.000000112 -0.000000158 -0.000000015 30 6 0.000000005 0.000000002 0.000000059 31 6 -0.000000141 -0.000000108 -0.000000237 32 1 -0.000000198 -0.000000164 -0.000000000 33 1 0.000000878 -0.000000824 0.000000483 34 1 -0.000000197 0.000000725 -0.000000229 35 1 0.000001245 0.000001144 0.000000043 36 1 0.000000300 -0.000000546 0.000000228 37 1 -0.000001226 0.000000337 -0.000000433 38 1 -0.000001146 0.000000315 -0.000000419 39 1 -0.000001020 0.000000273 -0.000000357 40 1 0.000000444 -0.000000229 0.000000194 41 1 0.000000297 -0.000000242 0.000000159 42 1 0.000000452 -0.000000867 0.000000345 43 1 -0.000000241 -0.000001005 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001546 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000045 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities 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= -1.09D-11 DEPred=-1.31D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.08853078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.367877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295346 7.292385 2 9 0 -1.137263 7.903280 3.757342 3 9 0 3.818444 9.714440 3.897110 4 8 0 3.133866 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357705 7.367967 0.980742 7 7 0 4.538680 5.974598 2.543790 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404173 9.354713 15.459123 11 6 0 4.766614 6.183695 1.261117 12 6 0 5.489159 7.921428 2.171405 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076973 8.365148 4.097096 18 6 0 0.271848 9.797739 4.214304 19 6 0 1.548565 10.216218 4.189072 20 6 0 2.585768 9.405062 4.366245 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263963 6.939208 7.351955 23 6 0 1.049631 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268640 6.512015 11.616520 27 6 0 -0.078769 7.037720 12.848037 28 6 0 0.241593 8.363919 13.153336 29 6 0 0.910826 9.151732 12.213452 30 6 0 1.253438 8.616106 10.983762 31 6 0 -0.115853 8.912706 14.429323 32 1 0 4.496770 5.456332 0.509062 33 1 0 5.909630 8.892038 2.388619 34 1 0 0.829911 6.474745 4.644886 35 1 0 -0.578253 10.415015 4.498059 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527482 4.685065 9.359734 38 1 0 0.014735 5.481129 11.398198 39 1 0 -0.597051 6.426385 13.577614 40 1 0 1.158858 10.179875 12.450676 41 1 0 1.771686 9.219624 10.249441 42 1 0 5.255218 8.280365 4.805179 43 1 0 5.586401 6.550810 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083832 4.047278 4.790700 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814218 12.314221 11.745541 12.724673 11 C 6.831496 6.636555 4.507066 3.998209 3.126589 12 C 6.899405 6.813588 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213672 6.692867 4.943295 5.918781 25 C 3.990885 7.240332 7.745848 6.397005 7.375183 26 C 4.709670 8.104249 9.079973 7.369860 8.334249 27 C 6.083391 9.192950 10.122855 8.699842 9.670897 28 C 6.771022 9.507793 10.014763 9.167002 10.146344 29 C 6.299686 8.789715 8.827934 8.412773 9.382865 30 C 4.983863 7.644915 7.616182 7.029392 7.998894 31 C 8.201207 10.768166 11.271601 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563259 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064699 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097938 9.415702 7.231901 8.163729 39 H 6.781259 9.945391 11.136430 9.495871 10.454262 40 H 7.123350 9.275188 8.969589 9.025113 9.977520 41 H 4.914456 7.234784 6.692247 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244566 4.046865 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415182 18 C 6.498127 5.967653 5.559061 5.113905 11.273829 19 C 5.737200 5.444178 4.775526 5.062392 11.470371 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364695 3.775943 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569922 7.250391 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211892 10.805456 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148963 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522955 34 H 5.892768 4.291820 4.494393 4.141984 11.258992 35 H 7.542653 7.051203 6.639949 5.535672 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013096 8.054161 3.344692 7.737967 38 H 11.858789 9.955407 9.802882 4.102065 5.627721 39 H 13.965203 12.178881 11.884074 5.842890 3.486026 40 H 12.533816 11.280689 10.550620 4.846733 3.489227 41 H 10.109251 8.807015 8.109476 2.452349 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486377 7.339918 7.198774 27 C 12.588241 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841250 7.917957 7.532623 30 C 10.620209 9.802119 7.517130 6.550543 6.205287 31 C 14.306909 13.515004 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049554 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002639 8.605304 7.405461 7.369511 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380488 9.210869 8.390238 7.932175 41 H 9.948690 8.986634 6.786922 5.913916 5.502143 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389665 6.669598 6.161578 24 C 4.880498 5.632730 6.062408 6.221653 5.788345 25 C 6.132394 6.712386 6.954226 7.133691 6.846960 26 C 7.190446 7.746778 8.098690 8.397994 8.142805 27 C 8.396746 8.852417 9.070941 9.366361 9.200264 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843662 8.196905 8.050589 8.119760 8.027967 30 C 6.538187 6.990938 6.941566 6.986792 6.796255 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100524 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230341 7.850320 8.384960 8.760433 8.453154 39 H 9.249827 9.700172 9.989624 10.349455 10.190789 40 H 8.343222 8.616612 8.292806 8.270870 8.245873 41 H 5.999462 6.438442 6.245527 6.145816 5.942147 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787013 11.411516 33 H 11.074269 12.194213 12.177220 11.026460 9.779199 34 H 6.994290 8.272504 8.735491 8.028449 6.704189 35 H 8.162298 9.020960 8.932690 7.958676 6.975350 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730526 9.738333 8.632238 7.368979 43 H 8.453561 9.654840 9.879102 8.944833 7.635893 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127849 5.620325 6.061154 0.000000 35 H 10.054887 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595450 38 H 4.580447 11.775505 11.294095 6.874518 8.503339 39 H 2.671845 14.059697 13.176113 9.046115 9.917048 40 H 2.673134 13.268597 11.201489 8.646766 8.143523 41 H 4.596566 10.791823 8.889455 6.311287 6.326893 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231943 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247657 0.000000 39 H 8.319428 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875037 10.707097 8.879298 43 H 3.185546 6.905730 8.517547 10.538175 9.360275 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982767 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987222560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000045 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2104 372. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000903 0.000000123 -0.000000279 2 9 0.000000308 0.000001431 -0.000000294 3 9 0.000000823 -0.000000278 0.000000485 4 8 -0.000000481 -0.000000206 -0.000000190 5 1 -0.000000521 0.000000008 0.000000059 6 7 0.000000514 -0.000000382 0.000000146 7 7 -0.000000179 -0.000000408 0.000000051 8 7 0.000000125 -0.000000602 -0.000000058 9 7 -0.000000152 -0.000000107 -0.000000004 10 7 -0.000000065 -0.000000108 -0.000000268 11 6 -0.000000049 -0.000000370 0.000000278 12 6 0.000000527 -0.000000709 0.000000512 13 6 0.000000096 -0.000000792 0.000000245 14 6 0.000000063 -0.000000221 -0.000000116 15 6 0.000000250 0.000000149 -0.000000086 16 6 0.000000089 0.000000751 -0.000000106 17 6 0.000000662 0.000001049 -0.000000024 18 6 0.000000945 0.000000751 0.000000104 19 6 0.000001447 0.000000562 0.000000213 20 6 0.000000925 0.000000130 0.000000077 21 6 0.000000034 -0.000000311 0.000000240 22 6 -0.000000206 -0.000000134 -0.000000079 23 6 -0.000000851 0.000000201 -0.000000339 24 6 -0.000000548 0.000000052 -0.000000138 25 6 -0.000000399 0.000000104 -0.000000124 26 6 -0.000000802 0.000000185 -0.000000331 27 6 -0.000000703 0.000000263 -0.000000156 28 6 -0.000000298 -0.000000076 -0.000000080 29 6 0.000000055 -0.000000068 0.000000123 30 6 0.000000002 -0.000000219 -0.000000004 31 6 -0.000000251 0.000000142 0.000000122 32 1 -0.000000178 -0.000000137 -0.000000039 33 1 0.000000830 -0.000000865 0.000000446 34 1 -0.000000187 0.000000685 -0.000000239 35 1 0.000001160 0.000001289 0.000000067 36 1 0.000000334 -0.000000427 0.000000203 37 1 -0.000001243 0.000000300 -0.000000462 38 1 -0.000001122 0.000000255 -0.000000398 39 1 -0.000000966 0.000000271 -0.000000370 40 1 0.000000403 -0.000000224 0.000000172 41 1 0.000000262 -0.000000181 0.000000112 42 1 0.000000403 -0.000000864 0.000000342 43 1 -0.000000161 -0.000001010 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000047 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities 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= 2.27D-11 DEPred=-1.37D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.22122123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11763 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00007 0.00007 -3.11007 D86 0.03157 0.00000 0.00000 0.00007 0.00007 0.03164 D87 0.03279 0.00000 0.00000 0.00007 0.00007 0.03286 D88 -3.10868 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.424622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137256 7.903320 3.757347 3 9 0 3.818470 9.714435 3.897129 4 8 0 3.133853 5.686783 4.876757 5 1 0 3.390434 5.429202 3.965270 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538666 5.974594 2.543781 8 7 0 5.011175 7.105337 3.122088 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404192 9.354718 15.459113 11 6 0 4.766599 6.183696 1.261109 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924872 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051389 4.906473 16 6 0 1.033188 7.531624 4.539912 17 6 0 0.076984 8.365176 4.097103 18 6 0 0.271873 9.797764 4.214317 19 6 0 1.548595 10.216232 4.189087 20 6 0 2.585789 9.405065 4.366256 21 6 0 3.014542 7.630046 6.283713 22 6 0 2.263964 6.939202 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268705 6.511990 11.616547 27 6 0 -0.078709 7.037698 12.848062 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910753 9.151754 12.213419 30 6 0 1.253371 8.616126 10.983732 31 6 0 -0.115868 8.912711 14.429315 32 1 0 4.496749 5.456340 0.509050 33 1 0 5.909640 8.892023 2.388627 34 1 0 0.829904 6.474763 4.644884 35 1 0 -0.578222 10.415047 4.498074 36 1 0 3.615495 8.436261 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014860 5.481084 11.398252 39 1 0 -0.596939 6.426345 13.577663 40 1 0 1.158731 10.179916 12.450620 41 1 0 1.771570 9.219661 10.249390 42 1 0 5.255230 8.280339 4.805183 43 1 0 5.586396 6.550779 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083828 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372874 4.200644 5.166706 10 N 9.355936 11.814198 12.314209 11.745542 12.724673 11 C 6.831498 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813585 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596614 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138369 4.429027 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041729 4.696193 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397006 7.375183 26 C 4.709671 8.104292 9.079973 7.369858 8.334247 27 C 6.083392 9.192983 10.122852 8.699841 9.670895 28 C 6.771022 9.507779 10.014753 9.167003 10.146344 29 C 6.299686 8.789658 8.827917 8.412776 9.382867 30 C 4.983863 7.644856 7.616164 7.029395 7.998896 31 C 8.201207 10.768148 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483659 4.581207 3.629066 33 H 7.405475 7.246356 2.706462 4.916234 4.563259 34 H 3.021477 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.098026 9.415708 7.231896 8.163725 39 H 6.781259 9.945451 11.136431 9.495868 10.454259 40 H 7.123350 9.275098 8.969565 9.025117 9.977522 41 H 4.914456 7.234683 6.692221 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675121 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235972 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819151 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244564 4.046863 11.163274 17 C 6.212255 5.294743 5.184987 4.846557 11.415165 18 C 6.498122 5.967650 5.559057 5.113901 11.273810 19 C 5.737194 5.444176 4.775523 5.062390 11.470357 20 C 4.826488 4.347790 3.566399 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843587 2.833515 4.829293 31 C 14.601725 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141983 11.258982 35 H 7.542647 7.051200 6.639946 5.535669 11.013581 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013099 8.054162 3.344691 7.737967 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965201 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280699 10.550634 4.846734 3.489228 41 H 10.109252 8.807025 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761674 4.990705 3.821323 2.454546 18 C 6.479621 5.908828 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198786 27 C 12.588241 12.073653 9.681879 8.584749 8.372982 28 C 12.909457 12.179307 9.844646 8.843416 8.523548 29 C 11.984574 11.104844 8.841266 7.917961 7.532607 30 C 10.620211 9.802123 7.517146 6.550547 6.205269 31 C 14.306909 13.515004 11.200011 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049551 4.422070 34 H 5.199252 5.469878 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314738 7.004034 5.731560 5.879562 38 H 11.217591 11.002629 8.605283 7.405456 7.369535 39 H 13.435918 13.014550 10.605641 9.483114 9.308613 40 H 12.417393 11.380495 9.210894 8.390243 7.932150 41 H 9.948692 8.986642 6.786952 5.913923 5.502111 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656901 6.389666 6.669600 6.161578 24 C 4.880499 5.632729 6.062406 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190470 7.746812 8.098724 8.398018 8.142818 27 C 8.396764 8.852442 9.070966 9.366379 9.200272 28 C 8.689669 9.057723 9.053330 9.246459 9.153795 29 C 7.843630 8.196857 8.050536 8.119721 8.027944 30 C 6.538153 6.990888 6.941512 6.986752 6.796230 31 C 10.051270 10.348507 10.260597 10.456189 10.431036 32 H 5.705339 6.392947 7.101164 6.700064 5.841424 33 H 5.500773 6.100519 5.994825 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437494 7.258114 7.640158 7.172854 38 H 7.230390 7.850390 8.385028 8.760481 8.453181 39 H 9.249859 9.700219 9.989671 10.349489 10.190806 40 H 8.343172 8.616536 8.292722 8.270807 8.245837 41 H 5.999402 6.438354 6.245430 6.145743 5.942103 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320165 6.782433 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141674 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779203 34 H 6.994313 8.272521 8.735485 8.028421 6.704159 35 H 8.162340 9.020992 8.932674 7.958612 6.975285 36 H 6.258311 7.315365 7.290566 6.190839 4.903156 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632254 7.368996 43 H 8.453545 9.654829 9.879113 8.944864 7.635925 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620325 6.061152 0.000000 35 H 10.054866 8.139804 6.990116 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129430 37 H 6.632312 9.730600 9.760254 5.052150 7.595450 38 H 4.580447 11.775511 11.294082 6.874566 8.503422 39 H 2.671845 14.059701 13.176102 9.046146 9.917107 40 H 2.673134 13.268595 11.201496 8.646722 8.143419 41 H 4.596565 10.791821 8.889464 6.311235 6.326777 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231955 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500088 6.336046 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875013 10.707080 8.879324 43 H 3.185550 6.905733 8.517510 10.538152 9.360322 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982821 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989373746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000045 0.000036 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2458 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2282 1521. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000774 0.000000133 -0.000000285 2 9 0.000000469 0.000001549 -0.000000217 3 9 0.000001200 -0.000000256 0.000000247 4 8 -0.000000501 -0.000000052 -0.000000038 5 1 -0.000000478 -0.000000255 -0.000000296 6 7 0.000000369 -0.000000625 0.000000366 7 7 -0.000000188 -0.000000343 0.000000026 8 7 0.000000203 -0.000000607 0.000000471 9 7 -0.000000152 -0.000000108 -0.000000034 10 7 -0.000000196 0.000000126 0.000000191 11 6 0.000000053 -0.000000277 -0.000000119 12 6 0.000000534 -0.000000637 0.000000137 13 6 0.000000093 -0.000000656 0.000000169 14 6 -0.000000154 -0.000000330 0.000000232 15 6 0.000000430 0.000000118 0.000000213 16 6 0.000000287 0.000000537 -0.000000104 17 6 0.000000369 0.000001003 -0.000000181 18 6 0.000001079 0.000001142 0.000000025 19 6 0.000000871 0.000000444 0.000000228 20 6 0.000000799 0.000000102 0.000000385 21 6 0.000000108 -0.000000157 -0.000000076 22 6 -0.000000329 -0.000000026 -0.000000039 23 6 -0.000000965 0.000000170 -0.000000295 24 6 -0.000000469 0.000000035 -0.000000186 25 6 -0.000000470 -0.000000031 -0.000000153 26 6 -0.000000780 0.000000162 -0.000000227 27 6 -0.000000727 0.000000063 -0.000000356 28 6 -0.000000252 0.000000120 -0.000000097 29 6 0.000000115 -0.000000159 -0.000000021 30 6 0.000000005 0.000000008 0.000000060 31 6 -0.000000140 -0.000000112 -0.000000242 32 1 -0.000000197 -0.000000163 0.000000003 33 1 0.000000880 -0.000000819 0.000000484 34 1 -0.000000197 0.000000726 -0.000000228 35 1 0.000001248 0.000001140 0.000000043 36 1 0.000000299 -0.000000548 0.000000228 37 1 -0.000001227 0.000000338 -0.000000432 38 1 -0.000001147 0.000000317 -0.000000420 39 1 -0.000001022 0.000000273 -0.000000356 40 1 0.000000445 -0.000000228 0.000000195 41 1 0.000000297 -0.000000243 0.000000161 42 1 0.000000453 -0.000000867 0.000000346 43 1 -0.000000243 -0.000001004 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001549 RMS 0.000000489 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 0.000000048 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities 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= -2.91D-11 DEPred=-1.42D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.30464024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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2.18808 -0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 A46 2.15306 -0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 -0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 0.00000 0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A57 2.21387 -0.00000 0.00000 0.00000 0.00000 2.21387 A58 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 -0.00000 -0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 -0.00000 -0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 -0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 -0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47415 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24418 0.00000 0.00000 0.00001 0.00001 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 -0.00000 -0.00000 -0.03825 D63 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00001 -0.00001 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00000 -0.00000 -0.11764 D76 2.99893 -0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21629 -0.00000 0.00000 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0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.488548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683762 5.295346 7.292385 2 9 0 -1.137263 7.903279 3.757342 3 9 0 3.818444 9.714440 3.897110 4 8 0 3.133867 5.686787 4.876763 5 1 0 3.390452 5.429204 3.965277 6 7 0 5.357704 7.367967 0.980742 7 7 0 4.538680 5.974599 2.543790 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005101 7.550187 8.468286 10 7 0 -0.404173 9.354713 15.459123 11 6 0 4.766614 6.183695 1.261117 12 6 0 5.489158 7.921428 2.171405 13 6 0 4.924871 7.275103 4.562739 14 6 0 3.516370 7.001182 5.052424 15 6 0 2.372897 8.051388 4.906470 16 6 0 1.033185 7.531607 4.539909 17 6 0 0.076972 8.365148 4.097096 18 6 0 0.271847 9.797738 4.214304 19 6 0 1.548565 10.216217 4.189072 20 6 0 2.585768 9.405062 4.366245 21 6 0 3.014536 7.630056 6.283711 22 6 0 2.263963 6.939208 7.351955 23 6 0 1.049632 5.495461 8.874055 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268638 6.512016 11.616519 27 6 0 -0.078771 7.037721 12.848036 28 6 0 0.241593 8.363919 13.153336 29 6 0 0.910828 9.151731 12.213453 30 6 0 1.253440 8.616105 10.983763 31 6 0 -0.115853 8.912706 14.429323 32 1 0 4.496770 5.456332 0.509062 33 1 0 5.909630 8.892039 2.388619 34 1 0 0.829911 6.474744 4.644887 35 1 0 -0.578254 10.415014 4.498059 36 1 0 3.615482 8.436276 6.690832 37 1 0 0.527483 4.685065 9.359734 38 1 0 0.014733 5.481130 11.398197 39 1 0 -0.597054 6.426386 13.577613 40 1 0 1.158860 10.179874 12.450677 41 1 0 1.771689 9.219623 10.249442 42 1 0 5.255218 8.280365 4.805179 43 1 0 5.586402 6.550810 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083832 4.047278 4.790699 4.066489 7 N 5.582213 6.116277 4.041860 2.738449 1.906963 8 N 5.633753 6.232462 2.971637 2.935216 2.479351 9 N 2.563262 5.673810 5.372881 4.200644 5.166707 10 N 9.355936 11.814218 12.314221 11.745541 12.724673 11 C 6.831495 6.636555 4.507066 3.998209 3.126588 12 C 6.899405 6.813588 2.997372 4.226107 3.719371 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210453 17 C 4.713313 1.342804 3.982360 4.138369 4.429028 18 C 5.633793 2.404866 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218727 22 C 1.744267 5.041727 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087742 4.512093 5.438744 24 C 2.544561 6.213672 6.692868 4.943295 5.918781 25 C 3.990885 7.240331 7.745848 6.397005 7.375183 26 C 4.709670 8.104248 9.079973 7.369860 8.334249 27 C 6.083391 9.192949 10.122855 8.699842 9.670897 28 C 6.771022 9.507793 10.014763 9.167002 10.146344 29 C 6.299686 8.789716 8.827935 8.412773 9.382865 30 C 4.983863 7.644916 7.616182 7.029392 7.998894 31 C 8.201207 10.768166 11.271601 10.593330 11.572607 32 H 7.345229 6.948467 5.483656 4.581203 3.629062 33 H 7.405476 7.246361 2.706464 4.916234 4.563259 34 H 3.021471 2.588092 4.470584 2.445987 2.848051 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064699 37 H 2.446090 6.671962 8.121903 5.281450 6.152277 38 H 4.435974 8.097935 9.415702 7.231901 8.163729 39 H 6.781259 9.945389 11.136430 9.495871 10.454262 40 H 7.123350 9.275190 8.969589 9.025113 9.977520 41 H 4.914456 7.234786 6.692248 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244566 4.046865 11.163285 17 C 6.212259 5.294745 5.184990 4.846560 11.415182 18 C 6.498127 5.967653 5.559061 5.113905 11.273829 19 C 5.737200 5.444178 4.775526 5.062392 11.470371 20 C 4.826492 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364695 3.775943 2.407843 9.942343 22 C 7.095592 5.405854 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167335 2.302057 7.769845 24 C 9.314501 7.569922 7.250390 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387464 26 C 11.821633 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341454 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805455 10.181032 4.217659 3.507820 30 C 10.884083 9.434167 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546175 6.472161 1.157145 32 H 2.148963 2.100112 3.132379 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291820 4.494393 4.141984 11.258991 35 H 7.542653 7.051204 6.639949 5.535672 11.013603 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013095 8.054160 3.344692 7.737967 38 H 11.858789 9.955407 9.802882 4.102065 5.627721 39 H 13.965203 12.178881 11.884074 5.842890 3.486026 40 H 12.533816 11.280689 10.550620 4.846733 3.489227 41 H 10.109251 8.807015 8.109475 2.452349 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111542 43 H 4.152065 2.772482 2.082459 5.053927 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744128 4.148319 2.689486 1.559411 0.000000 16 C 5.148382 5.061371 3.900197 2.590411 1.483027 17 C 5.898665 5.761678 4.990705 3.821323 2.454547 18 C 6.479626 5.908834 5.304312 4.364642 2.818377 19 C 5.932116 4.986514 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063995 4.791332 4.901584 24 C 8.811844 8.385927 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486378 7.339918 7.198773 27 C 12.588240 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844641 8.843415 8.523552 29 C 11.984572 11.104840 8.841249 7.917957 7.532623 30 C 10.620209 9.802119 7.517129 6.550543 6.205287 31 C 14.306909 13.515004 11.200005 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049554 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263030 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002640 8.605305 7.405461 7.369511 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380488 9.210868 8.390238 7.932176 41 H 9.948690 8.986634 6.786922 5.913916 5.502144 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788630 5.656898 6.389665 6.669598 6.161578 24 C 4.880498 5.632729 6.062408 6.221653 5.788345 25 C 6.132394 6.712386 6.954226 7.133691 6.846960 26 C 7.190445 7.746777 8.098689 8.397993 8.142805 27 C 8.396746 8.852416 9.070940 9.366361 9.200263 28 C 8.689676 9.057735 9.053344 9.246470 9.153802 29 C 7.843663 8.196906 8.050590 8.119761 8.027967 30 C 6.538188 6.990939 6.941567 6.986793 6.796255 31 C 10.051280 10.348522 10.260614 10.456202 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500776 6.100525 5.994832 4.900405 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377975 3.701235 2.720765 37 H 5.620431 6.437494 7.258115 7.640157 7.172855 38 H 7.230339 7.850318 8.384959 8.760432 8.453154 39 H 9.249826 9.700170 9.989623 10.349454 10.190788 40 H 8.343223 8.616613 8.292808 8.270871 8.245874 41 H 5.999463 6.438443 6.245529 6.145817 5.942148 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014570 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346624 4.736675 6.078039 35 H 4.883920 5.320164 6.782429 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719954 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051761 4.063336 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654239 12.787013 11.411516 33 H 11.074269 12.194213 12.177220 11.026460 9.779199 34 H 6.994289 8.272503 8.735491 8.028449 6.704189 35 H 8.162297 9.020959 8.932690 7.958677 6.975351 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730527 9.738333 8.632237 7.368979 43 H 8.453562 9.654840 9.879102 8.944832 7.635893 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127849 5.620325 6.061155 0.000000 35 H 10.054887 8.139809 6.990123 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632313 9.730595 9.760255 5.052148 7.595450 38 H 4.580447 11.775505 11.294096 6.874517 8.503337 39 H 2.671845 14.059696 13.176114 9.046114 9.917046 40 H 2.673134 13.268597 11.201489 8.646766 8.143524 41 H 4.596566 10.791823 8.889455 6.311288 6.326895 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231943 4.791813 3.555714 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247657 0.000000 39 H 8.319428 4.699712 2.453090 0.000000 40 H 6.500073 6.336048 4.949237 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875037 10.707097 8.879298 43 H 3.185546 6.905730 8.517548 10.538176 9.360274 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982766 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987257557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000047 -0.000037 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 764 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000905 0.000000122 -0.000000278 2 9 0.000000302 0.000001427 -0.000000297 3 9 0.000000815 -0.000000278 0.000000492 4 8 -0.000000480 -0.000000209 -0.000000192 5 1 -0.000000522 0.000000011 0.000000064 6 7 0.000000519 -0.000000372 0.000000149 7 7 -0.000000181 -0.000000415 0.000000054 8 7 0.000000126 -0.000000598 -0.000000083 9 7 -0.000000151 -0.000000106 -0.000000001 10 7 -0.000000062 -0.000000114 -0.000000279 11 6 -0.000000052 -0.000000374 0.000000288 12 6 0.000000530 -0.000000706 0.000000522 13 6 0.000000097 -0.000000794 0.000000249 14 6 0.000000067 -0.000000221 -0.000000121 15 6 0.000000245 0.000000152 -0.000000088 16 6 0.000000085 0.000000755 -0.000000106 17 6 0.000000674 0.000001050 -0.000000021 18 6 0.000000945 0.000000747 0.000000107 19 6 0.000001460 0.000000557 0.000000214 20 6 0.000000925 0.000000134 0.000000064 21 6 0.000000034 -0.000000313 0.000000244 22 6 -0.000000206 -0.000000137 -0.000000082 23 6 -0.000000848 0.000000203 -0.000000340 24 6 -0.000000550 0.000000051 -0.000000138 25 6 -0.000000397 0.000000108 -0.000000124 26 6 -0.000000803 0.000000185 -0.000000332 27 6 -0.000000702 0.000000271 -0.000000150 28 6 -0.000000299 -0.000000080 -0.000000080 29 6 0.000000052 -0.000000068 0.000000128 30 6 0.000000002 -0.000000224 -0.000000005 31 6 -0.000000252 0.000000146 0.000000128 32 1 -0.000000178 -0.000000138 -0.000000041 33 1 0.000000827 -0.000000869 0.000000444 34 1 -0.000000187 0.000000684 -0.000000239 35 1 0.000001158 0.000001292 0.000000067 36 1 0.000000335 -0.000000425 0.000000203 37 1 -0.000001243 0.000000299 -0.000000463 38 1 -0.000001121 0.000000253 -0.000000398 39 1 -0.000000964 0.000000271 -0.000000371 40 1 0.000000402 -0.000000224 0.000000171 41 1 0.000000262 -0.000000179 0.000000111 42 1 0.000000402 -0.000000864 0.000000341 43 1 -0.000000158 -0.000001010 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001460 RMS 0.000000488 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 0.000000049 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities 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= 2.50D-11 DEPred=-1.49D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.44171811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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2.45216 0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 -0.00000 -0.00000 0.28074 D49 -0.28243 -0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 -0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 -0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 -0.00000 -0.00000 -0.83836 D53 0.07592 -0.00000 0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51423 0.00000 0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 -0.00000 0.00000 -0.00001 -0.00001 1.24418 D58 -2.05061 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 0.00000 0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 0.00000 0.00000 0.00000 0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27168 D72 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11764 0.00000 0.00000 0.00000 0.00000 -0.11763 D76 2.99893 0.00000 0.00000 0.00000 0.00000 2.99893 D77 1.21629 0.00000 0.00000 0.00000 0.00000 1.21629 D78 -1.95033 0.00000 0.00000 0.00000 0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40551 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13953 D84 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11014 0.00000 0.00000 0.00007 0.00007 -3.11007 D86 0.03157 0.00000 0.00000 0.00007 0.00007 0.03164 D87 0.03279 0.00000 0.00000 0.00007 0.00007 0.03287 D88 -3.10869 0.00000 0.00000 0.00007 0.00007 -3.10861 D89 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00352 0.00000 0.00000 0.00001 0.00001 0.00353 D91 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D92 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13818 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.566928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137256 7.903322 3.757348 3 9 0 3.818470 9.714435 3.897129 4 8 0 3.133852 5.686783 4.876757 5 1 0 3.390433 5.429202 3.965269 6 7 0 5.357701 7.367965 0.980740 7 7 0 4.538665 5.974593 2.543780 8 7 0 5.011175 7.105336 3.122088 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404192 9.354718 15.459113 11 6 0 4.766599 6.183696 1.261109 12 6 0 5.489161 7.921417 2.171407 13 6 0 4.924872 7.275081 4.562738 14 6 0 3.516369 7.001173 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531624 4.539912 17 6 0 0.076984 8.365177 4.097103 18 6 0 0.271874 9.797765 4.214318 19 6 0 1.548596 10.216233 4.189087 20 6 0 2.585790 9.405065 4.366257 21 6 0 3.014542 7.630046 6.283713 22 6 0 2.263964 6.939201 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268706 6.511990 11.616548 27 6 0 -0.078707 7.037697 12.848063 28 6 0 0.241583 8.363920 13.153330 29 6 0 0.910751 9.151755 12.213418 30 6 0 1.253369 8.616126 10.983731 31 6 0 -0.115868 8.912711 14.429315 32 1 0 4.496748 5.456341 0.509050 33 1 0 5.909641 8.892022 2.388627 34 1 0 0.829904 6.474763 4.644884 35 1 0 -0.578221 10.415048 4.498075 36 1 0 3.615495 8.436260 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014863 5.481083 11.398253 39 1 0 -0.596936 6.426344 13.577664 40 1 0 1.158727 10.179917 12.450618 41 1 0 1.771566 9.219662 10.249389 42 1 0 5.255230 8.280339 4.805183 43 1 0 5.586396 6.550778 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278153 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591475 7.083828 4.047280 4.790702 4.066492 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673808 5.372874 4.200644 5.166706 10 N 9.355936 11.814197 12.314209 11.745542 12.724673 11 C 6.831499 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813585 2.997372 4.226108 3.719373 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596614 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138369 4.429027 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041728 4.696193 2.907209 3.875393 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692861 4.943295 5.918780 25 C 3.990885 7.240327 7.745840 6.397006 7.375183 26 C 4.709671 8.104293 9.079973 7.369858 8.334247 27 C 6.083392 9.192983 10.122852 8.699841 9.670895 28 C 6.771022 9.507778 10.014753 9.167003 10.146344 29 C 6.299686 8.789656 8.827916 8.412776 9.382867 30 C 4.983863 7.644854 7.616164 7.029396 7.998896 31 C 8.201207 10.768147 11.271589 10.593331 11.572607 32 H 7.345234 6.948464 5.483659 4.581207 3.629066 33 H 7.405475 7.246356 2.706462 4.916234 4.563259 34 H 3.021477 2.588092 4.470586 2.445987 2.848049 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736156 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152277 38 H 4.435974 8.098028 9.415708 7.231895 8.163725 39 H 6.781259 9.945452 11.136431 9.495868 10.454259 40 H 7.123350 9.275095 8.969564 9.025118 9.977523 41 H 4.914456 7.234680 6.692220 6.572840 7.515216 42 H 5.277483 6.488758 2.223842 3.351403 3.508832 43 H 4.675120 6.978205 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708910 14.235972 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306698 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819150 3.322576 3.615662 10.989502 16 C 5.603204 4.324032 4.244564 4.046863 11.163274 17 C 6.212255 5.294742 5.184987 4.846557 11.415164 18 C 6.498121 5.967650 5.559057 5.113901 11.273809 19 C 5.737194 5.444176 4.775523 5.062390 11.470356 20 C 4.826488 4.347790 3.566399 4.539212 11.488863 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405856 5.046439 1.298653 8.870163 23 C 9.185324 7.243985 7.167335 2.302057 7.769844 24 C 9.314501 7.569925 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884083 9.434174 8.843587 2.833515 4.829293 31 C 14.601725 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892767 4.291820 4.494392 4.141983 11.258982 35 H 7.542647 7.051200 6.639946 5.535668 11.013580 36 H 6.064794 4.910205 4.056506 2.556918 9.689383 37 H 10.036760 8.013099 8.054162 3.344691 7.737966 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965201 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280699 10.550634 4.846734 3.489228 41 H 10.109252 8.807026 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898662 5.761674 4.990705 3.821323 2.454546 18 C 6.479621 5.908828 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869494 2.619200 2.688720 23 C 8.499793 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385925 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198786 27 C 12.588241 12.073653 9.681878 8.584749 8.372982 28 C 12.909457 12.179307 9.844646 8.843416 8.523548 29 C 11.984574 11.104844 8.841266 7.917961 7.532606 30 C 10.620211 9.802123 7.517147 6.550547 6.205269 31 C 14.306909 13.515004 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049551 4.422070 34 H 5.199252 5.469878 4.173250 2.767723 2.221494 35 H 7.546482 6.960223 6.336213 5.359805 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314738 7.004034 5.731560 5.879563 38 H 11.217591 11.002629 8.605282 7.405456 7.369535 39 H 13.435918 13.014550 10.605640 9.483114 9.308613 40 H 12.417393 11.380495 9.210895 8.390244 7.932149 41 H 9.948692 8.986642 6.786953 5.913923 5.502110 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669600 6.161578 24 C 4.880499 5.632729 6.062406 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190471 7.746813 8.098725 8.398018 8.142818 27 C 8.396765 8.852442 9.070967 9.366380 9.200272 28 C 8.689668 9.057723 9.053329 9.246459 9.153794 29 C 7.843629 8.196855 8.050534 8.119720 8.027943 30 C 6.538152 6.990887 6.941510 6.986751 6.796230 31 C 10.051270 10.348506 10.260596 10.456189 10.431036 32 H 5.705339 6.392947 7.101164 6.700064 5.841424 33 H 5.500773 6.100519 5.994825 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437495 7.258114 7.640158 7.172854 38 H 7.230391 7.850391 8.385030 8.760483 8.453181 39 H 9.249860 9.700220 9.989672 10.349490 10.190807 40 H 8.343171 8.616534 8.292720 8.270805 8.245836 41 H 5.999400 6.438351 6.245427 6.145741 5.942102 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047512 9.483569 10.918474 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078037 35 H 4.883921 5.320165 6.782433 6.368731 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141674 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051763 4.063338 6.029627 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194205 12.177217 11.026463 9.779203 34 H 6.994314 8.272521 8.735484 8.028420 6.704158 35 H 8.162341 9.020993 8.932673 7.958610 6.975283 36 H 6.258311 7.315365 7.290566 6.190839 4.903157 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632254 7.368996 43 H 8.453545 9.654829 9.879113 8.944865 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620325 6.061152 0.000000 35 H 10.054865 8.139804 6.990116 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129430 37 H 6.632312 9.730600 9.760254 5.052150 7.595450 38 H 4.580447 11.775511 11.294081 6.874568 8.503424 39 H 2.671845 14.059701 13.176102 9.046146 9.917109 40 H 2.673134 13.268595 11.201496 8.646720 8.143416 41 H 4.596565 10.791821 8.889465 6.311233 6.326773 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231956 4.791812 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500088 6.336046 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875013 10.707080 8.879325 43 H 3.185550 6.905733 8.517509 10.538151 9.360323 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982823 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989436722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000048 0.000038 -0.000025 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000771 0.000000134 -0.000000286 2 9 0.000000475 0.000001553 -0.000000215 3 9 0.000001210 -0.000000256 0.000000240 4 8 -0.000000502 -0.000000048 -0.000000034 5 1 -0.000000477 -0.000000259 -0.000000304 6 7 0.000000363 -0.000000636 0.000000366 7 7 -0.000000186 -0.000000338 0.000000024 8 7 0.000000201 -0.000000611 0.000000494 9 7 -0.000000151 -0.000000108 -0.000000035 10 7 -0.000000199 0.000000132 0.000000203 11 6 0.000000058 -0.000000271 -0.000000131 12 6 0.000000533 -0.000000639 0.000000126 13 6 0.000000093 -0.000000653 0.000000167 14 6 -0.000000158 -0.000000335 0.000000238 15 6 0.000000435 0.000000117 0.000000219 16 6 0.000000292 0.000000532 -0.000000103 17 6 0.000000359 0.000001003 -0.000000185 18 6 0.000001080 0.000001148 0.000000021 19 6 0.000000857 0.000000445 0.000000228 20 6 0.000000798 0.000000100 0.000000395 21 6 0.000000108 -0.000000154 -0.000000085 22 6 -0.000000330 -0.000000024 -0.000000036 23 6 -0.000000968 0.000000168 -0.000000293 24 6 -0.000000467 0.000000035 -0.000000187 25 6 -0.000000472 -0.000000035 -0.000000154 26 6 -0.000000779 0.000000162 -0.000000225 27 6 -0.000000728 0.000000055 -0.000000363 28 6 -0.000000251 0.000000125 -0.000000098 29 6 0.000000118 -0.000000161 -0.000000027 30 6 0.000000005 0.000000013 0.000000061 31 6 -0.000000137 -0.000000118 -0.000000248 32 1 -0.000000197 -0.000000162 0.000000005 33 1 0.000000882 -0.000000815 0.000000486 34 1 -0.000000197 0.000000726 -0.000000228 35 1 0.000001250 0.000001136 0.000000043 36 1 0.000000298 -0.000000550 0.000000229 37 1 -0.000001227 0.000000339 -0.000000432 38 1 -0.000001147 0.000000319 -0.000000420 39 1 -0.000001023 0.000000273 -0.000000356 40 1 0.000000446 -0.000000228 0.000000196 41 1 0.000000298 -0.000000245 0.000000162 42 1 0.000000454 -0.000000867 0.000000346 43 1 -0.000000246 -0.000001004 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001553 RMS 0.000000490 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 0.000000050 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -9.09D-12 DEPred=-1.57D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.55607599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49416 0.50584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 0.00000 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-0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000022 0.000004 NO Predicted change in Energy=-1.221089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137260 7.903300 3.757345 3 9 0 3.818457 9.714438 3.897119 4 8 0 3.133860 5.686785 4.876760 5 1 0 3.390443 5.429203 3.965273 6 7 0 5.357702 7.367966 0.980741 7 7 0 4.538673 5.974596 2.543785 8 7 0 5.011177 7.105343 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404183 9.354716 15.459118 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489160 7.921422 2.171406 13 6 0 4.924871 7.275092 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531615 4.539910 17 6 0 0.076978 8.365162 4.097100 18 6 0 0.271860 9.797751 4.214311 19 6 0 1.548580 10.216225 4.189080 20 6 0 2.585779 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268672 6.512003 11.616533 27 6 0 -0.078739 7.037709 12.848049 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910790 9.151743 12.213436 30 6 0 1.253405 8.616116 10.983747 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496759 5.456336 0.509056 33 1 0 5.909635 8.892031 2.388623 34 1 0 0.829908 6.474754 4.644886 35 1 0 -0.578237 10.415031 4.498067 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527473 4.685066 9.359730 38 1 0 0.014797 5.481107 11.398225 39 1 0 -0.596996 6.426365 13.577638 40 1 0 1.158794 10.179895 12.450648 41 1 0 1.771628 9.219642 10.249416 42 1 0 5.255224 8.280352 4.805181 43 1 0 5.586399 6.550794 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591473 7.083830 4.047279 4.790701 4.066490 7 N 5.582214 6.116276 4.041861 2.738450 1.906964 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814207 12.314215 11.745542 12.724673 11 C 6.831497 6.636554 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918780 25 C 3.990885 7.240329 7.745844 6.397005 7.375183 26 C 4.709670 8.104270 9.079973 7.369859 8.334248 27 C 6.083392 9.192966 10.122853 8.699841 9.670896 28 C 6.771022 9.507785 10.014758 9.167003 10.146344 29 C 6.299686 8.789686 8.827925 8.412775 9.382866 30 C 4.983863 7.644885 7.616173 7.029394 7.998895 31 C 8.201207 10.768156 11.271595 10.593330 11.572607 32 H 7.345232 6.948466 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152277 38 H 4.435974 8.097981 9.415705 7.231898 8.163727 39 H 6.781259 9.945420 11.136430 9.495870 10.454261 40 H 7.123350 9.275143 8.969577 9.025115 9.977521 41 H 4.914456 7.234734 6.692234 6.572837 7.515214 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603205 4.324033 4.244565 4.046864 11.163280 17 C 6.212257 5.294744 5.184989 4.846558 11.415173 18 C 6.498124 5.967651 5.559059 5.113903 11.273819 19 C 5.737197 5.444177 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566400 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387464 26 C 11.821632 10.041737 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506011 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884083 9.434170 8.843582 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291820 4.494393 4.141984 11.258987 35 H 7.542650 7.051202 6.639948 5.535670 11.013591 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955405 9.802875 4.102064 5.627721 39 H 13.965202 12.178879 11.884070 5.842890 3.486026 40 H 12.533816 11.280694 10.550627 4.846734 3.489227 41 H 10.109252 8.807020 8.109483 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761676 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486372 7.339917 7.198779 27 C 12.588241 12.073656 9.681882 8.584750 8.372978 28 C 12.909456 12.179308 9.844643 8.843416 8.523550 29 C 11.984573 11.104842 8.841258 7.917959 7.532614 30 C 10.620210 9.802121 7.517138 6.550545 6.205278 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546484 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002635 8.605294 7.405459 7.369523 39 H 13.435918 13.014554 10.605648 9.483115 9.308605 40 H 12.417392 11.380491 9.210881 8.390241 7.932163 41 H 9.948691 8.986638 6.786937 5.913919 5.502127 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846958 26 C 7.190458 7.746794 8.098707 8.398005 8.142811 27 C 8.396755 8.852429 9.070953 9.366370 9.200268 28 C 8.689672 9.057729 9.053337 9.246464 9.153798 29 C 7.843646 8.196881 8.050562 8.119741 8.027955 30 C 6.538170 6.990913 6.941539 6.986772 6.796243 31 C 10.051275 10.348514 10.260605 10.456195 10.431041 32 H 5.705340 6.392948 7.101167 6.700065 5.841425 33 H 5.500774 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640158 7.172854 38 H 7.230365 7.850354 8.384994 8.760457 8.453167 39 H 9.249843 9.700195 9.989647 10.349472 10.190797 40 H 8.343197 8.616574 8.292764 8.270838 8.245855 41 H 5.999432 6.438398 6.245479 6.145779 5.942125 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345759 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883920 5.320164 6.782431 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177218 11.026461 9.779201 34 H 6.994301 8.272512 8.735488 8.028435 6.704174 35 H 8.162319 9.020976 8.932682 7.958644 6.975318 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738335 8.632246 7.368987 43 H 8.453553 9.654835 9.879108 8.944848 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127845 5.620325 6.061153 0.000000 35 H 10.054876 8.139806 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730597 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294089 6.874542 8.503380 39 H 2.671845 14.059699 13.176108 9.046130 9.917077 40 H 2.673134 13.268596 11.201493 8.646743 8.143471 41 H 4.596565 10.791822 8.889460 6.311261 6.326835 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949237 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875025 10.707089 8.879311 43 H 3.185548 6.905731 8.517529 10.538164 9.360299 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982794 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988355938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000024 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000850 0.000000147 -0.000000266 2 9 0.000000364 0.000001487 -0.000000263 3 9 0.000000895 -0.000000301 0.000000417 4 8 -0.000000486 -0.000000148 -0.000000129 5 1 -0.000000511 -0.000000114 -0.000000095 6 7 0.000000455 -0.000000464 0.000000272 7 7 -0.000000189 -0.000000360 0.000000063 8 7 0.000000191 -0.000000567 0.000000149 9 7 -0.000000118 -0.000000057 0.000000005 10 7 -0.000000173 0.000000063 0.000000078 11 6 -0.000000020 -0.000000355 0.000000070 12 6 0.000000527 -0.000000692 0.000000383 13 6 0.000000118 -0.000000708 0.000000195 14 6 -0.000000055 -0.000000296 0.000000021 15 6 0.000000335 0.000000248 -0.000000002 16 6 0.000000213 0.000000640 -0.000000086 17 6 0.000000514 0.000000967 -0.000000085 18 6 0.000001006 0.000000947 0.000000041 19 6 0.000001341 0.000000454 0.000000254 20 6 0.000000870 0.000000148 0.000000171 21 6 0.000000076 -0.000000213 0.000000104 22 6 -0.000000277 -0.000000140 -0.000000084 23 6 -0.000000913 0.000000174 -0.000000347 24 6 -0.000000516 -0.000000015 -0.000000163 25 6 -0.000000420 0.000000046 -0.000000151 26 6 -0.000000789 0.000000140 -0.000000167 27 6 -0.000000610 0.000000403 -0.000000148 28 6 -0.000000322 0.000000066 0.000000039 29 6 -0.000000102 -0.000000224 0.000000220 30 6 -0.000000038 -0.000000014 0.000000065 31 6 -0.000000052 -0.000000196 -0.000000548 32 1 -0.000000194 -0.000000152 -0.000000027 33 1 0.000000848 -0.000000872 0.000000455 34 1 -0.000000196 0.000000701 -0.000000235 35 1 0.000001159 0.000001243 0.000000071 36 1 0.000000322 -0.000000486 0.000000224 37 1 -0.000001239 0.000000325 -0.000000449 38 1 -0.000001068 0.000000246 -0.000000399 39 1 -0.000000905 0.000000255 -0.000000393 40 1 0.000000362 -0.000000243 0.000000117 41 1 0.000000229 -0.000000189 0.000000089 42 1 0.000000422 -0.000000882 0.000000342 43 1 -0.000000204 -0.000001009 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000482 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 0.000000087 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities 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= 6.82D-12 DEPred=-1.22D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.02856991D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20290 0.79710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000018 0.000004 NO Predicted change in Energy=-4.627010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295344 7.292382 2 9 0 -1.137257 7.903318 3.757348 3 9 0 3.818467 9.714435 3.897124 4 8 0 3.133853 5.686784 4.876758 5 1 0 3.390434 5.429202 3.965270 6 7 0 5.357701 7.367963 0.980740 7 7 0 4.538665 5.974594 2.543782 8 7 0 5.011176 7.105337 3.122088 9 7 0 2.005104 7.550182 8.468287 10 7 0 -0.404192 9.354717 15.459114 11 6 0 4.766599 6.183695 1.261110 12 6 0 5.489162 7.921416 2.171406 13 6 0 4.924871 7.275084 4.562738 14 6 0 3.516369 7.001175 5.052423 15 6 0 2.372906 8.051391 4.906473 16 6 0 1.033188 7.531624 4.539912 17 6 0 0.076983 8.365175 4.097103 18 6 0 0.271871 9.797763 4.214315 19 6 0 1.548593 10.216232 4.189085 20 6 0 2.585788 9.405066 4.366255 21 6 0 3.014542 7.630048 6.283713 22 6 0 2.263964 6.939203 7.351955 23 6 0 1.049625 5.495460 8.874053 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937959 7.291313 10.666853 26 6 0 0.268701 6.511992 11.616545 27 6 0 -0.078713 7.037699 12.848060 28 6 0 0.241583 8.363919 13.153331 29 6 0 0.910757 9.151752 12.213422 30 6 0 1.253375 8.616124 10.983734 31 6 0 -0.115868 8.912709 14.429316 32 1 0 4.496747 5.456339 0.509052 33 1 0 5.909643 8.892021 2.388625 34 1 0 0.829905 6.474763 4.644886 35 1 0 -0.578224 10.415046 4.498072 36 1 0 3.615495 8.436262 6.690836 37 1 0 0.527467 4.685067 9.359728 38 1 0 0.014852 5.481086 11.398247 39 1 0 -0.596947 6.426347 13.577659 40 1 0 1.158738 10.179913 12.450624 41 1 0 1.771577 9.219658 10.249394 42 1 0 5.255229 8.280342 4.805182 43 1 0 5.586396 6.550782 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844513 4.940494 4.201232 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591473 7.083829 4.047279 4.790701 4.066491 7 N 5.582213 6.116274 4.041860 2.738450 1.906965 8 N 5.633752 6.232459 2.971637 2.935217 2.479352 9 N 2.563262 5.673807 5.372877 4.200644 5.166706 10 N 9.355936 11.814198 12.314213 11.745542 12.724673 11 C 6.831496 6.636551 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226108 3.719373 13 C 4.677090 6.147579 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605589 2.336963 3.596613 2.815971 3.210452 17 C 4.713320 1.342805 3.982361 4.138368 4.429026 18 C 5.633799 2.404866 3.561727 5.052714 5.373247 19 C 5.819267 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875393 23 C 1.715764 6.063077 7.087740 4.512092 5.438743 24 C 2.544561 6.213672 6.692864 4.943295 5.918780 25 C 3.990885 7.240327 7.745843 6.397005 7.375182 26 C 4.709670 8.104289 9.079975 7.369858 8.334247 27 C 6.083391 9.192979 10.122855 8.699840 9.670895 28 C 6.771021 9.507778 10.014757 9.167003 10.146344 29 C 6.299686 8.789661 8.827921 8.412776 9.382867 30 C 4.983863 7.644859 7.616169 7.029395 7.998896 31 C 8.201207 10.768148 11.271594 10.593330 11.572607 32 H 7.345231 6.948463 5.483656 4.581205 3.629064 33 H 7.405475 7.246360 2.706464 4.916234 4.563260 34 H 3.021477 2.588092 4.470585 2.445987 2.848049 35 H 6.255882 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671965 8.121901 5.281450 6.152276 38 H 4.435974 8.098019 9.415709 7.231895 8.163725 39 H 6.781258 9.945446 11.136434 9.495868 10.454259 40 H 7.123350 9.275103 8.969570 9.025117 9.977523 41 H 4.914456 7.234689 6.692227 6.572839 7.515216 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675118 6.978205 3.801614 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606476 13 C 3.609249 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819150 3.322577 3.615661 10.989502 16 C 5.603205 4.324031 4.244565 4.046862 11.163274 17 C 6.212256 5.294741 5.184988 4.846557 11.415166 18 C 6.498123 5.967649 5.559058 5.113902 11.273812 19 C 5.737196 5.444175 4.775524 5.062391 11.470359 20 C 4.826490 4.347789 3.566400 4.539213 11.488865 21 C 5.803499 4.364695 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243983 7.167334 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041734 9.746739 3.742254 4.826925 27 C 13.057449 11.341452 10.977526 4.877228 3.506010 28 C 13.241547 11.693430 11.178500 5.071668 2.591397 29 C 12.211894 10.805461 10.181041 4.217660 3.507820 30 C 10.884084 9.434172 8.843586 2.833515 4.829293 31 C 14.601726 13.098210 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522957 34 H 5.892768 4.291819 4.494392 4.141981 11.258981 35 H 7.542648 7.051199 6.639946 5.535669 11.013583 36 H 6.064795 4.910204 4.056506 2.556918 9.689383 37 H 10.036759 8.013096 8.054161 3.344692 7.737966 38 H 11.858786 9.955400 9.802869 4.102064 5.627721 39 H 13.965201 12.178876 11.884066 5.842889 3.486026 40 H 12.533818 11.280697 10.550634 4.846734 3.489227 41 H 10.109254 8.807024 8.109491 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772482 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148380 5.061370 3.900197 2.590411 1.483027 17 C 5.898661 5.761676 4.990705 3.821323 2.454547 18 C 6.479621 5.908831 5.304311 4.364642 2.818376 19 C 5.932112 4.986511 4.493242 3.867052 2.425010 20 C 4.977459 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499791 8.397632 6.063995 4.791331 4.901585 24 C 8.811844 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294862 10.883490 8.486368 7.339915 7.198784 27 C 12.588240 12.073655 9.681879 8.584749 8.372981 28 C 12.909456 12.179309 9.844645 8.843416 8.523548 29 C 11.984574 11.104846 8.841265 7.917961 7.532607 30 C 10.620211 9.802124 7.517145 6.550547 6.205270 31 C 14.306909 13.515005 11.200010 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049553 4.422073 34 H 5.199252 5.469880 4.173250 2.767722 2.221494 35 H 7.546481 6.960225 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731559 5.879563 38 H 11.217589 11.002630 8.605284 7.405456 7.369533 39 H 13.435917 13.014551 10.605642 9.483113 9.308611 40 H 12.417393 11.380497 9.210893 8.390243 7.932151 41 H 9.948692 8.986643 6.786950 5.913922 5.502113 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062467 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610252 3.885673 23 C 4.788633 5.656902 6.389669 6.669601 6.161579 24 C 4.880498 5.632730 6.062408 6.221653 5.788344 25 C 6.132391 6.712383 6.954223 7.133689 6.846958 26 C 7.190468 7.746810 8.098723 8.398017 8.142818 27 C 8.396762 8.852440 9.070966 9.366379 9.200272 28 C 8.689668 9.057724 9.053332 9.246461 9.153796 29 C 7.843631 8.196860 8.050541 8.119725 8.027946 30 C 6.538154 6.990891 6.941517 6.986756 6.796233 31 C 10.051270 10.348507 10.260599 10.456191 10.431038 32 H 5.705338 6.392945 7.101163 6.700063 5.841424 33 H 5.500776 6.100523 5.994830 4.900403 3.901570 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720763 37 H 5.620433 6.437496 7.258117 7.640160 7.172855 38 H 7.230385 7.850385 8.385025 8.760479 8.453179 39 H 9.249856 9.700215 9.989669 10.349487 10.190806 40 H 8.343175 8.616541 8.292729 8.270813 8.245840 41 H 5.999405 6.438360 6.245438 6.145749 5.942107 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918472 33 H 5.014569 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098460 4.346626 4.736674 6.078036 35 H 4.883921 5.320166 6.782435 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480615 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787012 11.411515 33 H 11.074262 12.194208 12.177220 11.026466 9.779205 34 H 6.994309 8.272518 8.735483 8.028421 6.704159 35 H 8.162339 9.020991 8.932676 7.958618 6.975291 36 H 6.258312 7.315365 7.290566 6.190839 4.903156 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730518 9.738337 8.632254 7.368995 43 H 8.453545 9.654829 9.879111 8.944861 7.635923 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127839 5.620324 6.061155 0.000000 35 H 10.054869 8.139803 6.990120 4.186910 0.000000 36 H 8.604310 6.918887 4.896922 3.974029 5.129432 37 H 6.632311 9.730597 9.760254 5.052149 7.595453 38 H 4.580447 11.775507 11.294084 6.874561 8.503418 39 H 2.671845 14.059698 13.176105 9.046141 9.917104 40 H 2.673134 13.268595 11.201499 8.646723 8.143427 41 H 4.596565 10.791821 8.889467 6.311236 6.326786 42 H 11.039589 5.196828 2.577239 4.782186 6.219361 43 H 11.231954 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083758 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875015 10.707082 8.879324 43 H 3.185548 6.905731 8.517512 10.538153 9.360319 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982818 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989267979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000019 0.000015 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000130 -0.000000298 2 9 0.000000420 0.000001501 -0.000000254 3 9 0.000001116 -0.000000216 0.000000357 4 8 -0.000000506 -0.000000096 -0.000000074 5 1 -0.000000469 -0.000000093 -0.000000139 6 7 0.000000429 -0.000000502 0.000000286 7 7 -0.000000200 -0.000000434 0.000000032 8 7 0.000000157 -0.000000639 0.000000183 9 7 -0.000000139 -0.000000137 -0.000000050 10 7 -0.000000132 0.000000012 -0.000000031 11 6 0.000000030 -0.000000266 0.000000120 12 6 0.000000546 -0.000000645 0.000000252 13 6 0.000000068 -0.000000759 0.000000221 14 6 -0.000000021 -0.000000264 0.000000040 15 6 0.000000326 0.000000035 0.000000089 16 6 0.000000136 0.000000670 -0.000000124 17 6 0.000000552 0.000001050 -0.000000095 18 6 0.000001014 0.000000928 0.000000115 19 6 0.000001115 0.000000482 0.000000252 20 6 0.000000764 0.000000102 0.000000162 21 6 0.000000039 -0.000000261 0.000000090 22 6 -0.000000268 -0.000000068 -0.000000031 23 6 -0.000000913 0.000000161 -0.000000318 24 6 -0.000000508 0.000000089 -0.000000161 25 6 -0.000000433 0.000000040 -0.000000135 26 6 -0.000000824 0.000000177 -0.000000266 27 6 -0.000000715 0.000000178 -0.000000263 28 6 -0.000000276 0.000000036 -0.000000066 29 6 0.000000087 -0.000000142 0.000000057 30 6 0.000000027 -0.000000088 0.000000046 31 6 -0.000000187 -0.000000002 -0.000000095 32 1 -0.000000186 -0.000000149 -0.000000009 33 1 0.000000858 -0.000000842 0.000000463 34 1 -0.000000188 0.000000714 -0.000000225 35 1 0.000001220 0.000001207 0.000000028 36 1 0.000000320 -0.000000478 0.000000212 37 1 -0.000001239 0.000000313 -0.000000442 38 1 -0.000001145 0.000000286 -0.000000414 39 1 -0.000001002 0.000000274 -0.000000371 40 1 0.000000434 -0.000000227 0.000000184 41 1 0.000000283 -0.000000217 0.000000139 42 1 0.000000434 -0.000000852 0.000000342 43 1 -0.000000199 -0.000001005 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -4.05D-11 DEPred=-4.63D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.79928057D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84497 0.15503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000003 0.000004 YES Predicted change in Energy=-1.712252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295343 7.292382 2 9 0 -1.137257 7.903316 3.757348 3 9 0 3.818466 9.714436 3.897125 4 8 0 3.133855 5.686784 4.876758 5 1 0 3.390437 5.429202 3.965270 6 7 0 5.357700 7.367964 0.980740 7 7 0 4.538667 5.974594 2.543782 8 7 0 5.011176 7.105338 3.122088 9 7 0 2.005104 7.550181 8.468287 10 7 0 -0.404191 9.354718 15.459113 11 6 0 4.766600 6.183695 1.261110 12 6 0 5.489160 7.921418 2.171406 13 6 0 4.924872 7.275085 4.562738 14 6 0 3.516370 7.001175 5.052423 15 6 0 2.372905 8.051390 4.906473 16 6 0 1.033188 7.531622 4.539912 17 6 0 0.076983 8.365173 4.097103 18 6 0 0.271870 9.797761 4.214317 19 6 0 1.548591 10.216231 4.189086 20 6 0 2.585786 9.405065 4.366255 21 6 0 3.014541 7.630048 6.283713 22 6 0 2.263964 6.939203 7.351955 23 6 0 1.049625 5.495460 8.874052 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937959 7.291313 10.666853 26 6 0 0.268696 6.511994 11.616543 27 6 0 -0.078718 7.037701 12.848058 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910762 9.151751 12.213423 30 6 0 1.253380 8.616123 10.983736 31 6 0 -0.115867 8.912710 14.429316 32 1 0 4.496750 5.456338 0.509052 33 1 0 5.909639 8.892024 2.388624 34 1 0 0.829906 6.474761 4.644886 35 1 0 -0.578226 10.415043 4.498074 36 1 0 3.615494 8.436262 6.690836 37 1 0 0.527467 4.685067 9.359728 38 1 0 0.014843 5.481090 11.398244 39 1 0 -0.596955 6.426351 13.577655 40 1 0 1.158747 10.179910 12.450627 41 1 0 1.771586 9.219655 10.249397 42 1 0 5.255228 8.280343 4.805182 43 1 0 5.586397 6.550784 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083828 4.047280 4.790700 4.066490 7 N 5.582214 6.116275 4.041862 2.738450 1.906964 8 N 5.633753 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673807 5.372876 4.200644 5.166707 10 N 9.355936 11.814198 12.314211 11.745542 12.724673 11 C 6.831497 6.636552 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677091 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605589 2.336963 3.596613 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138369 4.429027 18 C 5.633797 2.404866 3.561727 5.052714 5.373248 19 C 5.819265 3.570679 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438744 24 C 2.544561 6.213671 6.692863 4.943295 5.918781 25 C 3.990885 7.240327 7.745842 6.397006 7.375183 26 C 4.709671 8.104285 9.079974 7.369859 8.334248 27 C 6.083392 9.192976 10.122853 8.699841 9.670896 28 C 6.771022 9.507778 10.014755 9.167003 10.146344 29 C 6.299686 8.789664 8.827920 8.412776 9.382867 30 C 4.983863 7.644862 7.616168 7.029395 7.998896 31 C 8.201207 10.768148 11.271592 10.593331 11.572607 32 H 7.345232 6.948464 5.483658 4.581205 3.629064 33 H 7.405476 7.246358 2.706463 4.916234 4.563258 34 H 3.021476 2.588092 4.470586 2.445987 2.848050 35 H 6.255880 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281451 6.152277 38 H 4.435974 8.098012 9.415708 7.231896 8.163726 39 H 6.781259 9.945440 11.136432 9.495869 10.454260 40 H 7.123350 9.275108 8.969569 9.025117 9.977522 41 H 4.914456 7.234696 6.692226 6.572839 7.515216 42 H 5.277483 6.488758 2.223843 3.351403 3.508832 43 H 4.675119 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819151 3.322577 3.615661 10.989502 16 C 5.603204 4.324032 4.244565 4.046862 11.163274 17 C 6.212256 5.294743 5.184988 4.846557 11.415165 18 C 6.498123 5.967651 5.559058 5.113901 11.273810 19 C 5.737196 5.444177 4.775524 5.062389 11.470357 20 C 4.826489 4.347791 3.566400 4.539212 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041735 9.746740 3.742254 4.826925 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805461 10.181040 4.217660 3.507820 30 C 10.884084 9.434172 8.843586 2.833515 4.829292 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892767 4.291820 4.494392 4.141982 11.258982 35 H 7.542648 7.051201 6.639947 5.535668 11.013581 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013098 8.054161 3.344692 7.737966 38 H 11.858786 9.955402 9.802871 4.102064 5.627721 39 H 13.965201 12.178877 11.884067 5.842889 3.486026 40 H 12.533817 11.280697 10.550632 4.846734 3.489227 41 H 10.109252 8.807024 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152065 2.772481 2.082459 5.053930 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898662 5.761675 4.990705 3.821323 2.454547 18 C 6.479622 5.908830 5.304312 4.364642 2.818376 19 C 5.932113 4.986511 4.493243 3.867052 2.425010 20 C 4.977459 3.930414 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294862 10.883490 8.486369 7.339916 7.198783 27 C 12.588240 12.073654 9.681880 8.584749 8.372980 28 C 12.909456 12.179308 9.844645 8.843416 8.523548 29 C 11.984574 11.104844 8.841264 7.917960 7.532608 30 C 10.620211 9.802123 7.517144 6.550546 6.205271 31 C 14.306909 13.515004 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546483 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755287 2.180298 2.208190 37 H 9.263032 9.314738 7.004033 5.731560 5.879562 38 H 11.217590 11.002631 8.605286 7.405457 7.369531 39 H 13.435918 13.014552 10.605643 9.483114 9.308610 40 H 12.417392 11.380495 9.210891 8.390243 7.932153 41 H 9.948692 8.986642 6.786948 5.913922 5.502115 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788632 5.656901 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062406 6.221651 5.788343 25 C 6.132392 6.712382 6.954220 7.133687 6.846957 26 C 7.190466 7.746806 8.098718 8.398013 8.142816 27 C 8.396760 8.852437 9.070961 9.366375 9.200271 28 C 8.689668 9.057723 9.053330 9.246459 9.153795 29 C 7.843633 8.196862 8.050542 8.119725 8.027946 30 C 6.538157 6.990894 6.941518 6.986756 6.796233 31 C 10.051270 10.348507 10.260597 10.456189 10.431037 32 H 5.705339 6.392947 7.101165 6.700065 5.841424 33 H 5.500774 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230382 7.850379 8.385018 8.760474 8.453177 39 H 9.249854 9.700211 9.989663 10.349483 10.190803 40 H 8.343178 8.616545 8.292732 8.270814 8.245841 41 H 5.999409 6.438365 6.245442 6.145752 5.942109 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346626 4.736675 6.078037 35 H 4.883921 5.320164 6.782432 6.368730 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029626 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411516 33 H 11.074262 12.194208 12.177219 11.026464 9.779204 34 H 6.994309 8.272517 8.735484 8.028423 6.704162 35 H 8.162333 9.020986 8.932674 7.958619 6.975292 36 H 6.258312 7.315365 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730519 9.738337 8.632252 7.368994 43 H 8.453547 9.654831 9.879111 8.944860 7.635921 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127840 5.620325 6.061153 0.000000 35 H 10.054866 8.139805 6.990119 4.186910 0.000000 36 H 8.604309 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760254 5.052150 7.595450 38 H 4.580447 11.775508 11.294085 6.874559 8.503409 39 H 2.671844 14.059699 13.176105 9.046140 9.917097 40 H 2.673134 13.268595 11.201497 8.646726 8.143431 41 H 4.596565 10.791821 8.889465 6.311241 6.326791 42 H 11.039588 5.196828 2.577239 4.782186 6.219361 43 H 11.231954 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949236 4.294403 0.000000 41 H 4.083756 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875017 10.707083 8.879321 43 H 3.185548 6.905732 8.517515 10.538155 9.360316 41 42 43 41 H 0.000000 42 H 6.531275 0.000000 43 H 6.982814 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989314149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1956 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2174 365. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000810 0.000000152 -0.000000308 2 9 0.000000415 0.000001486 -0.000000242 3 9 0.000001161 -0.000000235 0.000000276 4 8 -0.000000497 -0.000000103 -0.000000096 5 1 -0.000000504 -0.000000164 -0.000000166 6 7 0.000000446 -0.000000555 0.000000249 7 7 -0.000000220 -0.000000354 -0.000000007 8 7 0.000000147 -0.000000660 0.000000268 9 7 -0.000000151 -0.000000141 -0.000000097 10 7 -0.000000135 0.000000008 -0.000000037 11 6 0.000000002 -0.000000302 0.000000097 12 6 0.000000566 -0.000000650 0.000000258 13 6 0.000000067 -0.000000725 0.000000248 14 6 -0.000000034 -0.000000251 0.000000114 15 6 0.000000352 -0.000000021 0.000000123 16 6 0.000000118 0.000000670 -0.000000147 17 6 0.000000559 0.000001136 -0.000000104 18 6 0.000000998 0.000000882 0.000000058 19 6 0.000000934 0.000000604 0.000000174 20 6 0.000000843 0.000000086 0.000000380 21 6 0.000000082 -0.000000268 0.000000057 22 6 -0.000000285 -0.000000031 -0.000000022 23 6 -0.000000920 0.000000152 -0.000000314 24 6 -0.000000477 0.000000100 -0.000000158 25 6 -0.000000435 0.000000046 -0.000000129 26 6 -0.000000769 0.000000154 -0.000000260 27 6 -0.000000688 0.000000184 -0.000000235 28 6 -0.000000281 0.000000040 -0.000000070 29 6 0.000000048 -0.000000123 0.000000056 30 6 -0.000000021 -0.000000089 0.000000019 31 6 -0.000000181 -0.000000004 -0.000000102 32 1 -0.000000192 -0.000000145 -0.000000015 33 1 0.000000874 -0.000000820 0.000000481 34 1 -0.000000183 0.000000709 -0.000000228 35 1 0.000001273 0.000001172 0.000000038 36 1 0.000000323 -0.000000483 0.000000211 37 1 -0.000001245 0.000000298 -0.000000434 38 1 -0.000001110 0.000000270 -0.000000404 39 1 -0.000000969 0.000000261 -0.000000360 40 1 0.000000402 -0.000000226 0.000000167 41 1 0.000000258 -0.000000210 0.000000126 42 1 0.000000438 -0.000000847 0.000000346 43 1 -0.000000197 -0.000001004 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.50D-11 DEPred=-1.71D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.12023043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32075 0.67925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.837236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295343 7.292382 2 9 0 -1.137257 7.903317 3.757347 3 9 0 3.818467 9.714436 3.897125 4 8 0 3.133854 5.686784 4.876758 5 1 0 3.390435 5.429203 3.965270 6 7 0 5.357702 7.367964 0.980740 7 7 0 4.538664 5.974595 2.543781 8 7 0 5.011176 7.105338 3.122088 9 7 0 2.005104 7.550181 8.468287 10 7 0 -0.404191 9.354717 15.459114 11 6 0 4.766599 6.183696 1.261110 12 6 0 5.489163 7.921416 2.171406 13 6 0 4.924871 7.275084 4.562738 14 6 0 3.516369 7.001175 5.052423 15 6 0 2.372905 8.051390 4.906473 16 6 0 1.033188 7.531623 4.539912 17 6 0 0.076983 8.365174 4.097103 18 6 0 0.271871 9.797762 4.214316 19 6 0 1.548592 10.216231 4.189086 20 6 0 2.585787 9.405065 4.366256 21 6 0 3.014541 7.630048 6.283713 22 6 0 2.263964 6.939203 7.351955 23 6 0 1.049625 5.495460 8.874053 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268699 6.511992 11.616545 27 6 0 -0.078715 7.037700 12.848060 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910759 9.151752 12.213422 30 6 0 1.253376 8.616124 10.983735 31 6 0 -0.115868 8.912710 14.429316 32 1 0 4.496747 5.456340 0.509051 33 1 0 5.909644 8.892022 2.388625 34 1 0 0.829905 6.474762 4.644886 35 1 0 -0.578225 10.415045 4.498073 36 1 0 3.615495 8.436262 6.690836 37 1 0 0.527467 4.685067 9.359729 38 1 0 0.014849 5.481088 11.398246 39 1 0 -0.596949 6.426348 13.577658 40 1 0 1.158741 10.179912 12.450625 41 1 0 1.771579 9.219657 10.249395 42 1 0 5.255229 8.280342 4.805182 43 1 0 5.586397 6.550783 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967676 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591474 7.083829 4.047280 4.790701 4.066491 7 N 5.582214 6.116273 4.041860 2.738450 1.906964 8 N 5.633753 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673807 5.372876 4.200644 5.166707 10 N 9.355936 11.814198 12.314212 11.745542 12.724673 11 C 6.831497 6.636551 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997374 4.226108 3.719373 13 C 4.677091 6.147579 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596613 2.815971 3.210452 17 C 4.713320 1.342805 3.982361 4.138369 4.429026 18 C 5.633798 2.404866 3.561727 5.052714 5.373247 19 C 5.819266 3.570679 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063077 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692864 4.943295 5.918780 25 C 3.990885 7.240327 7.745842 6.397006 7.375183 26 C 4.709670 8.104288 9.079974 7.369858 8.334248 27 C 6.083392 9.192979 10.122854 8.699841 9.670896 28 C 6.771022 9.507779 10.014756 9.167003 10.146344 29 C 6.299686 8.789662 8.827920 8.412776 9.382867 30 C 4.983863 7.644860 7.616168 7.029395 7.998896 31 C 8.201207 10.768148 11.271592 10.593331 11.572607 32 H 7.345232 6.948462 5.483656 4.581205 3.629064 33 H 7.405476 7.246361 2.706466 4.916235 4.563259 34 H 3.021477 2.588092 4.470586 2.445987 2.848050 35 H 6.255881 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671965 8.121901 5.281450 6.152277 38 H 4.435974 8.098017 9.415708 7.231896 8.163726 39 H 6.781258 9.945444 11.136433 9.495868 10.454260 40 H 7.123350 9.275104 8.969569 9.025117 9.977523 41 H 4.914456 7.234691 6.692226 6.572839 7.515216 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675119 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606476 13 C 3.609249 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819150 3.322577 3.615661 10.989502 16 C 5.603205 4.324030 4.244565 4.046862 11.163274 17 C 6.212257 5.294741 5.184988 4.846556 11.415166 18 C 6.498124 5.967648 5.559058 5.113901 11.273811 19 C 5.737197 5.444175 4.775524 5.062389 11.470357 20 C 4.826490 4.347789 3.566400 4.539212 11.488864 21 C 5.803500 4.364695 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041735 9.746740 3.742254 4.826925 27 C 13.057449 11.341452 10.977526 4.877228 3.506010 28 C 13.241547 11.693430 11.178500 5.071668 2.591397 29 C 12.211894 10.805461 10.181040 4.217660 3.507820 30 C 10.884084 9.434172 8.843586 2.833515 4.829293 31 C 14.601725 13.098210 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291818 4.494393 4.141982 11.258981 35 H 7.542649 7.051199 6.639947 5.535668 11.013582 36 H 6.064795 4.910204 4.056506 2.556918 9.689382 37 H 10.036760 8.013097 8.054161 3.344692 7.737966 38 H 11.858786 9.955401 9.802870 4.102064 5.627721 39 H 13.965201 12.178877 11.884066 5.842889 3.486026 40 H 12.533818 11.280697 10.550633 4.846734 3.489227 41 H 10.109253 8.807024 8.109490 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772482 2.082459 5.053931 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610958 1.516145 0.000000 15 C 4.744125 4.148318 2.689486 1.559411 0.000000 16 C 5.148379 5.061370 3.900197 2.590412 1.483027 17 C 5.898661 5.761677 4.990705 3.821323 2.454547 18 C 6.479621 5.908832 5.304312 4.364642 2.818376 19 C 5.932112 4.986512 4.493243 3.867052 2.425010 20 C 4.977458 3.930416 3.169660 2.667489 1.472953 21 C 5.512547 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811844 8.385927 6.018479 4.834574 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984878 26 C 11.294862 10.883490 8.486368 7.339915 7.198784 27 C 12.588240 12.073655 9.681879 8.584749 8.372981 28 C 12.909456 12.179309 9.844645 8.843416 8.523548 29 C 11.984574 11.104845 8.841264 7.917961 7.532607 30 C 10.620211 9.802124 7.517145 6.550546 6.205270 31 C 14.306909 13.515005 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882886 4.049554 4.422074 34 H 5.199252 5.469881 4.173250 2.767723 2.221494 35 H 7.546482 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879563 38 H 11.217590 11.002631 8.605285 7.405456 7.369532 39 H 13.435918 13.014552 10.605642 9.483114 9.308611 40 H 12.417392 11.380496 9.210892 8.390243 7.932151 41 H 9.948692 8.986643 6.786950 5.913922 5.502113 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788633 5.656902 6.389668 6.669600 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190467 7.746808 8.098721 8.398015 8.142817 27 C 8.396762 8.852439 9.070963 9.366377 9.200271 28 C 8.689668 9.057723 9.053331 9.246460 9.153795 29 C 7.843632 8.196860 8.050540 8.119724 8.027946 30 C 6.538155 6.990892 6.941516 6.986755 6.796233 31 C 10.051270 10.348507 10.260598 10.456190 10.431037 32 H 5.705338 6.392945 7.101163 6.700063 5.841423 33 H 5.500777 6.100524 5.994832 4.900405 3.901572 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620433 6.437496 7.258116 7.640159 7.172855 38 H 7.230384 7.850383 8.385022 8.760477 8.453178 39 H 9.249855 9.700214 9.989667 10.349485 10.190805 40 H 8.343176 8.616542 8.292729 8.270812 8.245840 41 H 5.999406 6.438361 6.245438 6.145749 5.942107 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483567 10.918473 33 H 5.014569 6.460583 8.787331 8.611691 9.788206 34 H 2.965312 3.098460 4.346627 4.736675 6.078036 35 H 4.883921 5.320165 6.782434 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074263 12.194208 12.177220 11.026466 9.779205 34 H 6.994310 8.272518 8.735484 8.028422 6.704160 35 H 8.162336 9.020989 8.932675 7.958617 6.975291 36 H 6.258312 7.315365 7.290566 6.190839 4.903156 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730519 9.738337 8.632253 7.368995 43 H 8.453546 9.654829 9.879111 8.944861 7.635922 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127840 5.620324 6.061156 0.000000 35 H 10.054867 8.139803 6.990123 4.186910 0.000000 36 H 8.604309 6.918887 4.896923 3.974029 5.129432 37 H 6.632312 9.730598 9.760255 5.052150 7.595452 38 H 4.580447 11.775508 11.294085 6.874561 8.503414 39 H 2.671845 14.059699 13.176105 9.046141 9.917101 40 H 2.673134 13.268594 11.201499 8.646724 8.143428 41 H 4.596565 10.791820 8.889467 6.311238 6.326787 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231954 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622493 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500087 6.336046 4.949236 4.294403 0.000000 41 H 4.083757 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875016 10.707082 8.879323 43 H 3.185548 6.905731 8.517513 10.538153 9.360318 41 42 43 41 H 0.000000 42 H 6.531277 0.000000 43 H 6.982816 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989073964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000833 0.000000151 -0.000000314 2 9 0.000000429 0.000001486 -0.000000238 3 9 0.000001114 -0.000000233 0.000000328 4 8 -0.000000502 -0.000000125 -0.000000111 5 1 -0.000000487 -0.000000137 -0.000000127 6 7 0.000000364 -0.000000488 0.000000275 7 7 -0.000000070 -0.000000467 -0.000000002 8 7 0.000000149 -0.000000615 0.000000250 9 7 -0.000000114 -0.000000147 -0.000000074 10 7 -0.000000146 0.000000031 0.000000012 11 6 0.000000041 -0.000000338 0.000000123 12 6 0.000000481 -0.000000597 0.000000214 13 6 0.000000087 -0.000000721 0.000000240 14 6 -0.000000041 -0.000000274 0.000000082 15 6 0.000000370 0.000000046 0.000000094 16 6 0.000000113 0.000000672 -0.000000166 17 6 0.000000515 0.000001104 -0.000000100 18 6 0.000000994 0.000000870 0.000000073 19 6 0.000001075 0.000000564 0.000000208 20 6 0.000000796 0.000000108 0.000000282 21 6 0.000000059 -0.000000260 0.000000094 22 6 -0.000000264 -0.000000048 -0.000000018 23 6 -0.000000927 0.000000161 -0.000000330 24 6 -0.000000489 0.000000090 -0.000000158 25 6 -0.000000426 0.000000048 -0.000000141 26 6 -0.000000869 0.000000182 -0.000000273 27 6 -0.000000753 0.000000291 -0.000000235 28 6 -0.000000288 0.000000044 -0.000000035 29 6 0.000000095 -0.000000187 0.000000150 30 6 0.000000063 -0.000000101 0.000000075 31 6 -0.000000138 -0.000000072 -0.000000262 32 1 -0.000000174 -0.000000157 -0.000000013 33 1 0.000000833 -0.000000820 0.000000479 34 1 -0.000000180 0.000000691 -0.000000231 35 1 0.000001242 0.000001189 0.000000055 36 1 0.000000317 -0.000000477 0.000000208 37 1 -0.000001250 0.000000304 -0.000000438 38 1 -0.000001170 0.000000284 -0.000000432 39 1 -0.000001016 0.000000283 -0.000000400 40 1 0.000000455 -0.000000256 0.000000179 41 1 0.000000312 -0.000000226 0.000000142 42 1 0.000000430 -0.000000844 0.000000345 43 1 -0.000000196 -0.000001008 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000078 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.09D-11 DEPred=-2.84D-12 R= 7.37D+00 Trust test= 7.37D+00 RLast= 8.45D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.71871109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33810 0.66190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.165237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295344 7.292381 2 9 0 -1.137256 7.903317 3.757347 3 9 0 3.818467 9.714437 3.897127 4 8 0 3.133855 5.686784 4.876758 5 1 0 3.390438 5.429202 3.965271 6 7 0 5.357697 7.367963 0.980739 7 7 0 4.538670 5.974591 2.543783 8 7 0 5.011176 7.105338 3.122088 9 7 0 2.005105 7.550181 8.468287 10 7 0 -0.404192 9.354717 15.459113 11 6 0 4.766601 6.183692 1.261111 12 6 0 5.489157 7.921418 2.171405 13 6 0 4.924872 7.275085 4.562738 14 6 0 3.516370 7.001175 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033189 7.531623 4.539911 17 6 0 0.076984 8.365174 4.097103 18 6 0 0.271871 9.797762 4.214317 19 6 0 1.548591 10.216232 4.189087 20 6 0 2.585787 9.405066 4.366257 21 6 0 3.014542 7.630048 6.283713 22 6 0 2.263965 6.939203 7.351955 23 6 0 1.049624 5.495460 8.874052 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937959 7.291313 10.666853 26 6 0 0.268697 6.511993 11.616544 27 6 0 -0.078717 7.037700 12.848059 28 6 0 0.241583 8.363919 13.153331 29 6 0 0.910761 9.151751 12.213423 30 6 0 1.253379 8.616123 10.983736 31 6 0 -0.115868 8.912709 14.429315 32 1 0 4.496751 5.456334 0.509054 33 1 0 5.909633 8.892026 2.388622 34 1 0 0.829906 6.474762 4.644884 35 1 0 -0.578225 10.415044 4.498074 36 1 0 3.615495 8.436263 6.690836 37 1 0 0.527465 4.685067 9.359727 38 1 0 0.014845 5.481089 11.398245 39 1 0 -0.596953 6.426350 13.577656 40 1 0 1.158745 10.179911 12.450627 41 1 0 1.771584 9.219656 10.249397 42 1 0 5.255229 8.280344 4.805181 43 1 0 5.586398 6.550784 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163767 4.307098 0.981322 0.000000 6 N 7.591472 7.083824 4.047281 4.790699 4.066488 7 N 5.582214 6.116277 4.041866 2.738450 1.906964 8 N 5.633753 6.232459 2.971639 2.935216 2.479350 9 N 2.563262 5.673808 5.372876 4.200644 5.166707 10 N 9.355936 11.814198 12.314210 11.745542 12.724673 11 C 6.831496 6.636552 4.507072 3.998209 3.126589 12 C 6.899403 6.813581 2.997372 4.226106 3.719370 13 C 4.677091 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965992 16 C 3.605588 2.336962 3.596613 2.815971 3.210453 17 C 4.713319 1.342805 3.982361 4.138369 4.429029 18 C 5.633796 2.404866 3.561727 5.052714 5.373249 19 C 5.819265 3.570679 2.342941 4.847870 5.134019 20 C 5.125006 4.060427 1.354730 3.792969 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438744 24 C 2.544561 6.213672 6.692863 4.943295 5.918780 25 C 3.990885 7.240328 7.745841 6.397005 7.375183 26 C 4.709671 8.104287 9.079973 7.369858 8.334248 27 C 6.083392 9.192978 10.122853 8.699841 9.670896 28 C 6.771022 9.507779 10.014754 9.167003 10.146344 29 C 6.299686 8.789664 8.827919 8.412776 9.382867 30 C 4.983863 7.644862 7.616167 7.029395 7.998896 31 C 8.201207 10.768148 11.271590 10.593330 11.572607 32 H 7.345230 6.948465 5.483662 4.581204 3.629063 33 H 7.405474 7.246351 2.706460 4.916232 4.563257 34 H 3.021477 2.588092 4.470586 2.445987 2.848051 35 H 6.255879 2.677679 4.492537 6.023236 6.394747 36 H 3.736155 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281451 6.152277 38 H 4.435974 8.098015 9.415707 7.231896 8.163726 39 H 6.781259 9.945443 11.136431 9.495868 10.454260 40 H 7.123350 9.275107 8.969568 9.025117 9.977522 41 H 4.914456 7.234695 6.692225 6.572839 7.515216 42 H 5.277483 6.488757 2.223842 3.351403 3.508832 43 H 4.675120 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708910 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606475 13 C 3.609249 2.432409 1.453180 4.884059 12.306697 14 C 4.483707 2.896937 2.443663 3.775375 11.367021 15 C 4.978698 3.819153 3.322577 3.615661 10.989501 16 C 5.603201 4.324034 4.244564 4.046863 11.163275 17 C 6.212253 5.294745 5.184988 4.846557 11.415166 18 C 6.498121 5.967654 5.559058 5.113901 11.273810 19 C 5.737196 5.444181 4.775525 5.062389 11.470356 20 C 4.826490 4.347794 3.566401 4.539212 11.488863 21 C 5.803498 4.364696 3.775942 2.407842 9.942343 22 C 7.095591 5.405855 5.046439 1.298653 8.870162 23 C 9.185322 7.243984 7.167334 2.302057 7.769844 24 C 9.314500 7.569924 7.250391 1.377245 6.861855 25 C 10.647101 8.982379 8.576081 2.457541 5.387463 26 C 11.821630 10.041735 9.746740 3.742254 4.826925 27 C 13.057447 11.341452 10.977526 4.877228 3.506010 28 C 13.241545 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805461 10.181040 4.217660 3.507820 30 C 10.884083 9.434173 8.843586 2.833515 4.829292 31 C 14.601724 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146983 3.227234 2.130130 7.349028 14.522955 34 H 5.892763 4.291820 4.494391 4.141984 11.258982 35 H 7.542646 7.051204 6.639947 5.535668 11.013581 36 H 6.064795 4.910206 4.056507 2.556918 9.689382 37 H 10.036758 8.013097 8.054161 3.344692 7.737966 38 H 11.858785 9.955401 9.802870 4.102064 5.627721 39 H 13.965200 12.178877 11.884066 5.842889 3.486026 40 H 12.533817 11.280698 10.550633 4.846734 3.489227 41 H 10.109252 8.807024 8.109490 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111547 43 H 4.152065 2.772480 2.082459 5.053930 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744126 4.148315 2.689486 1.559411 0.000000 16 C 5.148380 5.061365 3.900197 2.590412 1.483027 17 C 5.898662 5.761671 4.990705 3.821323 2.454547 18 C 6.479624 5.908827 5.304311 4.364642 2.818376 19 C 5.932116 4.986509 4.493243 3.867052 2.425011 20 C 4.977462 3.930413 3.169660 2.667490 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576710 22 C 6.628149 6.180996 3.869493 2.619200 2.688719 23 C 8.499791 8.397631 6.063995 4.791332 4.901585 24 C 8.811844 8.385925 6.018479 4.834574 4.749232 25 C 10.215346 9.658317 7.290814 6.184999 5.984878 26 C 11.294862 10.883489 8.486369 7.339915 7.198783 27 C 12.588240 12.073654 9.681880 8.584749 8.372980 28 C 12.909456 12.179308 9.844645 8.843416 8.523548 29 C 11.984574 11.104844 8.841264 7.917960 7.532608 30 C 10.620210 9.802123 7.517145 6.550546 6.205270 31 C 14.306908 13.515004 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148472 1.079844 2.882886 4.049551 4.422068 34 H 5.199250 5.469875 4.173250 2.767722 2.221494 35 H 7.546484 6.960221 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755287 2.180298 2.208190 37 H 9.263030 9.314737 7.004034 5.731560 5.879562 38 H 11.217589 11.002630 8.605285 7.405457 7.369531 39 H 13.435917 13.014551 10.605643 9.483114 9.308610 40 H 12.417392 11.380495 9.210891 8.390243 7.932152 41 H 9.948692 8.986641 6.786949 5.913922 5.502114 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610251 3.885672 23 C 4.788633 5.656901 6.389666 6.669599 6.161577 24 C 4.880499 5.632729 6.062406 6.221651 5.788342 25 C 6.132392 6.712383 6.954221 7.133686 6.846956 26 C 7.190467 7.746808 8.098719 8.398014 8.142815 27 C 8.396761 8.852438 9.070962 9.366375 9.200270 28 C 8.689669 9.057724 9.053330 9.246459 9.153794 29 C 7.843633 8.196862 8.050541 8.119724 8.027945 30 C 6.538157 6.990894 6.941517 6.986755 6.796232 31 C 10.051270 10.348507 10.260597 10.456188 10.431035 32 H 5.705340 6.392948 7.101168 6.700068 5.841428 33 H 5.500769 6.100515 5.994822 4.900396 3.901564 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088217 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720762 37 H 5.620432 6.437495 7.258114 7.640157 7.172853 38 H 7.230383 7.850381 8.385019 8.760474 8.453176 39 H 9.249855 9.700212 9.989664 10.349483 10.190803 40 H 8.343177 8.616544 8.292730 8.270812 8.245839 41 H 5.999409 6.438364 6.245441 6.145750 5.942107 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047508 9.483567 10.918472 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346627 4.736676 6.078038 35 H 4.883921 5.320164 6.782432 6.368730 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346850 43 H 3.051762 4.063337 6.029626 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787012 11.411516 33 H 11.074261 12.194207 12.177218 11.026464 9.779203 34 H 6.994310 8.272519 8.735485 8.028424 6.704162 35 H 8.162334 9.020987 8.932674 7.958618 6.975292 36 H 6.258312 7.315365 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624803 9.730520 9.738338 8.632253 7.368995 43 H 8.453547 9.654830 9.879111 8.944860 7.635921 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127841 5.620324 6.061148 0.000000 35 H 10.054866 8.139808 6.990113 4.186909 0.000000 36 H 8.604309 6.918888 4.896921 3.974029 5.129431 37 H 6.632311 9.730596 9.760253 5.052150 7.595449 38 H 4.580447 11.775507 11.294083 6.874561 8.503411 39 H 2.671844 14.059698 13.176104 9.046142 9.917098 40 H 2.673134 13.268595 11.201497 8.646726 8.143430 41 H 4.596565 10.791821 8.889464 6.311241 6.326789 42 H 11.039589 5.196829 2.577239 4.782186 6.219360 43 H 11.231954 4.791812 3.555716 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949236 4.294402 0.000000 41 H 4.083756 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875017 10.707083 8.879322 43 H 3.185548 6.905732 8.517515 10.538155 9.360316 41 42 43 41 H 0.000000 42 H 6.531276 0.000000 43 H 6.982815 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989493856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2124 1809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000838 0.000000107 -0.000000265 2 9 0.000000327 0.000001473 -0.000000281 3 9 0.000000870 -0.000000286 0.000000425 4 8 -0.000000485 -0.000000136 -0.000000110 5 1 -0.000000507 -0.000000112 -0.000000106 6 7 0.000000490 -0.000000493 0.000000252 7 7 -0.000000237 -0.000000313 0.000000082 8 7 0.000000172 -0.000000602 0.000000120 9 7 -0.000000184 -0.000000080 0.000000054 10 7 -0.000000102 -0.000000021 -0.000000116 11 6 -0.000000011 -0.000000318 0.000000058 12 6 0.000000548 -0.000000706 0.000000416 13 6 0.000000116 -0.000000708 0.000000206 14 6 -0.000000034 -0.000000314 0.000000018 15 6 0.000000331 0.000000253 0.000000079 16 6 0.000000234 0.000000629 -0.000000086 17 6 0.000000524 0.000000940 -0.000000071 18 6 0.000001000 0.000001015 0.000000023 19 6 0.000001402 0.000000361 0.000000282 20 6 0.000000859 0.000000181 0.000000097 21 6 0.000000087 -0.000000187 0.000000053 22 6 -0.000000298 -0.000000122 -0.000000080 23 6 -0.000000895 0.000000224 -0.000000289 24 6 -0.000000535 0.000000002 -0.000000171 25 6 -0.000000437 0.000000030 -0.000000151 26 6 -0.000000776 0.000000177 -0.000000311 27 6 -0.000000729 0.000000055 -0.000000299 28 6 -0.000000258 -0.000000002 -0.000000146 29 6 0.000000131 -0.000000059 -0.000000025 30 6 0.000000003 -0.000000139 -0.000000005 31 6 -0.000000270 0.000000115 0.000000187 32 1 -0.000000193 -0.000000151 -0.000000025 33 1 0.000000857 -0.000000878 0.000000451 34 1 -0.000000199 0.000000695 -0.000000233 35 1 0.000001137 0.000001258 0.000000076 36 1 0.000000325 -0.000000496 0.000000221 37 1 -0.000001213 0.000000334 -0.000000461 38 1 -0.000001130 0.000000295 -0.000000400 39 1 -0.000001001 0.000000267 -0.000000340 40 1 0.000000426 -0.000000201 0.000000199 41 1 0.000000278 -0.000000206 0.000000144 42 1 0.000000416 -0.000000884 0.000000335 43 1 -0.000000199 -0.000001000 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities 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= 3.68D-11 DEPred=-7.17D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.37835778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93711 0.06289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.472853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295343 7.292383 2 9 0 -1.137259 7.903314 3.757349 3 9 0 3.818463 9.714435 3.897119 4 8 0 3.133854 5.686784 4.876758 5 1 0 3.390433 5.429203 3.965269 6 7 0 5.357710 7.367963 0.980742 7 7 0 4.538660 5.974599 2.543780 8 7 0 5.011176 7.105339 3.122089 9 7 0 2.005101 7.550183 8.468286 10 7 0 -0.404187 9.354717 15.459115 11 6 0 4.766600 6.183699 1.261110 12 6 0 5.489171 7.921415 2.171408 13 6 0 4.924871 7.275085 4.562738 14 6 0 3.516368 7.001175 5.052423 15 6 0 2.372904 8.051389 4.906473 16 6 0 1.033186 7.531621 4.539912 17 6 0 0.076981 8.365172 4.097103 18 6 0 0.271867 9.797760 4.214316 19 6 0 1.548588 10.216229 4.189084 20 6 0 2.585785 9.405064 4.366253 21 6 0 3.014540 7.630049 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049626 5.495460 8.874053 24 6 0 1.314163 6.747656 9.348831 25 6 0 0.937957 7.291314 10.666853 26 6 0 0.268695 6.511994 11.616543 27 6 0 -0.078718 7.037701 12.848058 28 6 0 0.241584 8.363920 13.153331 29 6 0 0.910763 9.151751 12.213424 30 6 0 1.253379 8.616123 10.983736 31 6 0 -0.115865 8.912709 14.429317 32 1 0 4.496746 5.456344 0.509050 33 1 0 5.909657 8.892018 2.388629 34 1 0 0.829904 6.474760 4.644886 35 1 0 -0.578228 10.415042 4.498073 36 1 0 3.615493 8.436263 6.690835 37 1 0 0.527470 4.685066 9.359730 38 1 0 0.014841 5.481091 11.398243 39 1 0 -0.596955 6.426351 13.577655 40 1 0 1.158749 10.179910 12.450628 41 1 0 1.771585 9.219656 10.249397 42 1 0 5.255226 8.280344 4.805182 43 1 0 5.586396 6.550785 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967677 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163763 4.307094 0.981322 0.000000 6 N 7.591477 7.083839 4.047279 4.790704 4.066494 7 N 5.582213 6.116269 4.041854 2.738449 1.906964 8 N 5.633753 6.232462 2.971636 2.935218 2.479353 9 N 2.563262 5.673805 5.372879 4.200644 5.166707 10 N 9.355936 11.814199 12.314216 11.745542 12.724673 11 C 6.831498 6.636553 4.507062 3.998212 3.126592 12 C 6.899407 6.813597 2.997376 4.226111 3.719376 13 C 4.677090 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965989 16 C 3.605589 2.336963 3.596613 2.815971 3.210450 17 C 4.713320 1.342805 3.982360 4.138369 4.429024 18 C 5.633798 2.404866 3.561727 5.052715 5.373245 19 C 5.819266 3.570679 2.342941 4.847870 5.134014 20 C 5.125008 4.060428 1.354730 3.792968 4.076238 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696197 2.907209 3.875394 23 C 1.715764 6.063076 7.087742 4.512093 5.438743 24 C 2.544561 6.213670 6.692866 4.943295 5.918780 25 C 3.990885 7.240326 7.745845 6.397005 7.375183 26 C 4.709670 8.104283 9.079977 7.369858 8.334247 27 C 6.083391 9.192975 10.122857 8.699841 9.670896 28 C 6.771022 9.507779 10.014760 9.167003 10.146344 29 C 6.299686 8.789664 8.827925 8.412776 9.382867 30 C 4.983863 7.644862 7.616172 7.029395 7.998896 31 C 8.201207 10.768149 11.271597 10.593330 11.572607 32 H 7.345233 6.948461 5.483650 4.581206 3.629065 33 H 7.405479 7.246376 2.706475 4.916238 4.563263 34 H 3.021477 2.588092 4.470585 2.445988 2.848048 35 H 6.255881 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610528 3.078923 3.329037 4.064698 37 H 2.446090 6.671965 8.121903 5.281450 6.152277 38 H 4.435974 8.098010 9.415710 7.231896 8.163726 39 H 6.781258 9.945440 11.136435 9.495868 10.454259 40 H 7.123350 9.275109 8.969574 9.025117 9.977522 41 H 4.914456 7.234696 6.692231 6.572839 7.515216 42 H 5.277481 6.488758 2.223844 3.351403 3.508834 43 H 4.675118 6.978205 3.801615 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708913 14.235969 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606477 13 C 3.609249 2.432409 1.453180 4.884059 12.306696 14 C 4.483710 2.896934 2.443663 3.775375 11.367021 15 C 4.978705 3.819146 3.322577 3.615660 10.989503 16 C 5.603212 4.324027 4.244566 4.046861 11.163275 17 C 6.212265 5.294737 5.184990 4.846555 11.415167 18 C 6.498131 5.967644 5.559059 5.113899 11.273813 19 C 5.737202 5.444170 4.775524 5.062388 11.470359 20 C 4.826493 4.347784 3.566400 4.539213 11.488867 21 C 5.803502 4.364693 3.775942 2.407843 9.942344 22 C 7.095595 5.405853 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769844 24 C 9.314504 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041734 9.746740 3.742254 4.826925 27 C 13.057451 11.341451 10.977526 4.877228 3.506011 28 C 13.241549 11.693429 11.178500 5.071668 2.591397 29 C 12.211895 10.805459 10.181040 4.217660 3.507820 30 C 10.884086 9.434171 8.843586 2.833515 4.829293 31 C 14.601727 13.098209 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349034 14.522959 34 H 5.892775 4.291815 4.494394 4.141981 11.258982 35 H 7.542657 7.051194 6.639948 5.535666 11.013583 36 H 6.064796 4.910203 4.056506 2.556918 9.689382 37 H 10.036763 8.013096 8.054161 3.344692 7.737966 38 H 11.858789 9.955400 9.802871 4.102064 5.627721 39 H 13.965203 12.178876 11.884066 5.842889 3.486026 40 H 12.533819 11.280695 10.550632 4.846734 3.489227 41 H 10.109255 8.807022 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152063 2.772485 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744125 4.148324 2.689486 1.559411 0.000000 16 C 5.148380 5.061378 3.900197 2.590412 1.483027 17 C 5.898662 5.761686 4.990705 3.821323 2.454547 18 C 6.479621 5.908841 5.304312 4.364642 2.818376 19 C 5.932110 4.986519 4.493242 3.867051 2.425010 20 C 4.977456 3.930421 3.169659 2.667489 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063994 4.791332 4.901585 24 C 8.811845 8.385929 6.018478 4.834574 4.749232 25 C 10.215347 9.658320 7.290813 6.184999 5.984878 26 C 11.294863 10.883492 8.486368 7.339915 7.198783 27 C 12.588241 12.073657 9.681879 8.584749 8.372980 28 C 12.909456 12.179311 9.844644 8.843416 8.523548 29 C 11.984574 11.104847 8.841263 7.917960 7.532608 30 C 10.620211 9.802126 7.517143 6.550546 6.205271 31 C 14.306909 13.515007 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049557 4.422083 34 H 5.199253 5.469887 4.173250 2.767723 2.221494 35 H 7.546482 6.960235 6.336214 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208190 37 H 9.263033 9.314741 7.004032 5.731559 5.879563 38 H 11.217591 11.002634 8.605285 7.405457 7.369530 39 H 13.435918 13.014554 10.605642 9.483114 9.308610 40 H 12.417392 11.380497 9.210890 8.390243 7.932153 41 H 9.948692 8.986644 6.786947 5.913922 5.502115 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889204 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172569 4.688770 4.610250 3.885673 23 C 4.788633 5.656902 6.389667 6.669600 6.161579 24 C 4.880497 5.632728 6.062406 6.221651 5.788344 25 C 6.132391 6.712381 6.954221 7.133687 6.846958 26 C 7.190465 7.746805 8.098718 8.398014 8.142817 27 C 8.396760 8.852437 9.070962 9.366376 9.200272 28 C 8.689669 9.057724 9.053332 9.246461 9.153797 29 C 7.843634 8.196863 8.050543 8.119727 8.027949 30 C 6.538157 6.990894 6.941519 6.986758 6.796235 31 C 10.051271 10.348508 10.260599 10.456192 10.431039 32 H 5.705337 6.392943 7.101161 6.700058 5.841419 33 H 5.500788 6.100538 5.994846 4.900418 3.901582 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620433 6.437496 7.258117 7.640159 7.172856 38 H 7.230381 7.850377 8.385017 8.760473 8.453177 39 H 9.249853 9.700210 9.989664 10.349484 10.190805 40 H 8.343179 8.616547 8.292734 8.270817 8.245844 41 H 5.999410 6.438365 6.245444 6.145753 5.942111 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047510 9.483568 10.918473 33 H 5.014573 6.460586 8.787334 8.611694 9.788210 34 H 2.965312 3.098459 4.346626 4.736674 6.078036 35 H 4.883920 5.320163 6.782433 6.368729 7.078865 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227599 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206921 7.346848 43 H 3.051762 4.063337 6.029624 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654239 12.787012 11.411515 33 H 11.074266 12.194212 12.177223 11.026469 9.779208 34 H 6.994307 8.272516 8.735484 8.028423 6.704162 35 H 8.162332 9.020986 8.932675 7.958620 6.975293 36 H 6.258312 7.315365 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730518 9.738336 8.632251 7.368993 43 H 8.453546 9.654829 9.879109 8.944858 7.635919 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127841 5.620324 6.061165 0.000000 35 H 10.054869 8.139800 6.990137 4.186910 0.000000 36 H 8.604309 6.918886 4.896926 3.974029 5.129431 37 H 6.632312 9.730599 9.760258 5.052150 7.595453 38 H 4.580447 11.775509 11.294088 6.874557 8.503408 39 H 2.671845 14.059699 13.176109 9.046139 9.917097 40 H 2.673134 13.268594 11.201501 8.646727 8.143433 41 H 4.596565 10.791820 8.889470 6.311241 6.326792 42 H 11.039587 5.196828 2.577238 4.782186 6.219360 43 H 11.231952 4.791815 3.555708 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949237 4.294403 0.000000 41 H 4.083756 4.785586 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875016 10.707082 8.879320 43 H 3.185547 6.905729 8.517514 10.538153 9.360313 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982812 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988308237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3445 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3195 1146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000886 0.000000110 -0.000000268 2 9 0.000000406 0.000001500 -0.000000252 3 9 0.000000957 -0.000000316 0.000000406 4 8 -0.000000492 -0.000000167 -0.000000176 5 1 -0.000000496 -0.000000087 -0.000000044 6 7 0.000000383 -0.000000398 0.000000282 7 7 -0.000000039 -0.000000440 0.000000044 8 7 0.000000187 -0.000000497 0.000000227 9 7 -0.000000119 -0.000000078 0.000000024 10 7 -0.000000169 0.000000039 0.000000044 11 6 -0.000000024 -0.000000431 0.000000086 12 6 0.000000464 -0.000000682 0.000000338 13 6 0.000000121 -0.000000736 0.000000137 14 6 -0.000000083 -0.000000244 0.000000018 15 6 0.000000352 0.000000231 -0.000000096 16 6 0.000000253 0.000000637 -0.000000052 17 6 0.000000427 0.000000966 -0.000000135 18 6 0.000001026 0.000000903 0.000000085 19 6 0.000001301 0.000000581 0.000000181 20 6 0.000000837 0.000000064 0.000000282 21 6 0.000000048 -0.000000239 0.000000139 22 6 -0.000000190 -0.000000111 -0.000000069 23 6 -0.000000891 0.000000192 -0.000000358 24 6 -0.000000515 -0.000000007 -0.000000149 25 6 -0.000000418 0.000000026 -0.000000139 26 6 -0.000000786 0.000000174 -0.000000265 27 6 -0.000000699 0.000000239 -0.000000214 28 6 -0.000000296 0.000000011 -0.000000054 29 6 0.000000050 -0.000000134 0.000000105 30 6 -0.000000005 -0.000000088 0.000000048 31 6 -0.000000129 -0.000000052 -0.000000254 32 1 -0.000000176 -0.000000159 -0.000000028 33 1 0.000000812 -0.000000838 0.000000465 34 1 -0.000000195 0.000000706 -0.000000244 35 1 0.000001163 0.000001233 0.000000067 36 1 0.000000294 -0.000000476 0.000000217 37 1 -0.000001247 0.000000339 -0.000000456 38 1 -0.000001140 0.000000289 -0.000000411 39 1 -0.000000988 0.000000280 -0.000000380 40 1 0.000000415 -0.000000238 0.000000173 41 1 0.000000278 -0.000000208 0.000000126 42 1 0.000000422 -0.000000878 0.000000353 43 1 -0.000000213 -0.000001017 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000047 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.82D-11 DEPred=-3.47D-12 R= 8.12D+00 Trust test= 8.12D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.71486235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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-0.00000 -0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.404685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295344 7.292381 2 9 0 -1.137253 7.903320 3.757348 3 9 0 3.818472 9.714439 3.897136 4 8 0 3.133856 5.686785 4.876757 5 1 0 3.390446 5.429200 3.965273 6 7 0 5.357676 7.367966 0.980735 7 7 0 4.538683 5.974583 2.543786 8 7 0 5.011175 7.105337 3.122087 9 7 0 2.005111 7.550179 8.468289 10 7 0 -0.404201 9.354719 15.459109 11 6 0 4.766601 6.183686 1.261113 12 6 0 5.489136 7.921424 2.171399 13 6 0 4.924874 7.275084 4.562736 14 6 0 3.516373 7.001175 5.052423 15 6 0 2.372909 8.051391 4.906475 16 6 0 1.033192 7.531624 4.539913 17 6 0 0.076987 8.365176 4.097104 18 6 0 0.271875 9.797764 4.214319 19 6 0 1.548596 10.216235 4.189090 20 6 0 2.585790 9.405067 4.366261 21 6 0 3.014546 7.630047 6.283714 22 6 0 2.263969 6.939201 7.351957 23 6 0 1.049624 5.495460 8.874051 24 6 0 1.314168 6.747654 9.348833 25 6 0 0.937961 7.291312 10.666854 26 6 0 0.268696 6.511993 11.616543 27 6 0 -0.078720 7.037701 12.848057 28 6 0 0.241581 8.363920 13.153329 29 6 0 0.910762 9.151750 12.213423 30 6 0 1.253382 8.616121 10.983737 31 6 0 -0.115874 8.912711 14.429312 32 1 0 4.496758 5.456323 0.509058 33 1 0 5.909598 8.892039 2.388613 34 1 0 0.829908 6.474763 4.644886 35 1 0 -0.578221 10.415046 4.498075 36 1 0 3.615498 8.436262 6.690837 37 1 0 0.527462 4.685069 9.359725 38 1 0 0.014843 5.481089 11.398243 39 1 0 -0.596960 6.426351 13.577652 40 1 0 1.158747 10.179910 12.450627 41 1 0 1.771590 9.219654 10.249399 42 1 0 5.255232 8.280342 4.805180 43 1 0 5.586400 6.550782 5.045162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967673 5.278153 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163774 4.307102 0.981322 0.000000 6 N 7.591465 7.083804 4.047281 4.790692 4.066482 7 N 5.582216 6.116290 4.041879 2.738452 1.906964 8 N 5.633752 6.232456 2.971642 2.935215 2.479347 9 N 2.563262 5.673811 5.372871 4.200643 5.166707 10 N 9.355936 11.814193 12.314203 11.745542 12.724674 11 C 6.831493 6.636552 4.507082 3.998206 3.126585 12 C 6.899398 6.813559 2.997364 4.226100 3.719363 13 C 4.677093 6.147578 2.760001 2.414343 2.473605 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709889 3.696437 2.423664 2.484207 2.965995 16 C 3.605587 2.336963 3.596614 2.815970 3.210459 17 C 4.713317 1.342804 3.982362 4.138368 4.429034 18 C 5.633795 2.404866 3.561727 5.052713 5.373254 19 C 5.819265 3.570680 2.342941 4.847871 5.134024 20 C 5.125005 4.060427 1.354730 3.792968 4.076246 21 C 2.870410 4.867713 3.269059 2.402089 3.218726 22 C 1.744267 5.041731 4.696191 2.907209 3.875394 23 C 1.715764 6.063074 7.087735 4.512093 5.438744 24 C 2.544561 6.213673 6.692858 4.943295 5.918781 25 C 3.990885 7.240327 7.745836 6.397006 7.375183 26 C 4.709671 8.104284 9.079968 7.369859 8.334248 27 C 6.083392 9.192974 10.122846 8.699841 9.670896 28 C 6.771022 9.507776 10.014747 9.167003 10.146345 29 C 6.299686 8.789662 8.827912 8.412776 9.382867 30 C 4.983863 7.644862 7.616160 7.029395 7.998896 31 C 8.201207 10.768144 11.271583 10.593331 11.572608 32 H 7.345229 6.948472 5.483676 4.581202 3.629061 33 H 7.405466 7.246316 2.706435 4.916224 4.563249 34 H 3.021475 2.588092 4.470587 2.445987 2.848057 35 H 6.255879 2.677678 4.492537 6.023236 6.394752 36 H 3.736156 5.610528 3.078912 3.329037 4.064698 37 H 2.446090 6.671960 8.121896 5.281451 6.152278 38 H 4.435974 8.098012 9.415702 7.231897 8.163727 39 H 6.781259 9.945438 11.136425 9.495869 10.454260 40 H 7.123350 9.275105 8.969560 9.025117 9.977523 41 H 4.914456 7.234696 6.692218 6.572839 7.515216 42 H 5.277485 6.488757 2.223839 3.351403 3.508830 43 H 4.675123 6.978204 3.801613 2.605729 2.691900 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205873 6.633342 6.149487 0.000000 10 N 15.708906 14.235975 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439422 12 C 1.319575 2.198232 1.340989 7.206045 14.606471 13 C 3.609248 2.432407 1.453180 4.884060 12.306700 14 C 4.483701 2.896941 2.443662 3.775375 11.367021 15 C 4.978688 3.819163 3.322576 3.615662 10.989499 16 C 5.603186 4.324045 4.244562 4.046865 11.163271 17 C 6.212235 5.294758 5.184985 4.846560 11.415161 18 C 6.498104 5.967666 5.559056 5.113904 11.273805 19 C 5.737182 5.444194 4.775525 5.062391 11.470351 20 C 4.826481 4.347807 3.566402 4.539211 11.488858 21 C 5.803493 4.364701 3.775942 2.407842 9.942344 22 C 7.095585 5.405859 5.046438 1.298653 8.870163 23 C 9.185316 7.243986 7.167334 2.302057 7.769844 24 C 9.314494 7.569926 7.250390 1.377245 6.861855 25 C 10.647096 8.982382 8.576081 2.457541 5.387463 26 C 11.821625 10.041738 9.746740 3.742254 4.826925 27 C 13.057442 11.341456 10.977527 4.877228 3.506010 28 C 13.241541 11.693435 11.178501 5.071668 2.591397 29 C 12.211888 10.805465 10.181041 4.217660 3.507820 30 C 10.884078 9.434176 8.843586 2.833515 4.829293 31 C 14.601719 13.098214 12.546178 6.472161 1.157145 32 H 2.148963 2.100112 3.132379 8.598948 16.208668 33 H 2.146982 3.227234 2.130130 7.349019 14.522948 34 H 5.892749 4.291830 4.494389 4.141985 11.258979 35 H 7.542629 7.051217 6.639945 5.535673 11.013576 36 H 6.064792 4.910210 4.056507 2.556917 9.689383 37 H 10.036751 8.013099 8.054161 3.344691 7.737966 38 H 11.858779 9.955404 9.802871 4.102064 5.627721 39 H 13.965194 12.178880 11.884067 5.842889 3.486026 40 H 12.533812 11.280702 10.550633 4.846734 3.489228 41 H 10.109247 8.807028 8.109490 2.452352 5.647423 42 H 3.933104 3.308152 2.067125 4.951242 12.111551 43 H 4.152068 2.772472 2.082458 5.053931 12.336922 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480936 2.540598 0.000000 14 C 4.074972 3.610949 1.516145 0.000000 15 C 4.744128 4.148301 2.689486 1.559411 0.000000 16 C 5.148380 5.061348 3.900196 2.590412 1.483026 17 C 5.898663 5.761650 4.990704 3.821323 2.454546 18 C 6.479626 5.908806 5.304311 4.364641 2.818376 19 C 5.932120 4.986490 4.493243 3.867053 2.425011 20 C 4.977467 3.930398 3.169660 2.667489 1.472953 21 C 5.512548 4.808288 2.595596 1.470846 1.576711 22 C 6.628148 6.180990 3.869494 2.619200 2.688720 23 C 8.499788 8.397625 6.063997 4.791332 4.901584 24 C 8.811843 8.385920 6.018480 4.834575 4.749232 25 C 10.215346 9.658312 7.290816 6.184999 5.984878 26 C 11.294860 10.883484 8.486371 7.339916 7.198783 27 C 12.588239 12.073649 9.681882 8.584750 8.372979 28 C 12.909456 12.179303 9.844648 8.843416 8.523546 29 C 11.984574 11.104839 8.841266 7.917960 7.532606 30 C 10.620210 9.802118 7.517146 6.550546 6.205270 31 C 14.306908 13.515000 11.200013 10.235880 9.880301 32 H 1.080490 3.134472 4.463573 4.897948 5.530135 33 H 3.148472 1.079844 2.882887 4.049541 4.422046 34 H 5.199249 5.469860 4.173249 2.767722 2.221493 35 H 7.546486 6.960200 6.336213 5.359805 3.803002 36 H 5.990079 4.919441 2.755288 2.180298 2.208190 37 H 9.263027 9.314732 7.004036 5.731560 5.879561 38 H 11.217587 11.002626 8.605288 7.405457 7.369531 39 H 13.435916 13.014547 10.605646 9.483114 9.308609 40 H 12.417393 11.380490 9.210893 8.390242 7.932151 41 H 9.948692 8.986636 6.786950 5.913921 5.502114 42 H 4.146703 2.668396 1.085569 2.172793 2.893176 43 H 3.889198 3.185378 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366540 1.343790 0.000000 20 C 2.439366 2.729086 2.351914 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126239 4.172572 4.688773 4.610253 3.885671 23 C 4.788631 5.656900 6.389665 6.669599 6.161575 24 C 4.880498 5.632730 6.062407 6.221652 5.788341 25 C 6.132391 6.712382 6.954220 7.133686 6.846954 26 C 7.190465 7.746806 8.098717 8.398012 8.142812 27 C 8.396759 8.852435 9.070959 9.366373 9.200266 28 C 8.689666 9.057721 9.053327 9.246456 9.153790 29 C 7.843631 8.196860 8.050539 8.119722 8.027941 30 C 6.538156 6.990893 6.941516 6.986754 6.796229 31 C 10.051267 10.348503 10.260593 10.456184 10.431031 32 H 5.705345 6.392955 7.101176 6.700079 5.841438 33 H 5.500742 6.100481 5.994786 4.900362 3.901536 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323913 36 H 3.480395 4.387888 4.377973 3.701233 2.720760 37 H 5.620429 6.437491 7.258111 7.640156 7.172851 38 H 7.230382 7.850379 8.385017 8.760473 8.453174 39 H 9.249852 9.700208 9.989660 10.349480 10.190799 40 H 8.343175 8.616542 8.292728 8.270810 8.245836 41 H 5.999408 6.438364 6.245442 6.145750 5.942105 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349118 9.047507 9.483567 10.918472 33 H 5.014556 6.460570 8.787320 8.611680 9.788196 34 H 2.965313 3.098462 4.346625 4.736675 6.078037 35 H 4.883922 5.320168 6.782431 6.368732 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151191 6.480619 6.206924 7.346852 43 H 3.051763 4.063338 6.029629 6.067314 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787014 11.411517 33 H 11.074253 12.194199 12.177210 11.026455 9.779194 34 H 6.994308 8.272516 8.735482 8.028422 6.704161 35 H 8.162333 9.020984 8.932671 7.958617 6.975293 36 H 6.258312 7.315366 7.290566 6.190838 4.903155 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730523 9.738341 8.632256 7.368997 43 H 8.453551 9.654835 9.879116 8.944864 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464219 4.163291 0.000000 34 H 10.127838 5.620327 6.061125 0.000000 35 H 10.054862 8.139816 6.990077 4.186909 0.000000 36 H 8.604309 6.918891 4.896913 3.974029 5.129432 37 H 6.632312 9.730594 9.760245 5.052147 7.595447 38 H 4.580447 11.775506 11.294076 6.874559 8.503409 39 H 2.671844 14.059697 13.176097 9.046139 9.917095 40 H 2.673134 13.268597 11.201488 8.646724 8.143429 41 H 4.596565 10.791823 8.889454 6.311240 6.326792 42 H 11.039592 5.196830 2.577240 4.782186 6.219361 43 H 11.231959 4.791806 3.555727 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622495 2.247662 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500086 6.336046 4.949236 4.294403 0.000000 41 H 4.083756 4.785586 4.287524 4.948721 2.478523 42 H 2.503745 7.484763 8.875020 10.707087 8.879325 43 H 3.185550 6.905736 8.517519 10.538160 9.360320 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982817 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991892841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000007 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3224 1105. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000756 0.000000169 -0.000000275 2 9 0.000000331 0.000001464 -0.000000269 3 9 0.000000935 -0.000000237 0.000000335 4 8 -0.000000471 -0.000000119 0.000000019 5 1 -0.000000531 -0.000000205 -0.000000266 6 7 0.000000583 -0.000000722 0.000000310 7 7 -0.000000537 -0.000000336 0.000000071 8 7 0.000000170 -0.000000716 0.000000103 9 7 -0.000000220 -0.000000124 -0.000000063 10 7 -0.000000029 -0.000000083 -0.000000269 11 6 0.000000089 -0.000000056 -0.000000052 12 6 0.000000656 -0.000000671 0.000000264 13 6 0.000000064 -0.000000678 0.000000382 14 6 0.000000005 -0.000000391 0.000000121 15 6 0.000000288 0.000000122 0.000000363 16 6 0.000000084 0.000000611 -0.000000182 17 6 0.000000680 0.000001078 -0.000000068 18 6 0.000001034 0.000001123 0.000000020 19 6 0.000000915 0.000000207 0.000000309 20 6 0.000001065 0.000000352 0.000000071 21 6 0.000000149 -0.000000180 0.000000008 22 6 -0.000000446 -0.000000056 -0.000000110 23 6 -0.000000936 0.000000203 -0.000000217 24 6 -0.000000519 0.000000075 -0.000000204 25 6 -0.000000475 0.000000060 -0.000000142 26 6 -0.000000786 0.000000191 -0.000000308 27 6 -0.000000749 -0.000000017 -0.000000355 28 6 -0.000000225 0.000000019 -0.000000199 29 6 0.000000164 -0.000000059 -0.000000073 30 6 0.000000009 -0.000000159 -0.000000023 31 6 -0.000000363 0.000000201 0.000000447 32 1 -0.000000207 -0.000000127 0.000000021 33 1 0.000000928 -0.000000888 0.000000451 34 1 -0.000000194 0.000000681 -0.000000225 35 1 0.000001243 0.000001200 0.000000050 36 1 0.000000373 -0.000000510 0.000000222 37 1 -0.000001197 0.000000277 -0.000000435 38 1 -0.000001118 0.000000278 -0.000000400 39 1 -0.000001002 0.000000260 -0.000000319 40 1 0.000000440 -0.000000197 0.000000213 41 1 0.000000284 -0.000000212 0.000000162 42 1 0.000000445 -0.000000833 0.000000325 43 1 -0.000000175 -0.000000997 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000106 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -2.27D-12 DEPred=-1.40D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.91158857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80252 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28221 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.995619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295344 7.292384 2 9 0 -1.137268 7.903309 3.757348 3 9 0 3.818451 9.714428 3.897095 4 8 0 3.133849 5.686783 4.876759 5 1 0 3.390415 5.429207 3.965264 6 7 0 5.357757 7.367956 0.980752 7 7 0 4.538635 5.974617 2.543774 8 7 0 5.011178 7.105340 3.122092 9 7 0 2.005087 7.550188 8.468281 10 7 0 -0.404165 9.354711 15.459126 11 6 0 4.766603 6.183711 1.261108 12 6 0 5.489216 7.921402 2.171421 13 6 0 4.924865 7.275087 4.562742 14 6 0 3.516361 7.001175 5.052421 15 6 0 2.372897 8.051389 4.906468 16 6 0 1.033179 7.531619 4.539909 17 6 0 0.076972 8.365169 4.097101 18 6 0 0.271858 9.797758 4.214311 19 6 0 1.548579 10.216223 4.189075 20 6 0 2.585778 9.405062 4.366241 21 6 0 3.014530 7.630052 6.283709 22 6 0 2.263951 6.939208 7.351951 23 6 0 1.049624 5.495461 8.874055 24 6 0 1.314155 6.747660 9.348829 25 6 0 0.937952 7.291317 10.666852 26 6 0 0.268700 6.511993 11.616546 27 6 0 -0.078707 7.037698 12.848064 28 6 0 0.241591 8.363918 13.153335 29 6 0 0.910759 9.151753 12.213424 30 6 0 1.253370 8.616127 10.983733 31 6 0 -0.115850 8.912705 14.429325 32 1 0 4.496737 5.456367 0.509043 33 1 0 5.909732 8.891990 2.388650 34 1 0 0.829898 6.474758 4.644884 35 1 0 -0.578236 10.415040 4.498072 36 1 0 3.615485 8.436265 6.690832 37 1 0 0.527475 4.685064 9.359734 38 1 0 0.014851 5.481088 11.398248 39 1 0 -0.596935 6.426345 13.577665 40 1 0 1.158743 10.179913 12.450627 41 1 0 1.771569 9.219663 10.249391 42 1 0 5.255218 8.280347 4.805186 43 1 0 5.586389 6.550788 5.045175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967682 5.278147 0.000000 4 O 2.844512 4.940497 4.201231 0.000000 5 H 3.741703 5.163751 4.307084 0.981322 0.000000 6 N 7.591491 7.083886 4.047276 4.790718 4.066509 7 N 5.582209 6.116248 4.041822 2.738446 1.906965 8 N 5.633754 6.232471 2.971626 2.935221 2.479362 9 N 2.563262 5.673798 5.372892 4.200644 5.166706 10 N 9.355935 11.814213 12.314238 11.745541 12.724672 11 C 6.831505 6.636560 4.507036 3.998219 3.126601 12 C 6.899420 6.813646 2.997390 4.226124 3.719391 13 C 4.677086 6.147583 2.760004 2.414343 2.473618 14 C 3.359427 4.913993 2.964418 1.380145 1.915426 15 C 3.709892 3.696439 2.423667 2.484209 2.965981 16 C 3.605592 2.336963 3.596610 2.815973 3.210439 17 C 4.713322 1.342805 3.982357 4.138371 4.429013 18 C 5.633801 2.404867 3.561726 5.052717 5.373236 19 C 5.819265 3.570677 2.342941 4.847868 5.134002 20 C 5.125011 4.060428 1.354729 3.792968 4.076229 21 C 2.870410 4.867710 3.269073 2.402091 3.218725 22 C 1.744267 5.041721 4.696206 2.907210 3.875393 23 C 1.715764 6.063079 7.087751 4.512092 5.438742 24 C 2.544561 6.213668 6.692878 4.943295 5.918779 25 C 3.990884 7.240326 7.745861 6.397005 7.375182 26 C 4.709670 8.104290 9.079992 7.369857 8.334246 27 C 6.083391 9.192985 10.122874 8.699839 9.670894 28 C 6.771021 9.507786 10.014779 9.167002 10.146343 29 C 6.299686 8.789667 8.827945 8.412776 9.382866 30 C 4.983863 7.644861 7.616190 7.029395 7.998895 31 C 8.201207 10.768160 11.271617 10.593330 11.572606 32 H 7.345239 6.948455 5.483616 4.581211 3.629071 33 H 7.405496 7.246450 2.706523 4.916255 4.563281 34 H 3.021480 2.588092 4.470582 2.445989 2.848036 35 H 6.255882 2.677682 4.492537 6.023238 6.394733 36 H 3.736153 5.610529 3.078939 3.329037 4.064698 37 H 2.446090 6.671972 8.121912 5.281448 6.152275 38 H 4.435973 8.098018 9.415723 7.231894 8.163723 39 H 6.781258 9.945452 11.136452 9.495866 10.454257 40 H 7.123350 9.275112 8.969595 9.025118 9.977522 41 H 4.914456 7.234691 6.692249 6.572840 7.515216 42 H 5.277477 6.488760 2.223852 3.351403 3.508839 43 H 4.675111 6.978208 3.801619 2.605729 2.691924 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205894 6.633330 6.149488 0.000000 10 N 15.708923 14.235962 13.659722 7.611354 0.000000 11 C 1.352959 1.319441 2.091048 7.838149 15.439424 12 C 1.319575 2.198232 1.340989 7.206066 14.606485 13 C 3.609249 2.432411 1.453181 4.884057 12.306688 14 C 4.483722 2.896925 2.443665 3.775376 11.367021 15 C 4.978727 3.819127 3.322580 3.615659 10.989509 16 C 5.603246 4.324007 4.244573 4.046858 11.163285 17 C 6.212307 5.294714 5.184998 4.846549 11.415179 18 C 6.498170 5.967620 5.559066 5.113894 11.273826 19 C 5.737230 5.444142 4.775525 5.062385 11.470373 20 C 4.826511 4.347757 3.566398 4.539217 11.488881 21 C 5.803513 4.364684 3.775943 2.407843 9.942344 22 C 7.095607 5.405847 5.046441 1.298653 8.870163 23 C 9.185341 7.243980 7.167335 2.302057 7.769844 24 C 9.314516 7.569917 7.250391 1.377245 6.861855 25 C 10.647117 8.982372 8.576081 2.457541 5.387463 26 C 11.821646 10.041729 9.746739 3.742254 4.826925 27 C 13.057462 11.341445 10.977524 4.877227 3.506011 28 C 13.241559 11.693423 11.178498 5.071668 2.591397 29 C 12.211906 10.805452 10.181039 4.217661 3.507820 30 C 10.884097 9.434164 8.843585 2.833515 4.829292 31 C 14.601738 13.098202 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208668 33 H 2.146982 3.227234 2.130130 7.349054 14.522973 34 H 5.892807 4.291799 4.494401 4.141979 11.258991 35 H 7.542697 7.051171 6.639954 5.535657 11.013596 36 H 6.064801 4.910194 4.056504 2.556919 9.689381 37 H 10.036777 8.013093 8.054161 3.344692 7.737967 38 H 11.858801 9.955396 9.802869 4.102063 5.627722 39 H 13.965215 12.178871 11.884064 5.842889 3.486027 40 H 12.533829 11.280688 10.550631 4.846734 3.489227 41 H 10.109266 8.807015 8.109490 2.452352 5.647423 42 H 3.933099 3.308151 2.067124 4.951237 12.111536 43 H 4.152057 2.772502 2.082461 5.053927 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480939 2.540596 0.000000 14 C 4.074974 3.610974 1.516145 0.000000 15 C 4.744123 4.148352 2.689486 1.559411 0.000000 16 C 5.148383 5.061416 3.900199 2.590412 1.483028 17 C 5.898665 5.761732 4.990708 3.821323 2.454548 18 C 6.479620 5.908886 5.304314 4.364643 2.818377 19 C 5.932102 4.986557 4.493241 3.867049 2.425008 20 C 4.977444 3.930450 3.169659 2.667489 1.472954 21 C 5.512548 4.808312 2.595593 1.470846 1.576708 22 C 6.628153 6.181013 3.869492 2.619200 2.688717 23 C 8.499799 8.397646 6.063990 4.791331 4.901588 24 C 8.811849 8.385940 6.018475 4.834574 4.749233 25 C 10.215351 9.658331 7.290809 6.184999 5.984881 26 C 11.294867 10.883502 8.486362 7.339914 7.198787 27 C 12.588244 12.073666 9.681872 8.584748 8.372985 28 C 12.909459 12.179319 9.844638 8.843416 8.523553 29 C 11.984575 11.104857 8.841259 7.917961 7.532612 30 C 10.620212 9.802136 7.517140 6.550547 6.205273 31 C 14.306911 13.515015 11.200003 10.235879 9.880310 32 H 1.080490 3.134472 4.463576 4.897944 5.530117 33 H 3.148471 1.079844 2.882883 4.049578 4.422129 34 H 5.199259 5.469922 4.173252 2.767723 2.221495 35 H 7.546482 6.960280 6.336214 5.359804 3.803001 36 H 5.990074 4.919454 2.755282 2.180298 2.208191 37 H 9.263040 9.314752 7.004027 5.731558 5.879566 38 H 11.217596 11.002642 8.605278 7.405455 7.369534 39 H 13.435922 13.014562 10.605634 9.483112 9.308616 40 H 12.417392 11.380507 9.210886 8.390244 7.932157 41 H 9.948692 8.986656 6.786946 5.913923 5.502117 42 H 4.146699 2.668391 1.085569 2.172793 2.893174 43 H 3.889211 3.185355 1.093144 2.118471 3.549306 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412677 1.450528 0.000000 19 C 2.756052 2.366536 1.343788 0.000000 20 C 2.439367 2.729088 2.351918 1.328590 0.000000 21 C 2.641265 3.735090 4.062464 3.636590 2.647862 22 C 3.126233 4.172564 4.688766 4.610246 3.885675 23 C 4.788636 5.656904 6.389671 6.669602 6.161585 24 C 4.880498 5.632727 6.062406 6.221652 5.788350 25 C 6.132393 6.712382 6.954223 7.133690 6.846966 26 C 7.190471 7.746811 8.098725 8.398020 8.142826 27 C 8.396767 8.852445 9.070972 9.366385 9.200283 28 C 8.689675 9.057731 9.053341 9.246470 9.153809 29 C 7.843638 8.196866 8.050548 8.119734 8.027959 30 C 6.538159 6.990894 6.941520 6.986761 6.796244 31 C 10.051279 10.348518 10.260611 10.456204 10.431053 32 H 5.705330 6.392934 7.101147 6.700038 5.841398 33 H 5.500845 6.100609 5.994921 4.900488 3.901638 34 H 1.081341 2.107277 3.396930 3.837034 3.427453 35 H 3.303411 2.189075 1.088217 2.158321 3.323916 36 H 3.480396 4.387889 4.377974 3.701235 2.720770 37 H 5.620439 6.437502 7.258124 7.640163 7.172863 38 H 7.230387 7.850385 8.385025 8.760480 8.453186 39 H 9.249862 9.700221 9.989676 10.349494 10.190817 40 H 8.343182 8.616550 8.292739 8.270824 8.245855 41 H 5.999409 6.438362 6.245440 6.145754 5.942118 42 H 4.296112 5.227123 5.242666 4.226865 2.929773 43 H 4.684981 5.877457 6.283104 5.520166 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409578 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345755 7.349119 9.047516 9.483570 10.918474 33 H 5.014595 6.460606 8.787351 8.611712 9.788227 34 H 2.965311 3.098457 4.346630 4.736674 6.078038 35 H 4.883915 5.320156 6.782434 6.368726 7.078865 36 H 1.084839 2.122476 4.471961 3.900315 4.928369 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728097 2.737245 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035150 2.670400 2.141894 42 H 2.762172 4.151186 6.480610 6.206916 7.346843 43 H 3.051759 4.063334 6.029617 6.067305 7.332094 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931776 13.254688 13.654240 12.787011 11.411514 33 H 11.074281 12.194226 12.177238 11.026485 9.779226 34 H 6.994313 8.272523 8.735490 8.028427 6.704163 35 H 8.162338 9.020995 8.932682 7.958621 6.975290 36 H 6.258311 7.315364 7.290565 6.190838 4.903156 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624794 9.730510 9.738329 8.632245 7.368988 43 H 8.453535 9.654816 9.879098 8.944849 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464246 4.163290 0.000000 34 H 10.127848 5.620321 6.061214 0.000000 35 H 10.054879 8.139788 6.990212 4.186911 0.000000 36 H 8.604308 6.918881 4.896941 3.974030 5.129429 37 H 6.632312 9.730606 9.760273 5.052156 7.595458 38 H 4.580448 11.775513 11.294102 6.874563 8.503415 39 H 2.671845 14.059703 13.176122 9.046147 9.917109 40 H 2.673134 13.268592 11.201519 8.646730 8.143434 41 H 4.596566 10.791818 8.889489 6.311240 6.326783 42 H 11.039579 5.196826 2.577235 4.782187 6.219359 43 H 11.231939 4.791826 3.555686 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543496 0.000000 38 H 6.622492 2.247660 0.000000 39 H 8.319419 4.699712 2.453090 0.000000 40 H 6.500087 6.336046 4.949237 4.294403 0.000000 41 H 4.083758 4.785587 4.287525 4.948721 2.478523 42 H 2.503737 7.484753 8.875008 10.707073 8.879315 43 H 3.185542 6.905720 8.517502 10.538139 9.360306 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982809 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3982363527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000007 -0.000012 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000974 -0.000000010 -0.000000310 2 9 0.000000581 0.000001580 -0.000000203 3 9 0.000001151 -0.000000351 0.000000395 4 8 -0.000000529 -0.000000185 -0.000000369 5 1 -0.000000432 0.000000099 0.000000174 6 7 0.000000308 -0.000000294 0.000000185 7 7 0.000000148 -0.000000333 -0.000000058 8 7 0.000000100 -0.000000406 0.000000612 9 7 -0.000000100 -0.000000067 0.000000081 10 7 -0.000000278 0.000000148 0.000000330 11 6 -0.000000140 -0.000000678 0.000000242 12 6 0.000000455 -0.000000774 0.000000321 13 6 0.000000149 -0.000000845 -0.000000167 14 6 -0.000000091 -0.000000073 -0.000000185 15 6 0.000000465 0.000000179 -0.000000517 16 6 0.000000360 0.000000728 0.000000060 17 6 0.000000122 0.000000869 -0.000000183 18 6 0.000001010 0.000000651 0.000000149 19 6 0.000001577 0.000001008 0.000000048 20 6 0.000000524 -0.000000289 0.000000503 21 6 -0.000000180 -0.000000331 0.000000273 22 6 0.000000113 -0.000000136 0.000000093 23 6 -0.000000815 0.000000161 -0.000000495 24 6 -0.000000484 0.000000029 -0.000000064 25 6 -0.000000366 -0.000000013 -0.000000136 26 6 -0.000000773 0.000000167 -0.000000327 27 6 -0.000000703 0.000000244 -0.000000142 28 6 -0.000000317 -0.000000044 -0.000000034 29 6 0.000000080 -0.000000088 0.000000091 30 6 -0.000000003 -0.000000081 0.000000066 31 6 -0.000000030 -0.000000130 -0.000000543 32 1 -0.000000185 -0.000000166 -0.000000067 33 1 0.000000808 -0.000000740 0.000000525 34 1 -0.000000194 0.000000723 -0.000000242 35 1 0.000001125 0.000001238 0.000000069 36 1 0.000000217 -0.000000418 0.000000217 37 1 -0.000001301 0.000000397 -0.000000472 38 1 -0.000001189 0.000000323 -0.000000415 39 1 -0.000001011 0.000000295 -0.000000391 40 1 0.000000400 -0.000000236 0.000000175 41 1 0.000000261 -0.000000211 0.000000110 42 1 0.000000398 -0.000000909 0.000000384 43 1 -0.000000258 -0.000001028 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000129 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities 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= 7.28D-11 DEPred=-7.00D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.24409225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51524 0.48476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 -0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 -0.00000 0.00000 -0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 0.00000 2.61418 R40 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 -0.00000 0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 -0.00000 0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 -0.00000 0.00000 0.00000 2.64015 R44 2.71034 -0.00000 -0.00000 0.00000 -0.00000 2.71034 R45 2.61604 0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 -0.00000 0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 -0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00353 D91 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D93 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D94 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D95 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.109118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295344 7.292383 2 9 0 -1.137261 7.903309 3.757352 3 9 0 3.818459 9.714433 3.897113 4 8 0 3.133856 5.686784 4.876759 5 1 0 3.390433 5.429205 3.965269 6 7 0 5.357716 7.367962 0.980742 7 7 0 4.538657 5.974602 2.543780 8 7 0 5.011177 7.105340 3.122089 9 7 0 2.005102 7.550183 8.468286 10 7 0 -0.404186 9.354716 15.459116 11 6 0 4.766600 6.183701 1.261109 12 6 0 5.489176 7.921414 2.171409 13 6 0 4.924870 7.275088 4.562738 14 6 0 3.516368 7.001176 5.052422 15 6 0 2.372903 8.051389 4.906472 16 6 0 1.033185 7.531619 4.539913 17 6 0 0.076978 8.365168 4.097104 18 6 0 0.271864 9.797757 4.214315 19 6 0 1.548585 10.216227 4.189081 20 6 0 2.585782 9.405063 4.366250 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666853 26 6 0 0.268689 6.511996 11.616540 27 6 0 -0.078723 7.037703 12.848056 28 6 0 0.241585 8.363919 13.153332 29 6 0 0.910769 9.151749 12.213427 30 6 0 1.253385 8.616122 10.983739 31 6 0 -0.115864 8.912709 14.429318 32 1 0 4.496744 5.456347 0.509050 33 1 0 5.909666 8.892015 2.388630 34 1 0 0.829904 6.474758 4.644888 35 1 0 -0.578232 10.415039 4.498073 36 1 0 3.615491 8.436266 6.690834 37 1 0 0.527472 4.685066 9.359730 38 1 0 0.014830 5.481095 11.398238 39 1 0 -0.596965 6.426354 13.577651 40 1 0 1.158760 10.179907 12.450633 41 1 0 1.771595 9.219653 10.249402 42 1 0 5.255225 8.280347 4.805182 43 1 0 5.586396 6.550788 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844513 4.940495 4.201231 0.000000 5 H 3.741704 5.163762 4.307091 0.981322 0.000000 6 N 7.591478 7.083847 4.047278 4.790706 4.066495 7 N 5.582211 6.116267 4.041848 2.738448 1.906963 8 N 5.633753 6.232464 2.971633 2.935218 2.479353 9 N 2.563262 5.673804 5.372882 4.200644 5.166706 10 N 9.355936 11.814198 12.314221 11.745542 12.724673 11 C 6.831498 6.636554 4.507057 3.998212 3.126592 12 C 6.899409 6.813605 2.997377 4.226112 3.719377 13 C 4.677090 6.147581 2.760002 2.414343 2.473611 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965987 16 C 3.605588 2.336963 3.596612 2.815972 3.210448 17 C 4.713318 1.342805 3.982360 4.138369 4.429023 18 C 5.633797 2.404867 3.561727 5.052715 5.373244 19 C 5.819265 3.570679 2.342941 4.847869 5.134012 20 C 5.125008 4.060428 1.354729 3.792968 4.076236 21 C 2.870410 4.867711 3.269066 2.402090 3.218725 22 C 1.744267 5.041726 4.696199 2.907209 3.875393 23 C 1.715764 6.063074 7.087743 4.512092 5.438743 24 C 2.544561 6.213668 6.692868 4.943295 5.918780 25 C 3.990885 7.240324 7.745849 6.397005 7.375182 26 C 4.709670 8.104276 9.079979 7.369858 8.334247 27 C 6.083391 9.192969 10.122860 8.699840 9.670895 28 C 6.771022 9.507777 10.014764 9.167003 10.146344 29 C 6.299686 8.789667 8.827930 8.412776 9.382866 30 C 4.983863 7.644865 7.616177 7.029395 7.998895 31 C 8.201207 10.768148 11.271601 10.593330 11.572607 32 H 7.345232 6.948461 5.483643 4.581206 3.629065 33 H 7.405482 7.246388 2.706482 4.916240 4.563265 34 H 3.021475 2.588092 4.470584 2.445988 2.848047 35 H 6.255880 2.677680 4.492537 6.023237 6.394742 36 H 3.736155 5.610528 3.078926 3.329037 4.064698 37 H 2.446090 6.671962 8.121903 5.281449 6.152276 38 H 4.435974 8.097999 9.415711 7.231896 8.163725 39 H 6.781258 9.945431 11.136438 9.495868 10.454259 40 H 7.123351 9.275115 8.969581 9.025117 9.977522 41 H 4.914456 7.234703 6.692237 6.572839 7.515215 42 H 5.277481 6.488759 2.223846 3.351403 3.508834 43 H 4.675116 6.978206 3.801615 2.605728 2.691911 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633335 6.149487 0.000000 10 N 15.708915 14.235968 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206056 14.606480 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483712 2.896932 2.443663 3.775375 11.367021 15 C 4.978708 3.819142 3.322577 3.615661 10.989504 16 C 5.603217 4.324024 4.244568 4.046861 11.163276 17 C 6.212272 5.294733 5.184991 4.846554 11.415167 18 C 6.498137 5.967640 5.559060 5.113899 11.273814 19 C 5.737206 5.444165 4.775524 5.062389 11.470362 20 C 4.826496 4.347779 3.566399 4.539214 11.488870 21 C 5.803503 4.364692 3.775942 2.407843 9.942344 22 C 7.095596 5.405852 5.046439 1.298653 8.870163 23 C 9.185328 7.243981 7.167334 2.302057 7.769844 24 C 9.314505 7.569921 7.250391 1.377245 6.861856 25 C 10.647107 8.982376 8.576081 2.457541 5.387464 26 C 11.821636 10.041733 9.746741 3.742254 4.826925 27 C 13.057453 11.341450 10.977527 4.877228 3.506011 28 C 13.241550 11.693428 11.178500 5.071668 2.591397 29 C 12.211897 10.805457 10.181039 4.217660 3.507820 30 C 10.884088 9.434169 8.843585 2.833515 4.829293 31 C 14.601729 13.098208 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349038 14.522963 34 H 5.892780 4.291813 4.494395 4.141980 11.258982 35 H 7.542663 7.051191 6.639949 5.535666 11.013584 36 H 6.064797 4.910201 4.056506 2.556918 9.689383 37 H 10.036764 8.013095 8.054161 3.344692 7.737967 38 H 11.858790 9.955400 9.802872 4.102064 5.627721 39 H 13.965205 12.178875 11.884067 5.842889 3.486026 40 H 12.533821 11.280693 10.550631 4.846734 3.489227 41 H 10.109257 8.807020 8.109488 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951240 12.111545 43 H 4.152062 2.772488 2.082460 5.053929 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074972 3.610962 1.516145 0.000000 15 C 4.744124 4.148328 2.689486 1.559411 0.000000 16 C 5.148380 5.061384 3.900198 2.590412 1.483027 17 C 5.898662 5.761693 4.990706 3.821323 2.454547 18 C 6.479620 5.908847 5.304312 4.364642 2.818376 19 C 5.932108 4.986525 4.493242 3.867051 2.425010 20 C 4.977453 3.930425 3.169659 2.667489 1.472953 21 C 5.512547 4.808301 2.595595 1.470846 1.576710 22 C 6.628150 6.181002 3.869493 2.619200 2.688719 23 C 8.499793 8.397636 6.063994 4.791331 4.901585 24 C 8.811845 8.385931 6.018478 4.834574 4.749232 25 C 10.215347 9.658322 7.290813 6.184999 5.984879 26 C 11.294863 10.883494 8.486369 7.339916 7.198782 27 C 12.588241 12.073659 9.681880 8.584749 8.372980 28 C 12.909456 12.179313 9.844644 8.843416 8.523549 29 C 11.984573 11.104849 8.841262 7.917960 7.532611 30 C 10.620210 9.802127 7.517142 6.550546 6.205273 31 C 14.306909 13.515009 11.200009 10.235880 9.880305 32 H 1.080490 3.134472 4.463575 4.897945 5.530123 33 H 3.148471 1.079844 2.882885 4.049561 4.422090 34 H 5.199254 5.469893 4.173251 2.767723 2.221494 35 H 7.546481 6.960242 6.336214 5.359805 3.803002 36 H 5.990076 4.919448 2.755286 2.180298 2.208191 37 H 9.263032 9.314742 7.004031 5.731559 5.879563 38 H 11.217591 11.002636 8.605287 7.405457 7.369528 39 H 13.435918 13.014556 10.605643 9.483114 9.308609 40 H 12.417392 11.380499 9.210888 8.390243 7.932157 41 H 9.948691 8.986646 6.786945 5.913922 5.502119 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889205 3.185366 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647860 22 C 3.126236 4.172568 4.688770 4.610250 3.885674 23 C 4.788631 5.656900 6.389666 6.669600 6.161579 24 C 4.880496 5.632727 6.062405 6.221652 5.788345 25 C 6.132390 6.712380 6.954220 7.133688 6.846960 26 C 7.190462 7.746800 8.098714 8.398012 8.142817 27 C 8.396758 8.852432 9.070959 9.366375 9.200273 28 C 8.689669 9.057723 9.053332 9.246463 9.153800 29 C 7.843636 8.196866 8.050548 8.119732 8.027953 30 C 6.538159 6.990897 6.941523 6.986762 6.796239 31 C 10.051271 10.348508 10.260600 10.456194 10.431042 32 H 5.705335 6.392942 7.101158 6.700055 5.841415 33 H 5.500797 6.100550 5.994857 4.900428 3.901591 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480395 4.387888 4.377973 3.701234 2.720765 37 H 5.620432 6.437494 7.258116 7.640159 7.172856 38 H 7.230375 7.850369 8.385010 8.760469 8.453176 39 H 9.249849 9.700204 9.989659 10.349481 10.190804 40 H 8.343183 8.616552 8.292741 8.270824 8.245849 41 H 5.999415 6.438372 6.245452 6.145761 5.942117 42 H 4.296113 5.227123 5.242666 4.226866 2.929774 43 H 4.684980 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345757 7.349117 9.047510 9.483567 10.918472 33 H 5.014577 6.460590 8.787337 8.611697 9.788213 34 H 2.965312 3.098459 4.346624 4.736672 6.078034 35 H 4.883919 5.320163 6.782432 6.368729 7.078865 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480614 6.206920 7.346848 43 H 3.051761 4.063335 6.029623 6.067310 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787011 11.411514 33 H 11.074270 12.194215 12.177227 11.026472 9.779211 34 H 6.994304 8.272513 8.735483 8.028425 6.704163 35 H 8.162327 9.020982 8.932675 7.958624 6.975298 36 H 6.258313 7.315366 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730519 9.738336 8.632250 7.368991 43 H 8.453547 9.654829 9.879108 8.944855 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464235 4.163290 0.000000 34 H 10.127840 5.620323 6.061173 0.000000 35 H 10.054869 8.139798 6.990148 4.186910 0.000000 36 H 8.604310 6.918885 4.896928 3.974029 5.129430 37 H 6.632312 9.730598 9.760260 5.052148 7.595451 38 H 4.580447 11.775508 11.294092 6.874551 8.503399 39 H 2.671845 14.059698 13.176112 9.046135 9.917090 40 H 2.673134 13.268594 11.201504 8.646730 8.143441 41 H 4.596566 10.791819 8.889472 6.311245 6.326801 42 H 11.039587 5.196828 2.577238 4.782187 6.219360 43 H 11.231951 4.791817 3.555706 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500085 6.336046 4.949237 4.294403 0.000000 41 H 4.083755 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484758 8.875018 10.707084 8.879318 43 H 3.185547 6.905728 8.517517 10.538155 9.360309 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982807 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988299308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000006 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2859. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2475 1672. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 0.000000127 -0.000000245 2 9 0.000000403 0.000001498 -0.000000248 3 9 0.000001100 -0.000000262 0.000000316 4 8 -0.000000476 -0.000000167 -0.000000179 5 1 -0.000000536 -0.000000119 -0.000000071 6 7 0.000000589 -0.000000553 0.000000416 7 7 -0.000000465 -0.000000432 -0.000000031 8 7 0.000000254 -0.000000455 0.000000195 9 7 -0.000000146 -0.000000107 -0.000000092 10 7 -0.000000128 0.000000033 0.000000051 11 6 0.000000004 -0.000000315 0.000000042 12 6 0.000000601 -0.000000668 0.000000178 13 6 0.000000056 -0.000000733 0.000000257 14 6 -0.000000064 -0.000000267 0.000000068 15 6 0.000000373 0.000000079 0.000000140 16 6 0.000000113 0.000000676 -0.000000145 17 6 0.000000548 0.000000990 -0.000000116 18 6 0.000001068 0.000001013 0.000000089 19 6 0.000001051 0.000000493 0.000000187 20 6 0.000000794 0.000000133 0.000000269 21 6 0.000000047 -0.000000255 0.000000132 22 6 -0.000000263 -0.000000022 -0.000000091 23 6 -0.000000890 0.000000172 -0.000000347 24 6 -0.000000530 0.000000029 -0.000000149 25 6 -0.000000440 0.000000063 -0.000000145 26 6 -0.000000789 0.000000158 -0.000000236 27 6 -0.000000661 0.000000364 -0.000000143 28 6 -0.000000311 0.000000045 0.000000026 29 6 -0.000000030 -0.000000170 0.000000208 30 6 -0.000000027 -0.000000088 0.000000052 31 6 -0.000000103 -0.000000137 -0.000000461 32 1 -0.000000208 -0.000000144 -0.000000003 33 1 0.000000890 -0.000000902 0.000000498 34 1 -0.000000184 0.000000705 -0.000000246 35 1 0.000001232 0.000001195 0.000000059 36 1 0.000000316 -0.000000480 0.000000207 37 1 -0.000001230 0.000000305 -0.000000430 38 1 -0.000001111 0.000000262 -0.000000410 39 1 -0.000000939 0.000000270 -0.000000395 40 1 0.000000401 -0.000000264 0.000000145 41 1 0.000000262 -0.000000201 0.000000104 42 1 0.000000432 -0.000000839 0.000000346 43 1 -0.000000174 -0.000001030 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000082 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.27D-11 DEPred=-5.11D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 9.12D-05 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 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.48634385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33491 0.66509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.808029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295342 7.292381 2 9 0 -1.137256 7.903334 3.757355 3 9 0 3.818476 9.714431 3.897126 4 8 0 3.133848 5.686783 4.876756 5 1 0 3.390426 5.429204 3.965266 6 7 0 5.357706 7.367960 0.980740 7 7 0 4.538652 5.974596 2.543777 8 7 0 5.011174 7.105333 3.122087 9 7 0 2.005107 7.550179 8.468288 10 7 0 -0.404202 9.354719 15.459109 11 6 0 4.766590 6.183698 1.261106 12 6 0 5.489171 7.921409 2.171408 13 6 0 4.924871 7.275076 4.562737 14 6 0 3.516368 7.001172 5.052422 15 6 0 2.372908 8.051391 4.906474 16 6 0 1.033188 7.531630 4.539915 17 6 0 0.076986 8.365186 4.097109 18 6 0 0.271881 9.797773 4.214322 19 6 0 1.548604 10.216237 4.189090 20 6 0 2.585795 9.405066 4.366258 21 6 0 3.014544 7.630045 6.283714 22 6 0 2.263966 6.939200 7.351956 23 6 0 1.049623 5.495459 8.874052 24 6 0 1.314166 6.747654 9.348832 25 6 0 0.937959 7.291312 10.666853 26 6 0 0.268727 6.511981 11.616556 27 6 0 -0.078689 7.037689 12.848070 28 6 0 0.241578 8.363920 13.153328 29 6 0 0.910726 9.151762 12.213408 30 6 0 1.253347 8.616133 10.983722 31 6 0 -0.115876 8.912711 14.429312 32 1 0 4.496731 5.456347 0.509045 33 1 0 5.909662 8.892009 2.388629 34 1 0 0.829901 6.474769 4.644888 35 1 0 -0.578212 10.415059 4.498081 36 1 0 3.615500 8.436257 6.690837 37 1 0 0.527460 4.685068 9.359725 38 1 0 0.014903 5.481068 11.398269 39 1 0 -0.596902 6.426331 13.577678 40 1 0 1.158685 10.179930 12.450601 41 1 0 1.771529 9.219674 10.249373 42 1 0 5.255234 8.280332 4.805183 43 1 0 5.586393 6.550770 5.045162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844513 4.940495 4.201231 0.000000 5 H 3.741704 5.163763 4.307092 0.981322 0.000000 6 N 7.591476 7.083837 4.047279 4.790704 4.066493 7 N 5.582212 6.116268 4.041852 2.738449 1.906963 8 N 5.633752 6.232461 2.971634 2.935217 2.479352 9 N 2.563262 5.673804 5.372877 4.200643 5.166706 10 N 9.355936 11.814184 12.314213 11.745542 12.724673 11 C 6.831497 6.636551 4.507061 3.998211 3.126591 12 C 6.899407 6.813596 2.997375 4.226110 3.719374 13 C 4.677089 6.147580 2.760000 2.414342 2.473609 14 C 3.359428 4.913992 2.964414 1.380145 1.915425 15 C 3.709891 3.696438 2.423664 2.484207 2.965987 16 C 3.605590 2.336963 3.596613 2.815971 3.210449 17 C 4.713321 1.342805 3.982361 4.138369 4.429024 18 C 5.633800 2.404866 3.561727 5.052714 5.373244 19 C 5.819268 3.570680 2.342941 4.847870 5.134013 20 C 5.125008 4.060428 1.354730 3.792967 4.076237 21 C 2.870410 4.867712 3.269062 2.402089 3.218725 22 C 1.744267 5.041728 4.696195 2.907208 3.875393 23 C 1.715764 6.063076 7.087739 4.512092 5.438743 24 C 2.544561 6.213669 6.692864 4.943294 5.918779 25 C 3.990885 7.240322 7.745843 6.397005 7.375182 26 C 4.709671 8.104301 9.079978 7.369857 8.334246 27 C 6.083392 9.192987 10.122857 8.699839 9.670894 28 C 6.771022 9.507767 10.014757 9.167003 10.146344 29 C 6.299686 8.789632 8.827918 8.412777 9.382867 30 C 4.983863 7.644831 7.616166 7.029396 7.998897 31 C 8.201207 10.768135 11.271593 10.593331 11.572607 32 H 7.345231 6.948459 5.483649 4.581206 3.629065 33 H 7.405478 7.246375 2.706474 4.916238 4.563262 34 H 3.021477 2.588092 4.470585 2.445988 2.848048 35 H 6.255884 2.677679 4.492537 6.023236 6.394742 36 H 3.736155 5.610527 3.078919 3.329037 4.064697 37 H 2.446090 6.671962 8.121900 5.281449 6.152276 38 H 4.435974 8.098050 9.415714 7.231893 8.163723 39 H 6.781259 9.945464 11.136437 9.495866 10.454258 40 H 7.123351 9.275061 8.969565 9.025119 9.977524 41 H 4.914456 7.234644 6.692220 6.572842 7.515217 42 H 5.277480 6.488759 2.223843 3.351402 3.508832 43 H 4.675116 6.978205 3.801614 2.605727 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149487 0.000000 10 N 15.708914 14.235970 13.659727 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606479 13 C 3.609248 2.432409 1.453180 4.884059 12.306700 14 C 4.483710 2.896933 2.443663 3.775375 11.367022 15 C 4.978703 3.819144 3.322576 3.615661 10.989500 16 C 5.603211 4.324025 4.244565 4.046861 11.163268 17 C 6.212263 5.294735 5.184988 4.846555 11.415155 18 C 6.498128 5.967641 5.559057 5.113900 11.273802 19 C 5.737199 5.444167 4.775522 5.062390 11.470353 20 C 4.826492 4.347782 3.566398 4.539213 11.488863 21 C 5.803501 4.364693 3.775942 2.407843 9.942344 22 C 7.095594 5.405852 5.046438 1.298653 8.870163 23 C 9.185326 7.243982 7.167334 2.302057 7.769844 24 C 9.314503 7.569921 7.250390 1.377245 6.861855 25 C 10.647104 8.982377 8.576081 2.457541 5.387463 26 C 11.821633 10.041731 9.746737 3.742254 4.826925 27 C 13.057450 11.341449 10.977524 4.877227 3.506010 28 C 13.241549 11.693430 11.178501 5.071668 2.591397 29 C 12.211896 10.805461 10.181044 4.217661 3.507820 30 C 10.884087 9.434173 8.843590 2.833516 4.829293 31 C 14.601727 13.098210 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208666 33 H 2.146983 3.227234 2.130130 7.349034 14.522962 34 H 5.892775 4.291815 4.494394 4.141980 11.258974 35 H 7.542653 7.051191 6.639945 5.535667 11.013570 36 H 6.064796 4.910203 4.056506 2.556919 9.689385 37 H 10.036762 8.013095 8.054161 3.344691 7.737966 38 H 11.858786 9.955396 9.802864 4.102063 5.627721 39 H 13.965202 12.178873 11.884062 5.842889 3.486026 40 H 12.533821 11.280699 10.550639 4.846735 3.489228 41 H 10.109257 8.807026 8.109497 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111550 43 H 4.152063 2.772484 2.082459 5.053931 12.336922 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610960 1.516145 0.000000 15 C 4.744123 4.148322 2.689486 1.559411 0.000000 16 C 5.148378 5.061377 3.900197 2.590412 1.483026 17 C 5.898659 5.761684 4.990705 3.821323 2.454546 18 C 6.479617 5.908838 5.304311 4.364641 2.818376 19 C 5.932107 4.986517 4.493242 3.867051 2.425011 20 C 4.977454 3.930419 3.169659 2.667488 1.472953 21 C 5.512547 4.808298 2.595595 1.470846 1.576711 22 C 6.628149 6.181000 3.869493 2.619200 2.688720 23 C 8.499791 8.397634 6.063994 4.791331 4.901586 24 C 8.811844 8.385928 6.018478 4.834574 4.749233 25 C 10.215347 9.658320 7.290814 6.184999 5.984878 26 C 11.294861 10.883490 8.486364 7.339914 7.198789 27 C 12.588240 12.073655 9.681876 8.584748 8.372985 28 C 12.909456 12.179312 9.844648 8.843417 8.523547 29 C 11.984574 11.104850 8.841272 7.917962 7.532601 30 C 10.620211 9.802129 7.517152 6.550548 6.205263 31 C 14.306909 13.515008 11.200013 10.235880 9.880301 32 H 1.080490 3.134472 4.463574 4.897946 5.530123 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199252 5.469887 4.173251 2.767723 2.221494 35 H 7.546478 6.960232 6.336213 5.359804 3.803001 36 H 5.990076 4.919446 2.755287 2.180298 2.208190 37 H 9.263031 9.314740 7.004032 5.731559 5.879562 38 H 11.217588 11.002629 8.605275 7.405454 7.369542 39 H 13.435917 13.014551 10.605636 9.483112 9.308618 40 H 12.417393 11.380503 9.210904 8.390246 7.932141 41 H 9.948693 8.986650 6.786963 5.913925 5.502100 42 H 4.146701 2.668394 1.085569 2.172793 2.893177 43 H 3.889203 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610253 3.885673 23 C 4.788632 5.656902 6.389668 6.669602 6.161579 24 C 4.880497 5.632728 6.062407 6.221653 5.788344 25 C 6.132389 6.712379 6.954219 7.133687 6.846957 26 C 7.190475 7.746821 8.098735 8.398027 8.142823 27 C 8.396767 8.852447 9.070974 9.366386 9.200277 28 C 8.689663 9.057715 9.053324 9.246457 9.153794 29 C 7.843617 8.196837 8.050517 8.119709 8.027938 30 C 6.538139 6.990868 6.941492 6.986740 6.796224 31 C 10.051264 10.348498 10.260590 10.456186 10.431035 32 H 5.705335 6.392941 7.101157 6.700055 5.841417 33 H 5.500787 6.100537 5.994843 4.900415 3.901581 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387887 4.377972 3.701233 2.720762 37 H 5.620431 6.437494 7.258115 7.640159 7.172854 38 H 7.230403 7.850410 8.385050 8.760498 8.453190 39 H 9.249867 9.700231 9.989686 10.349501 10.190813 40 H 8.343153 8.616508 8.292692 8.270787 8.245827 41 H 5.999379 6.438322 6.245397 6.145720 5.942091 42 H 4.296113 5.227123 5.242666 4.226867 2.929775 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115102 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704714 4.230319 32 H 6.345758 7.349117 9.047509 9.483566 10.918472 33 H 5.014573 6.460586 8.787333 8.611694 9.788210 34 H 2.965312 3.098459 4.346625 4.736672 6.078033 35 H 4.883920 5.320166 6.782435 6.368731 7.078864 36 H 1.084839 2.122475 4.471962 3.900316 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762176 4.151188 6.480614 6.206920 7.346849 43 H 3.051762 4.063336 6.029623 6.067311 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787011 11.411514 33 H 11.074264 12.194210 12.177224 11.026473 9.779212 34 H 6.994316 8.272521 8.735477 8.028407 6.704144 35 H 8.162353 9.021002 8.932667 7.958588 6.975262 36 H 6.258310 7.315364 7.290568 6.190844 4.903161 37 H 2.915106 4.250976 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624796 9.730515 9.738339 8.632261 7.369002 43 H 8.453538 9.654824 9.879115 8.944874 7.635935 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464233 4.163290 0.000000 34 H 10.127833 5.620323 6.061165 0.000000 35 H 10.054857 8.139796 6.990134 4.186910 0.000000 36 H 8.604311 6.918886 4.896925 3.974028 5.129430 37 H 6.632311 9.730597 9.760258 5.052147 7.595452 38 H 4.580447 11.775508 11.294083 6.874577 8.503449 39 H 2.671845 14.059699 13.176105 9.046150 9.917125 40 H 2.673134 13.268593 11.201509 8.646702 8.143382 41 H 4.596565 10.791818 8.889477 6.311213 6.326736 42 H 11.039591 5.196828 2.577239 4.782188 6.219361 43 H 11.231959 4.791814 3.555709 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622489 2.247663 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500094 6.336045 4.949237 4.294403 0.000000 41 H 4.083767 4.785585 4.287525 4.948721 2.478523 42 H 2.503743 7.484759 8.875005 10.707075 8.879335 43 H 3.185550 6.905730 8.517496 10.538142 9.360338 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982839 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990771767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000027 0.000022 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000787 0.000000152 -0.000000227 2 9 0.000000338 0.000001489 -0.000000260 3 9 0.000000997 -0.000000239 0.000000366 4 8 -0.000000489 -0.000000059 -0.000000041 5 1 -0.000000519 -0.000000308 -0.000000287 6 7 0.000000431 -0.000000477 0.000000261 7 7 -0.000000145 -0.000000314 0.000000090 8 7 0.000000262 -0.000000666 0.000000021 9 7 -0.000000141 -0.000000125 0.000000002 10 7 -0.000000115 0.000000004 -0.000000093 11 6 0.000000006 -0.000000361 0.000000069 12 6 0.000000475 -0.000000615 0.000000427 13 6 0.000000078 -0.000000659 0.000000216 14 6 -0.000000075 -0.000000296 0.000000235 15 6 0.000000353 0.000000134 0.000000317 16 6 0.000000178 0.000000586 -0.000000161 17 6 0.000000604 0.000000993 -0.000000100 18 6 0.000001058 0.000001152 0.000000046 19 6 0.000001023 0.000000315 0.000000289 20 6 0.000000898 0.000000226 0.000000126 21 6 0.000000190 -0.000000197 -0.000000059 22 6 -0.000000462 -0.000000013 -0.000000132 23 6 -0.000000969 0.000000225 -0.000000285 24 6 -0.000000519 0.000000016 -0.000000203 25 6 -0.000000460 0.000000032 -0.000000158 26 6 -0.000000790 0.000000175 -0.000000261 27 6 -0.000000746 0.000000143 -0.000000299 28 6 -0.000000278 0.000000091 -0.000000068 29 6 0.000000093 -0.000000134 0.000000042 30 6 0.000000026 -0.000000101 0.000000030 31 6 -0.000000203 -0.000000009 -0.000000014 32 1 -0.000000190 -0.000000176 -0.000000032 33 1 0.000000858 -0.000000877 0.000000442 34 1 -0.000000200 0.000000716 -0.000000228 35 1 0.000001225 0.000001187 0.000000036 36 1 0.000000340 -0.000000535 0.000000226 37 1 -0.000001202 0.000000304 -0.000000426 38 1 -0.000001122 0.000000279 -0.000000415 39 1 -0.000000999 0.000000271 -0.000000366 40 1 0.000000444 -0.000000234 0.000000186 41 1 0.000000306 -0.000000228 0.000000151 42 1 0.000000437 -0.000000868 0.000000339 43 1 -0.000000205 -0.000000999 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000041 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities 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= 1.36D-11 DEPred=-1.81D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 8.62D-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 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.27472088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69951 0.30049 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 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.451331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295343 7.292382 2 9 0 -1.137261 7.903324 3.757349 3 9 0 3.818466 9.714430 3.897114 4 8 0 3.133848 5.686783 4.876756 5 1 0 3.390423 5.429204 3.965266 6 7 0 5.357725 7.367958 0.980745 7 7 0 4.538649 5.974603 2.543778 8 7 0 5.011176 7.105336 3.122090 9 7 0 2.005098 7.550183 8.468285 10 7 0 -0.404186 9.354715 15.459116 11 6 0 4.766598 6.183701 1.261108 12 6 0 5.489186 7.921407 2.171413 13 6 0 4.924868 7.275081 4.562739 14 6 0 3.516365 7.001174 5.052422 15 6 0 2.372903 8.051391 4.906471 16 6 0 1.033184 7.531626 4.539911 17 6 0 0.076980 8.365179 4.097103 18 6 0 0.271871 9.797767 4.214315 19 6 0 1.548593 10.216232 4.189082 20 6 0 2.585787 9.405065 4.366251 21 6 0 3.014537 7.630048 6.283711 22 6 0 2.263958 6.939204 7.351953 23 6 0 1.049624 5.495460 8.874053 24 6 0 1.314161 6.747656 9.348831 25 6 0 0.937957 7.291313 10.666853 26 6 0 0.268715 6.511987 11.616552 27 6 0 -0.078697 7.037693 12.848068 28 6 0 0.241584 8.363919 13.153332 29 6 0 0.910743 9.151757 12.213416 30 6 0 1.253359 8.616130 10.983728 31 6 0 -0.115864 8.912708 14.429318 32 1 0 4.496738 5.456351 0.509046 33 1 0 5.909685 8.892004 2.388637 34 1 0 0.829899 6.474765 4.644885 35 1 0 -0.578222 10.415051 4.498074 36 1 0 3.615492 8.436261 6.690835 37 1 0 0.527467 4.685066 9.359730 38 1 0 0.014879 5.481077 11.398259 39 1 0 -0.596918 6.426337 13.577671 40 1 0 1.158713 10.179921 12.450614 41 1 0 1.771549 9.219667 10.249383 42 1 0 5.255226 8.280339 4.805185 43 1 0 5.586391 6.550779 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220740 0.000000 3 F 5.967678 5.278150 0.000000 4 O 2.844513 4.940495 4.201231 0.000000 5 H 3.741704 5.163760 4.307090 0.981322 0.000000 6 N 7.591481 7.083855 4.047278 4.790708 4.066498 7 N 5.582211 6.116263 4.041843 2.738448 1.906964 8 N 5.633753 6.232465 2.971632 2.935219 2.479356 9 N 2.563262 5.673803 5.372883 4.200644 5.166706 10 N 9.355935 11.814198 12.314222 11.745542 12.724672 11 C 6.831500 6.636556 4.507054 3.998214 3.126594 12 C 6.899411 6.813613 2.997380 4.226115 3.719380 13 C 4.677088 6.147581 2.760001 2.414343 2.473612 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709892 3.696438 2.423665 2.484208 2.965987 16 C 3.605592 2.336963 3.596612 2.815972 3.210447 17 C 4.713323 1.342805 3.982360 4.138369 4.429021 18 C 5.633801 2.404867 3.561727 5.052715 5.373242 19 C 5.819268 3.570679 2.342941 4.847869 5.134010 20 C 5.125010 4.060428 1.354729 3.792968 4.076235 21 C 2.870410 4.867711 3.269066 2.402090 3.218725 22 C 1.744267 5.041726 4.696199 2.907209 3.875393 23 C 1.715764 6.063080 7.087744 4.512092 5.438743 24 C 2.544561 6.213671 6.692870 4.943295 5.918780 25 C 3.990885 7.240327 7.745850 6.397005 7.375182 26 C 4.709670 8.104299 9.079983 7.369857 8.334246 27 C 6.083391 9.192988 10.122864 8.699840 9.670894 28 C 6.771021 9.507778 10.014765 9.167003 10.146344 29 C 6.299686 8.789651 8.827929 8.412777 9.382867 30 C 4.983863 7.644848 7.616176 7.029396 7.998896 31 C 8.201207 10.768148 11.271602 10.593330 11.572607 32 H 7.345234 6.948460 5.483639 4.581207 3.629067 33 H 7.405484 7.246399 2.706490 4.916243 4.563269 34 H 3.021479 2.588092 4.470584 2.445988 2.848045 35 H 6.255884 2.677680 4.492537 6.023237 6.394740 36 H 3.736154 5.610528 3.078927 3.329037 4.064698 37 H 2.446090 6.671969 8.121905 5.281449 6.152276 38 H 4.435973 8.098038 9.415717 7.231894 8.163723 39 H 6.781258 9.945461 11.136443 9.495866 10.454258 40 H 7.123350 9.275087 8.969577 9.025118 9.977523 41 H 4.914456 7.234669 6.692232 6.572841 7.515217 42 H 5.277479 6.488759 2.223846 3.351403 3.508835 43 H 4.675114 6.978206 3.801615 2.605728 2.691913 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205886 6.633334 6.149487 0.000000 10 N 15.708917 14.235967 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206058 14.606481 13 C 3.609248 2.432409 1.453180 4.884058 12.306695 14 C 4.483714 2.896931 2.443664 3.775375 11.367021 15 C 4.978712 3.819140 3.322578 3.615661 10.989504 16 C 5.603223 4.324021 4.244569 4.046861 11.163276 17 C 6.212279 5.294730 5.184992 4.846554 11.415167 18 C 6.498143 5.967636 5.559061 5.113899 11.273815 19 C 5.737210 5.444160 4.775524 5.062390 11.470363 20 C 4.826499 4.347775 3.566399 4.539215 11.488871 21 C 5.803505 4.364690 3.775942 2.407843 9.942344 22 C 7.095599 5.405851 5.046439 1.298653 8.870162 23 C 9.185331 7.243981 7.167334 2.302057 7.769844 24 C 9.314508 7.569920 7.250391 1.377245 6.861855 25 C 10.647109 8.982375 8.576081 2.457541 5.387463 26 C 11.821637 10.041731 9.746738 3.742254 4.826925 27 C 13.057454 11.341448 10.977524 4.877227 3.506010 28 C 13.241552 11.693427 11.178500 5.071668 2.591397 29 C 12.211900 10.805458 10.181042 4.217661 3.507820 30 C 10.884090 9.434170 8.843588 2.833515 4.829292 31 C 14.601731 13.098207 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349041 14.522965 34 H 5.892786 4.291811 4.494397 4.141980 11.258982 35 H 7.542669 7.051186 6.639949 5.535665 11.013585 36 H 6.064798 4.910200 4.056505 2.556919 9.689383 37 H 10.036767 8.013095 8.054161 3.344692 7.737966 38 H 11.858791 9.955396 9.802866 4.102063 5.627721 39 H 13.965206 12.178872 11.884063 5.842889 3.486026 40 H 12.533824 11.280695 10.550635 4.846735 3.489227 41 H 10.109260 8.807022 8.109493 2.452353 5.647423 42 H 3.933101 3.308151 2.067124 4.951238 12.111544 43 H 4.152061 2.772490 2.082460 5.053928 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610965 1.516145 0.000000 15 C 4.744124 4.148333 2.689486 1.559411 0.000000 16 C 5.148381 5.061390 3.900198 2.590412 1.483027 17 C 5.898663 5.761700 4.990706 3.821323 2.454547 18 C 6.479620 5.908854 5.304312 4.364641 2.818376 19 C 5.932107 4.986531 4.493242 3.867050 2.425010 20 C 4.977452 3.930430 3.169659 2.667489 1.472953 21 C 5.512547 4.808303 2.595595 1.470846 1.576710 22 C 6.628151 6.181004 3.869492 2.619200 2.688719 23 C 8.499794 8.397638 6.063992 4.791331 4.901587 24 C 8.811846 8.385932 6.018477 4.834574 4.749233 25 C 10.215348 9.658324 7.290812 6.184999 5.984880 26 C 11.294863 10.883494 8.486363 7.339914 7.198788 27 C 12.588241 12.073659 9.681874 8.584748 8.372985 28 C 12.909457 12.179314 9.844643 8.843416 8.523550 29 C 11.984574 11.104852 8.841265 7.917962 7.532606 30 C 10.620212 9.802131 7.517146 6.550547 6.205268 31 C 14.306909 13.515010 11.200008 10.235880 9.880305 32 H 1.080490 3.134472 4.463575 4.897945 5.530123 33 H 3.148471 1.079844 2.882885 4.049564 4.422098 34 H 5.199256 5.469899 4.173251 2.767723 2.221494 35 H 7.546481 6.960249 6.336213 5.359804 3.803001 36 H 5.990075 4.919449 2.755285 2.180298 2.208191 37 H 9.263035 9.314744 7.004030 5.731559 5.879565 38 H 11.217591 11.002634 8.605276 7.405454 7.369539 39 H 13.435919 13.014555 10.605635 9.483112 9.308617 40 H 12.417393 11.380503 9.210895 8.390245 7.932149 41 H 9.948693 8.986651 6.786954 5.913924 5.502108 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889206 3.185364 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647860 22 C 3.126236 4.172568 4.688770 4.610251 3.885674 23 C 4.788635 5.656905 6.389671 6.669604 6.161582 24 C 4.880499 5.632730 6.062408 6.221654 5.788347 25 C 6.132392 6.712383 6.954223 7.133691 6.846962 26 C 7.190474 7.746818 8.098733 8.398025 8.142825 27 C 8.396768 8.852448 9.070975 9.366387 9.200280 28 C 8.689670 9.057725 9.053334 9.246464 9.153801 29 C 7.843628 8.196853 8.050534 8.119722 8.027948 30 C 6.538149 6.990883 6.941508 6.986752 6.796234 31 C 10.051271 10.348509 10.260601 10.456195 10.431043 32 H 5.705335 6.392941 7.101156 6.700052 5.841412 33 H 5.500806 6.100561 5.994869 4.900439 3.901600 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387888 4.377973 3.701234 2.720765 37 H 5.620436 6.437500 7.258121 7.640163 7.172859 38 H 7.230397 7.850400 8.385041 8.760491 8.453189 39 H 9.249865 9.700228 9.989683 10.349499 10.190815 40 H 8.343167 8.616529 8.292716 8.270806 8.245840 41 H 5.999394 6.438343 6.245420 6.145738 5.942104 42 H 4.296113 5.227123 5.242666 4.226866 2.929774 43 H 4.684980 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625474 5.704714 4.230319 32 H 6.345757 7.349118 9.047512 9.483568 10.918473 33 H 5.014580 6.460593 8.787339 8.611700 9.788215 34 H 2.965312 3.098459 4.346628 4.736674 6.078036 35 H 4.883919 5.320163 6.782437 6.368732 7.078868 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069680 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035150 2.670400 2.141894 42 H 2.762174 4.151187 6.480612 6.206918 7.346846 43 H 3.051761 4.063335 6.029620 6.067308 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654239 12.787011 11.411515 33 H 11.074269 12.194215 12.177229 11.026476 9.779216 34 H 6.994315 8.272523 8.735484 8.028417 6.704154 35 H 8.162349 9.021001 8.932677 7.958607 6.975279 36 H 6.258310 7.315364 7.290566 6.190841 4.903158 37 H 2.915105 4.250975 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624795 9.730513 9.738334 8.632253 7.368995 43 H 8.453536 9.654820 9.879107 8.944862 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464237 4.163290 0.000000 34 H 10.127840 5.620324 6.061181 0.000000 35 H 10.054870 8.139796 6.990160 4.186910 0.000000 36 H 8.604310 6.918885 4.896930 3.974029 5.129430 37 H 6.632311 9.730601 9.760263 5.052152 7.595457 38 H 4.580447 11.775510 11.294089 6.874572 8.503436 39 H 2.671844 14.059700 13.176111 9.046150 9.917120 40 H 2.673134 13.268593 11.201511 8.646716 8.143409 41 H 4.596565 10.791819 8.889480 6.311227 6.326762 42 H 11.039585 5.196828 2.577238 4.782187 6.219360 43 H 11.231949 4.791818 3.555702 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500090 6.336045 4.949236 4.294403 0.000000 41 H 4.083762 4.785586 4.287524 4.948721 2.478523 42 H 2.503740 7.484756 8.875007 10.707074 8.879325 43 H 3.185546 6.905725 8.517498 10.538141 9.360322 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982824 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986550525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -0.000008 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3445 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000867 0.000000147 -0.000000327 2 9 0.000000421 0.000001507 -0.000000251 3 9 0.000000995 -0.000000281 0.000000406 4 8 -0.000000526 -0.000000148 -0.000000105 5 1 -0.000000461 -0.000000030 -0.000000061 6 7 0.000000311 -0.000000463 0.000000290 7 7 -0.000000054 -0.000000524 0.000000017 8 7 0.000000143 -0.000000567 0.000000348 9 7 -0.000000117 -0.000000105 -0.000000008 10 7 -0.000000151 0.000000002 -0.000000069 11 6 0.000000045 -0.000000257 0.000000064 12 6 0.000000503 -0.000000701 0.000000170 13 6 0.000000108 -0.000000757 0.000000212 14 6 -0.000000036 -0.000000282 -0.000000056 15 6 0.000000349 0.000000204 -0.000000085 16 6 0.000000228 0.000000651 -0.000000065 17 6 0.000000431 0.000001014 -0.000000092 18 6 0.000001000 0.000000833 0.000000061 19 6 0.000001370 0.000000570 0.000000223 20 6 0.000000763 0.000000069 0.000000230 21 6 -0.000000018 -0.000000259 0.000000135 22 6 -0.000000156 -0.000000147 -0.000000010 23 6 -0.000000909 0.000000170 -0.000000351 24 6 -0.000000498 0.000000058 -0.000000119 25 6 -0.000000413 0.000000024 -0.000000131 26 6 -0.000000780 0.000000171 -0.000000297 27 6 -0.000000714 0.000000059 -0.000000287 28 6 -0.000000264 -0.000000015 -0.000000150 29 6 0.000000118 -0.000000064 -0.000000048 30 6 0.000000002 -0.000000101 0.000000011 31 6 -0.000000233 0.000000107 0.000000147 32 1 -0.000000177 -0.000000140 0.000000001 33 1 0.000000822 -0.000000822 0.000000472 34 1 -0.000000195 0.000000700 -0.000000225 35 1 0.000001159 0.000001244 0.000000061 36 1 0.000000305 -0.000000467 0.000000213 37 1 -0.000001263 0.000000331 -0.000000457 38 1 -0.000001123 0.000000288 -0.000000396 39 1 -0.000000995 0.000000264 -0.000000335 40 1 0.000000400 -0.000000189 0.000000188 41 1 0.000000256 -0.000000203 0.000000131 42 1 0.000000426 -0.000000869 0.000000347 43 1 -0.000000206 -0.000001019 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000483 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 0.000000055 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities 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= -2.09D-11 DEPred=-2.45D-12 R= 8.53D+00 Trust test= 8.53D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.51139073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41171 0.58829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000010 0.000004 NO Predicted change in Energy=-1.513416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295342 7.292382 2 9 0 -1.137255 7.903330 3.757353 3 9 0 3.818474 9.714434 3.897129 4 8 0 3.133850 5.686783 4.876756 5 1 0 3.390432 5.429202 3.965268 6 7 0 5.357696 7.367962 0.980738 7 7 0 4.538662 5.974592 2.543780 8 7 0 5.011175 7.105334 3.122087 9 7 0 2.005108 7.550179 8.468288 10 7 0 -0.404203 9.354720 15.459108 11 6 0 4.766594 6.183694 1.261108 12 6 0 5.489159 7.921414 2.171404 13 6 0 4.924872 7.275079 4.562736 14 6 0 3.516370 7.001173 5.052422 15 6 0 2.372908 8.051391 4.906475 16 6 0 1.033189 7.531628 4.539915 17 6 0 0.076986 8.365183 4.097107 18 6 0 0.271878 9.797770 4.214321 19 6 0 1.548601 10.216236 4.189089 20 6 0 2.585794 9.405067 4.366259 21 6 0 3.014545 7.630046 6.283714 22 6 0 2.263967 6.939201 7.351956 23 6 0 1.049626 5.495459 8.874052 24 6 0 1.314167 6.747654 9.348832 25 6 0 0.937960 7.291312 10.666854 26 6 0 0.268716 6.511985 11.616551 27 6 0 -0.078701 7.037694 12.848065 28 6 0 0.241578 8.363920 13.153328 29 6 0 0.910739 9.151758 12.213414 30 6 0 1.253360 8.616128 10.983727 31 6 0 -0.115876 8.912711 14.429312 32 1 0 4.496740 5.456339 0.509049 33 1 0 5.909641 8.892019 2.388624 34 1 0 0.829903 6.474768 4.644889 35 1 0 -0.578215 10.415055 4.498078 36 1 0 3.615500 8.436258 6.690837 37 1 0 0.527464 4.685067 9.359727 38 1 0 0.014881 5.481076 11.398259 39 1 0 -0.596924 6.426338 13.577668 40 1 0 1.158707 10.179922 12.450611 41 1 0 1.771552 9.219666 10.249383 42 1 0 5.255233 8.280336 4.805182 43 1 0 5.586396 6.550775 5.045162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844513 4.940494 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591472 7.083827 4.047279 4.790700 4.066489 7 N 5.582213 6.116276 4.041861 2.738450 1.906964 8 N 5.633752 6.232460 2.971637 2.935217 2.479351 9 N 2.563262 5.673805 5.372876 4.200644 5.166707 10 N 9.355936 11.814185 12.314210 11.745543 12.724674 11 C 6.831496 6.636552 4.507068 3.998209 3.126589 12 C 6.899404 6.813584 2.997371 4.226107 3.719371 13 C 4.677090 6.147579 2.760000 2.414343 2.473608 14 C 3.359428 4.913992 2.964415 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965991 16 C 3.605590 2.336963 3.596613 2.815971 3.210453 17 C 4.713322 1.342804 3.982361 4.138368 4.429028 18 C 5.633800 2.404866 3.561727 5.052714 5.373248 19 C 5.819269 3.570680 2.342941 4.847870 5.134017 20 C 5.125008 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867712 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696194 2.907209 3.875394 23 C 1.715764 6.063077 7.087739 4.512092 5.438743 24 C 2.544561 6.213670 6.692863 4.943295 5.918780 25 C 3.990885 7.240323 7.745841 6.397005 7.375183 26 C 4.709670 8.104294 9.079975 7.369858 8.334247 27 C 6.083391 9.192981 10.122854 8.699840 9.670895 28 C 6.771022 9.507769 10.014754 9.167004 10.146344 29 C 6.299686 8.789642 8.827917 8.412777 9.382868 30 C 4.983863 7.644842 7.616165 7.029396 7.998897 31 C 8.201207 10.768136 11.271591 10.593331 11.572608 32 H 7.345230 6.948464 5.483658 4.581204 3.629063 33 H 7.405474 7.246356 2.706461 4.916233 4.563258 34 H 3.021477 2.588092 4.470586 2.445987 2.848052 35 H 6.255885 2.677679 4.492537 6.023236 6.394746 36 H 3.736155 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435974 8.098035 9.415710 7.231894 8.163724 39 H 6.781258 9.945453 11.136434 9.495867 10.454259 40 H 7.123350 9.275076 8.969565 9.025119 9.977524 41 H 4.914456 7.234663 6.692221 6.572841 7.515217 42 H 5.277481 6.488758 2.223842 3.351403 3.508832 43 H 4.675117 6.978205 3.801613 2.605728 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149487 0.000000 10 N 15.708911 14.235972 13.659728 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606477 13 C 3.609248 2.432408 1.453180 4.884060 12.306701 14 C 4.483707 2.896936 2.443663 3.775375 11.367022 15 C 4.978699 3.819151 3.322577 3.615661 10.989499 16 C 5.603203 4.324033 4.244565 4.046861 11.163268 17 C 6.212254 5.294743 5.184988 4.846556 11.415156 18 C 6.498120 5.967650 5.559057 5.113901 11.273803 19 C 5.737193 5.444176 4.775523 5.062391 11.470353 20 C 4.826488 4.347790 3.566400 4.539212 11.488861 21 C 5.803498 4.364695 3.775942 2.407843 9.942344 22 C 7.095591 5.405855 5.046439 1.298653 8.870163 23 C 9.185322 7.243983 7.167334 2.302057 7.769844 24 C 9.314500 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821630 10.041734 9.746738 3.742254 4.826925 27 C 13.057448 11.341451 10.977525 4.877227 3.506010 28 C 13.241546 11.693431 11.178502 5.071668 2.591397 29 C 12.211894 10.805463 10.181043 4.217661 3.507820 30 C 10.884084 9.434174 8.843589 2.833515 4.829293 31 C 14.601725 13.098211 12.546179 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598946 16.208667 33 H 2.146983 3.227234 2.130130 7.349029 14.522958 34 H 5.892767 4.291821 4.494393 4.141980 11.258974 35 H 7.542645 7.051200 6.639946 5.535669 11.013572 36 H 6.064794 4.910205 4.056506 2.556918 9.689385 37 H 10.036758 8.013097 8.054161 3.344691 7.737966 38 H 11.858784 9.955398 9.802867 4.102063 5.627721 39 H 13.965199 12.178875 11.884064 5.842889 3.486026 40 H 12.533818 11.280700 10.550638 4.846735 3.489228 41 H 10.109254 8.807027 8.109495 2.452352 5.647424 42 H 3.933103 3.308152 2.067124 4.951241 12.111551 43 H 4.152065 2.772480 2.082459 5.053931 12.336922 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610956 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061368 3.900197 2.590412 1.483026 17 C 5.898661 5.761673 4.990705 3.821323 2.454547 18 C 6.479620 5.908827 5.304311 4.364641 2.818376 19 C 5.932112 4.986508 4.493242 3.867052 2.425011 20 C 4.977458 3.930413 3.169659 2.667489 1.472953 21 C 5.512547 4.808295 2.595596 1.470846 1.576710 22 C 6.628149 6.180997 3.869493 2.619200 2.688720 23 C 8.499790 8.397631 6.063995 4.791331 4.901585 24 C 8.811844 8.385926 6.018479 4.834574 4.749232 25 C 10.215346 9.658318 7.290815 6.184999 5.984878 26 C 11.294861 10.883488 8.486366 7.339915 7.198786 27 C 12.588239 12.073654 9.681879 8.584749 8.372982 28 C 12.909456 12.179309 9.844648 8.843417 8.523546 29 C 11.984574 11.104847 8.841270 7.917962 7.532602 30 C 10.620211 9.802125 7.517150 6.550548 6.205265 31 C 14.306909 13.515006 11.200013 10.235880 9.880301 32 H 1.080490 3.134472 4.463574 4.897946 5.530128 33 H 3.148472 1.079844 2.882886 4.049552 4.422070 34 H 5.199253 5.469879 4.173250 2.767723 2.221494 35 H 7.546481 6.960222 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263030 9.314738 7.004033 5.731560 5.879563 38 H 11.217588 11.002628 8.605279 7.405455 7.369537 39 H 13.435916 13.014550 10.605640 9.483113 9.308614 40 H 12.417393 11.380499 9.210900 8.390245 7.932144 41 H 9.948693 8.986646 6.786958 5.913924 5.502105 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636595 2.647860 22 C 3.126237 4.172571 4.688772 4.610253 3.885673 23 C 4.788632 5.656902 6.389669 6.669602 6.161578 24 C 4.880497 5.632729 6.062407 6.221654 5.788343 25 C 6.132389 6.712380 6.954220 7.133687 6.846956 26 C 7.190471 7.746815 8.098729 8.398022 8.142820 27 C 8.396763 8.852442 9.070968 9.366382 9.200273 28 C 8.689663 9.057717 9.053325 9.246457 9.153793 29 C 7.843621 8.196845 8.050526 8.119715 8.027940 30 C 6.538145 6.990877 6.941502 6.986746 6.796227 31 C 10.051264 10.348499 10.260591 10.456186 10.431034 32 H 5.705339 6.392946 7.101163 6.700063 5.841424 33 H 5.500773 6.100519 5.994825 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258117 7.640160 7.172854 38 H 7.230394 7.850398 8.385039 8.760489 8.453185 39 H 9.249860 9.700222 9.989677 10.349493 10.190809 40 H 8.343160 8.616520 8.292706 8.270796 8.245831 41 H 5.999389 6.438337 6.245414 6.145732 5.942097 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704714 4.230319 32 H 6.345759 7.349117 9.047508 9.483566 10.918472 33 H 5.014567 6.460581 8.787329 8.611689 9.788206 34 H 2.965311 3.098459 4.346625 4.736672 6.078033 35 H 4.883922 5.320167 6.782436 6.368733 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035149 2.670400 2.141893 42 H 2.762176 4.151189 6.480615 6.206921 7.346850 43 H 3.051762 4.063337 6.029624 6.067312 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787012 11.411515 33 H 11.074261 12.194207 12.177220 11.026467 9.779206 34 H 6.994312 8.272518 8.735477 8.028411 6.704149 35 H 8.162347 9.020996 8.932669 7.958599 6.975274 36 H 6.258311 7.315365 7.290568 6.190842 4.903159 37 H 2.915105 4.250975 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624799 9.730518 9.738340 8.632259 7.369000 43 H 8.453542 9.654828 9.879115 8.944870 7.635931 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464229 4.163291 0.000000 34 H 10.127833 5.620325 6.061153 0.000000 35 H 10.054859 8.139803 6.990115 4.186910 0.000000 36 H 8.604311 6.918887 4.896921 3.974028 5.129432 37 H 6.632311 9.730596 9.760254 5.052148 7.595453 38 H 4.580447 11.775507 11.294081 6.874569 8.503435 39 H 2.671845 14.059698 13.176103 9.046144 9.917115 40 H 2.673134 13.268594 11.201502 8.646709 8.143400 41 H 4.596565 10.791820 8.889470 6.311222 6.326758 42 H 11.039592 5.196829 2.577239 4.782187 6.219361 43 H 11.231959 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622491 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500091 6.336045 4.949237 4.294403 0.000000 41 H 4.083763 4.785585 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875010 10.707080 8.879331 43 H 3.185549 6.905731 8.517504 10.538149 9.360331 41 42 43 41 H 0.000000 42 H 6.531286 0.000000 43 H 6.982830 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990545165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3309 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000815 0.000000161 -0.000000287 2 9 0.000000330 0.000001461 -0.000000278 3 9 0.000000997 -0.000000240 0.000000353 4 8 -0.000000486 -0.000000114 -0.000000033 5 1 -0.000000504 -0.000000144 -0.000000184 6 7 0.000000499 -0.000000504 0.000000247 7 7 -0.000000238 -0.000000395 0.000000084 8 7 0.000000170 -0.000000669 0.000000047 9 7 -0.000000173 -0.000000126 -0.000000048 10 7 -0.000000096 -0.000000020 -0.000000112 11 6 0.000000017 -0.000000271 0.000000071 12 6 0.000000525 -0.000000639 0.000000383 13 6 0.000000075 -0.000000709 0.000000310 14 6 -0.000000033 -0.000000316 0.000000111 15 6 0.000000294 0.000000064 0.000000190 16 6 0.000000136 0.000000619 -0.000000143 17 6 0.000000649 0.000001117 -0.000000074 18 6 0.000000980 0.000000978 0.000000048 19 6 0.000000996 0.000000426 0.000000261 20 6 0.000000994 0.000000192 0.000000178 21 6 0.000000134 -0.000000214 0.000000040 22 6 -0.000000331 -0.000000068 -0.000000088 23 6 -0.000000931 0.000000181 -0.000000258 24 6 -0.000000505 0.000000055 -0.000000206 25 6 -0.000000455 0.000000049 -0.000000135 26 6 -0.000000815 0.000000183 -0.000000248 27 6 -0.000000707 0.000000180 -0.000000287 28 6 -0.000000257 0.000000039 -0.000000107 29 6 0.000000072 -0.000000156 0.000000068 30 6 0.000000003 -0.000000092 0.000000036 31 6 -0.000000223 0.000000028 -0.000000003 32 1 -0.000000181 -0.000000148 -0.000000017 33 1 0.000000857 -0.000000880 0.000000431 34 1 -0.000000186 0.000000713 -0.000000231 35 1 0.000001241 0.000001203 0.000000045 36 1 0.000000337 -0.000000506 0.000000208 37 1 -0.000001217 0.000000305 -0.000000450 38 1 -0.000001127 0.000000280 -0.000000408 39 1 -0.000000992 0.000000270 -0.000000362 40 1 0.000000436 -0.000000229 0.000000186 41 1 0.000000287 -0.000000213 0.000000147 42 1 0.000000438 -0.000000857 0.000000334 43 1 -0.000000193 -0.000000996 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001461 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities 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= -1.50D-11 DEPred=-1.51D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.02642526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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2.99893 D77 1.21629 -0.00000 0.00000 -0.00000 -0.00000 1.21629 D78 -1.95032 -0.00000 0.00000 -0.00000 -0.00000 -1.95033 D79 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71105 D80 0.40552 -0.00000 0.00000 -0.00000 -0.00000 0.40552 D81 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D82 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D83 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D84 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D85 -3.11006 0.00000 0.00000 -0.00002 -0.00002 -3.11009 D86 0.03165 -0.00000 0.00000 -0.00002 -0.00002 0.03162 D87 0.03288 -0.00000 0.00000 -0.00003 -0.00003 0.03285 D88 -3.10860 -0.00000 0.00000 -0.00003 -0.00003 -3.10863 D89 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D90 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D91 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 0.00000 0.00000 -0.00000 -0.00000 -3.13818 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000015 0.000004 NO Predicted change in Energy=-3.578537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295344 7.292382 2 9 0 -1.137260 7.903313 3.757348 3 9 0 3.818461 9.714434 3.897116 4 8 0 3.133853 5.686784 4.876758 5 1 0 3.390434 5.429203 3.965269 6 7 0 5.357713 7.367962 0.980743 7 7 0 4.538663 5.974598 2.543782 8 7 0 5.011177 7.105339 3.122090 9 7 0 2.005100 7.550183 8.468286 10 7 0 -0.404184 9.354715 15.459117 11 6 0 4.766603 6.183697 1.261111 12 6 0 5.489172 7.921415 2.171409 13 6 0 4.924870 7.275087 4.562739 14 6 0 3.516367 7.001176 5.052422 15 6 0 2.372903 8.051390 4.906472 16 6 0 1.033185 7.531621 4.539911 17 6 0 0.076979 8.365171 4.097102 18 6 0 0.271866 9.797760 4.214314 19 6 0 1.548586 10.216229 4.189082 20 6 0 2.585783 9.405065 4.366251 21 6 0 3.014538 7.630050 6.283712 22 6 0 2.263961 6.939204 7.351954 23 6 0 1.049625 5.495460 8.874053 24 6 0 1.314162 6.747657 9.348831 25 6 0 0.937957 7.291314 10.666853 26 6 0 0.268693 6.511995 11.616542 27 6 0 -0.078718 7.037701 12.848058 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910766 9.151750 12.213426 30 6 0 1.253381 8.616123 10.983737 31 6 0 -0.115863 8.912708 14.429318 32 1 0 4.496750 5.456341 0.509052 33 1 0 5.909657 8.892018 2.388629 34 1 0 0.829904 6.474760 4.644885 35 1 0 -0.578230 10.415042 4.498072 36 1 0 3.615491 8.436264 6.690834 37 1 0 0.527470 4.685066 9.359730 38 1 0 0.014838 5.481092 11.398242 39 1 0 -0.596957 6.426351 13.577655 40 1 0 1.158753 10.179908 12.450631 41 1 0 1.771589 9.219655 10.249399 42 1 0 5.255225 8.280346 4.805183 43 1 0 5.586395 6.550787 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163765 4.307094 0.981322 0.000000 6 N 7.591477 7.083842 4.047279 4.790703 4.066493 7 N 5.582213 6.116272 4.041854 2.738449 1.906964 8 N 5.633753 6.232464 2.971635 2.935218 2.479353 9 N 2.563262 5.673805 5.372881 4.200644 5.166707 10 N 9.355936 11.814202 12.314219 11.745542 12.724673 11 C 6.831498 6.636557 4.507062 3.998211 3.126591 12 C 6.899408 6.813599 2.997375 4.226110 3.719375 13 C 4.677090 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965989 16 C 3.605589 2.336963 3.596612 2.815971 3.210451 17 C 4.713319 1.342805 3.982360 4.138369 4.429026 18 C 5.633798 2.404866 3.561727 5.052715 5.373246 19 C 5.819266 3.570679 2.342941 4.847869 5.134015 20 C 5.125008 4.060428 1.354730 3.792968 4.076239 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041726 4.696198 2.907209 3.875394 23 C 1.715764 6.063076 7.087742 4.512093 5.438744 24 C 2.544561 6.213671 6.692868 4.943295 5.918780 25 C 3.990885 7.240327 7.745847 6.397005 7.375183 26 C 4.709670 8.104284 9.079979 7.369858 8.334248 27 C 6.083391 9.192976 10.122859 8.699841 9.670896 28 C 6.771021 9.507781 10.014762 9.167003 10.146344 29 C 6.299686 8.789667 8.827928 8.412776 9.382867 30 C 4.983863 7.644865 7.616175 7.029395 7.998896 31 C 8.201207 10.768151 11.271599 10.593330 11.572607 32 H 7.345233 6.948466 5.483649 4.581206 3.629065 33 H 7.405479 7.246377 2.706475 4.916238 4.563263 34 H 3.021477 2.588092 4.470584 2.445988 2.848049 35 H 6.255881 2.677680 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078925 3.329037 4.064698 37 H 2.446090 6.671965 8.121903 5.281450 6.152277 38 H 4.435974 8.098009 9.415711 7.231896 8.163726 39 H 6.781258 9.945440 11.136437 9.495868 10.454259 40 H 7.123350 9.275114 8.969577 9.025117 9.977522 41 H 4.914456 7.234700 6.692234 6.572839 7.515216 42 H 5.277481 6.488758 2.223845 3.351403 3.508834 43 H 4.675117 6.978206 3.801615 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633336 6.149487 0.000000 10 N 15.708914 14.235969 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206054 14.606477 13 C 3.609248 2.432409 1.453180 4.884058 12.306695 14 C 4.483710 2.896934 2.443663 3.775375 11.367021 15 C 4.978706 3.819147 3.322578 3.615661 10.989504 16 C 5.603214 4.324029 4.244568 4.046862 11.163277 17 C 6.212268 5.294739 5.184991 4.846555 11.415169 18 C 6.498134 5.967646 5.559061 5.113900 11.273815 19 C 5.737204 5.444171 4.775526 5.062389 11.470362 20 C 4.826495 4.347785 3.566401 4.539214 11.488869 21 C 5.803502 4.364694 3.775943 2.407843 9.942344 22 C 7.095595 5.405854 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769844 24 C 9.314504 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576081 2.457541 5.387463 26 C 11.821634 10.041734 9.746740 3.742254 4.826925 27 C 13.057451 11.341451 10.977526 4.877228 3.506011 28 C 13.241549 11.693429 11.178500 5.071668 2.591397 29 C 12.211896 10.805459 10.181039 4.217660 3.507820 30 C 10.884087 9.434170 8.843585 2.833515 4.829293 31 C 14.601728 13.098209 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349035 14.522959 34 H 5.892776 4.291817 4.494395 4.141982 11.258984 35 H 7.542660 7.051197 6.639950 5.535666 11.013586 36 H 6.064796 4.910203 4.056506 2.556918 9.689382 37 H 10.036763 8.013096 8.054161 3.344692 7.737966 38 H 11.858789 9.955400 9.802871 4.102064 5.627721 39 H 13.965204 12.178876 11.884066 5.842889 3.486026 40 H 12.533820 11.280695 10.550631 4.846734 3.489227 41 H 10.109255 8.807022 8.109489 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152063 2.772485 2.082459 5.053928 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744126 4.148324 2.689486 1.559411 0.000000 16 C 5.148382 5.061379 3.900197 2.590412 1.483027 17 C 5.898665 5.761687 4.990706 3.821323 2.454547 18 C 6.479624 5.908842 5.304312 4.364642 2.818376 19 C 5.932113 4.986521 4.493242 3.867051 2.425010 20 C 4.977457 3.930422 3.169659 2.667489 1.472953 21 C 5.512548 4.808299 2.595595 1.470846 1.576710 22 C 6.628150 6.181001 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063994 4.791332 4.901586 24 C 8.811845 8.385929 6.018478 4.834574 4.749233 25 C 10.215348 9.658320 7.290812 6.184999 5.984879 26 C 11.294863 10.883492 8.486368 7.339915 7.198784 27 C 12.588241 12.073657 9.681878 8.584749 8.372981 28 C 12.909457 12.179311 9.844643 8.843416 8.523549 29 C 11.984574 11.104847 8.841261 7.917960 7.532610 30 C 10.620211 9.802126 7.517142 6.550546 6.205273 31 C 14.306909 13.515007 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049557 4.422083 34 H 5.199255 5.469888 4.173250 2.767722 2.221494 35 H 7.546485 6.960237 6.336214 5.359805 3.803002 36 H 5.990076 4.919447 2.755285 2.180298 2.208190 37 H 9.263033 9.314741 7.004032 5.731559 5.879564 38 H 11.217591 11.002634 8.605285 7.405457 7.369531 39 H 13.435918 13.014554 10.605642 9.483114 9.308611 40 H 12.417393 11.380497 9.210888 8.390243 7.932155 41 H 9.948692 8.986644 6.786946 5.913922 5.502117 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889204 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647860 22 C 3.126236 4.172569 4.688770 4.610250 3.885673 23 C 4.788633 5.656902 6.389668 6.669600 6.161580 24 C 4.880498 5.632729 6.062407 6.221652 5.788345 25 C 6.132392 6.712382 6.954222 7.133689 6.846960 26 C 7.190466 7.746806 8.098719 8.398014 8.142818 27 C 8.396761 8.852437 9.070963 9.366377 9.200273 28 C 8.689670 9.057726 9.053334 9.246463 9.153799 29 C 7.843636 8.196866 8.050547 8.119730 8.027951 30 C 6.538159 6.990897 6.941522 6.986761 6.796238 31 C 10.051273 10.348510 10.260602 10.456194 10.431041 32 H 5.705339 6.392947 7.101164 6.700061 5.841421 33 H 5.500789 6.100539 5.994847 4.900419 3.901583 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720765 37 H 5.620434 6.437497 7.258118 7.640160 7.172856 38 H 7.230380 7.850377 8.385016 8.760473 8.453178 39 H 9.249854 9.700211 9.989664 10.349484 10.190806 40 H 8.343182 8.616550 8.292739 8.270821 8.245847 41 H 5.999412 6.438369 6.245448 6.145757 5.942114 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014574 6.460587 8.787334 8.611694 9.788210 34 H 2.965312 3.098459 4.346627 4.736675 6.078037 35 H 4.883919 5.320163 6.782433 6.368730 7.078867 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346847 43 H 3.051761 4.063335 6.029623 6.067309 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654239 12.787013 11.411516 33 H 11.074266 12.194212 12.177223 11.026469 9.779208 34 H 6.994308 8.272517 8.735485 8.028425 6.704164 35 H 8.162333 9.020987 8.932677 7.958624 6.975296 36 H 6.258312 7.315365 7.290566 6.190838 4.903155 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730517 9.738335 8.632250 7.368992 43 H 8.453544 9.654827 9.879107 8.944855 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127842 5.620326 6.061166 0.000000 35 H 10.054871 8.139804 6.990138 4.186910 0.000000 36 H 8.604309 6.918887 4.896926 3.974029 5.129431 37 H 6.632312 9.730599 9.760258 5.052151 7.595453 38 H 4.580447 11.775509 11.294089 6.874557 8.503407 39 H 2.671845 14.059699 13.176109 9.046140 9.917097 40 H 2.673134 13.268595 11.201501 8.646729 8.143438 41 H 4.596565 10.791821 8.889470 6.311243 6.326797 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791815 3.555709 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319421 4.699712 2.453090 0.000000 40 H 6.500085 6.336046 4.949237 4.294403 0.000000 41 H 4.083756 4.785586 4.287524 4.948721 2.478523 42 H 2.503741 7.484758 8.875016 10.707082 8.879318 43 H 3.185546 6.905728 8.517513 10.538152 9.360310 41 42 43 41 H 0.000000 42 H 6.531272 0.000000 43 H 6.982809 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987279750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000014 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000880 0.000000140 -0.000000290 2 9 0.000000341 0.000001471 -0.000000273 3 9 0.000000794 -0.000000327 0.000000463 4 8 -0.000000489 -0.000000178 -0.000000171 5 1 -0.000000503 -0.000000062 -0.000000020 6 7 0.000000370 -0.000000495 0.000000102 7 7 -0.000000030 -0.000000294 0.000000049 8 7 0.000000067 -0.000000667 0.000000259 9 7 -0.000000128 -0.000000046 0.000000017 10 7 -0.000000161 0.000000018 -0.000000014 11 6 -0.000000022 -0.000000349 0.000000151 12 6 0.000000511 -0.000000744 0.000000455 13 6 0.000000140 -0.000000738 0.000000151 14 6 -0.000000021 -0.000000215 -0.000000052 15 6 0.000000305 0.000000298 -0.000000140 16 6 0.000000293 0.000000666 -0.000000025 17 6 0.000000459 0.000000940 -0.000000078 18 6 0.000000977 0.000000858 0.000000029 19 6 0.000001526 0.000000560 0.000000207 20 6 0.000000906 0.000000061 0.000000202 21 6 0.000000037 -0.000000248 0.000000154 22 6 -0.000000187 -0.000000175 -0.000000079 23 6 -0.000000877 0.000000172 -0.000000360 24 6 -0.000000525 0.000000001 -0.000000117 25 6 -0.000000404 0.000000046 -0.000000120 26 6 -0.000000778 0.000000155 -0.000000252 27 6 -0.000000659 0.000000271 -0.000000185 28 6 -0.000000308 0.000000006 -0.000000033 29 6 -0.000000002 -0.000000127 0.000000128 30 6 -0.000000022 -0.000000090 0.000000032 31 6 -0.000000129 -0.000000042 -0.000000239 32 1 -0.000000180 -0.000000137 -0.000000027 33 1 0.000000843 -0.000000780 0.000000465 34 1 -0.000000204 0.000000700 -0.000000239 35 1 0.000001117 0.000001282 0.000000088 36 1 0.000000306 -0.000000473 0.000000216 37 1 -0.000001256 0.000000328 -0.000000460 38 1 -0.000001107 0.000000270 -0.000000402 39 1 -0.000000956 0.000000267 -0.000000377 40 1 0.000000383 -0.000000229 0.000000149 41 1 0.000000249 -0.000000188 0.000000104 42 1 0.000000407 -0.000000903 0.000000343 43 1 -0.000000204 -0.000001002 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000483 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 0.000000064 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities 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= 1.23D-11 DEPred=-3.58D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.63227298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14198 0.85802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000014 0.000004 NO Predicted change in Energy=-2.034826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295343 7.292382 2 9 0 -1.137257 7.903328 3.757351 3 9 0 3.818471 9.714433 3.897123 4 8 0 3.133849 5.686783 4.876756 5 1 0 3.390428 5.429203 3.965267 6 7 0 5.357708 7.367960 0.980741 7 7 0 4.538659 5.974595 2.543779 8 7 0 5.011176 7.105335 3.122088 9 7 0 2.005103 7.550181 8.468286 10 7 0 -0.404194 9.354717 15.459113 11 6 0 4.766597 6.183696 1.261108 12 6 0 5.489169 7.921411 2.171408 13 6 0 4.924871 7.275080 4.562738 14 6 0 3.516368 7.001173 5.052422 15 6 0 2.372906 8.051391 4.906474 16 6 0 1.033187 7.531627 4.539913 17 6 0 0.076984 8.365181 4.097105 18 6 0 0.271875 9.797769 4.214319 19 6 0 1.548597 10.216234 4.189087 20 6 0 2.585791 9.405066 4.366256 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351954 23 6 0 1.049624 5.495460 8.874052 24 6 0 1.314163 6.747655 9.348831 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268715 6.511986 11.616551 27 6 0 -0.078699 7.037693 12.848066 28 6 0 0.241581 8.363919 13.153330 29 6 0 0.910741 9.151757 12.213415 30 6 0 1.253359 8.616129 10.983727 31 6 0 -0.115870 8.912709 14.429315 32 1 0 4.496742 5.456342 0.509049 33 1 0 5.909656 8.892014 2.388629 34 1 0 0.829902 6.474767 4.644886 35 1 0 -0.578218 10.415053 4.498077 36 1 0 3.615497 8.436259 6.690836 37 1 0 0.527464 4.685067 9.359728 38 1 0 0.014880 5.481076 11.398259 39 1 0 -0.596921 6.426338 13.577670 40 1 0 1.158710 10.179922 12.450612 41 1 0 1.771550 9.219667 10.249382 42 1 0 5.255230 8.280337 4.805183 43 1 0 5.586394 6.550777 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844513 4.940495 4.201232 0.000000 5 H 3.741705 5.163764 4.307094 0.981322 0.000000 6 N 7.591476 7.083837 4.047279 4.790703 4.066493 7 N 5.582213 6.116272 4.041856 2.738449 1.906964 8 N 5.633753 6.232462 2.971636 2.935217 2.479353 9 N 2.563262 5.673804 5.372878 4.200644 5.166707 10 N 9.355936 11.814193 12.314215 11.745542 12.724673 11 C 6.831498 6.636554 4.507063 3.998211 3.126591 12 C 6.899406 6.813595 2.997374 4.226110 3.719375 13 C 4.677090 6.147580 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965990 16 C 3.605591 2.336963 3.596613 2.815971 3.210451 17 C 4.713322 1.342805 3.982360 4.138369 4.429025 18 C 5.633800 2.404866 3.561727 5.052714 5.373246 19 C 5.819268 3.570679 2.342941 4.847870 5.134015 20 C 5.125009 4.060428 1.354729 3.792968 4.076239 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696196 2.907209 3.875394 23 C 1.715764 6.063078 7.087741 4.512092 5.438743 24 C 2.544561 6.213670 6.692866 4.943295 5.918780 25 C 3.990885 7.240325 7.745845 6.397005 7.375183 26 C 4.709670 8.104297 9.079978 7.369857 8.334247 27 C 6.083391 9.192985 10.122858 8.699840 9.670895 28 C 6.771021 9.507774 10.014759 9.167003 10.146344 29 C 6.299686 8.789647 8.827922 8.412777 9.382867 30 C 4.983863 7.644845 7.616169 7.029396 7.998897 31 C 8.201207 10.768143 11.271595 10.593331 11.572607 32 H 7.345233 6.948464 5.483652 4.581206 3.629065 33 H 7.405478 7.246371 2.706471 4.916237 4.563262 34 H 3.021478 2.588092 4.470585 2.445987 2.848049 35 H 6.255884 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671966 8.121902 5.281450 6.152277 38 H 4.435974 8.098037 9.415713 7.231894 8.163724 39 H 6.781258 9.945458 11.136437 9.495867 10.454258 40 H 7.123350 9.275082 8.969570 9.025118 9.977524 41 H 4.914456 7.234666 6.692225 6.572841 7.515217 42 H 5.277481 6.488758 2.223844 3.351403 3.508833 43 H 4.675116 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149487 0.000000 10 N 15.708913 14.235970 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206053 14.606478 13 C 3.609248 2.432409 1.453180 4.884059 12.306698 14 C 4.483710 2.896935 2.443663 3.775375 11.367022 15 C 4.978704 3.819148 3.322577 3.615661 10.989501 16 C 5.603211 4.324029 4.244567 4.046861 11.163272 17 C 6.212263 5.294739 5.184990 4.846555 11.415162 18 C 6.498129 5.967646 5.559059 5.113900 11.273808 19 C 5.737200 5.444172 4.775524 5.062389 11.470357 20 C 4.826492 4.347786 3.566400 4.539213 11.488865 21 C 5.803501 4.364694 3.775942 2.407843 9.942344 22 C 7.095594 5.405854 5.046439 1.298653 8.870163 23 C 9.185326 7.243983 7.167334 2.302057 7.769844 24 C 9.314503 7.569922 7.250391 1.377245 6.861855 25 C 10.647104 8.982378 8.576081 2.457541 5.387463 26 C 11.821633 10.041733 9.746738 3.742254 4.826925 27 C 13.057450 11.341451 10.977525 4.877227 3.506010 28 C 13.241548 11.693430 11.178501 5.071668 2.591397 29 C 12.211896 10.805461 10.181043 4.217661 3.507820 30 C 10.884086 9.434173 8.843588 2.833515 4.829293 31 C 14.601727 13.098210 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349033 14.522959 34 H 5.892774 4.291818 4.494394 4.141980 11.258979 35 H 7.542655 7.051197 6.639948 5.535667 11.013578 36 H 6.064796 4.910203 4.056506 2.556919 9.689383 37 H 10.036762 8.013096 8.054161 3.344691 7.737966 38 H 11.858787 9.955398 9.802867 4.102063 5.627721 39 H 13.965202 12.178875 11.884064 5.842889 3.486026 40 H 12.533820 11.280698 10.550637 4.846735 3.489227 41 H 10.109256 8.807025 8.109494 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772484 2.082459 5.053930 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744126 4.148322 2.689486 1.559411 0.000000 16 C 5.148381 5.061376 3.900197 2.590412 1.483027 17 C 5.898663 5.761683 4.990705 3.821323 2.454547 18 C 6.479622 5.908838 5.304312 4.364642 2.818376 19 C 5.932112 4.986517 4.493242 3.867051 2.425010 20 C 4.977457 3.930419 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.180999 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063994 4.791331 4.901586 24 C 8.811845 8.385928 6.018478 4.834574 4.749232 25 C 10.215347 9.658320 7.290814 6.184999 5.984878 26 C 11.294862 10.883490 8.486365 7.339915 7.198787 27 C 12.588240 12.073655 9.681877 8.584749 8.372983 28 C 12.909457 12.179310 9.844646 8.843416 8.523547 29 C 11.984574 11.104848 8.841268 7.917962 7.532604 30 C 10.620211 9.802127 7.517148 6.550547 6.205266 31 C 14.306909 13.515007 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049556 4.422080 34 H 5.199254 5.469886 4.173250 2.767723 2.221494 35 H 7.546483 6.960232 6.336214 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004032 5.731559 5.879563 38 H 11.217590 11.002630 8.605278 7.405455 7.369538 39 H 13.435918 13.014551 10.605637 9.483113 9.308615 40 H 12.417393 11.380500 9.210897 8.390245 7.932146 41 H 9.948693 8.986647 6.786956 5.913924 5.502106 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185369 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172569 4.688771 4.610251 3.885673 23 C 4.788634 5.656903 6.389669 6.669602 6.161580 24 C 4.880498 5.632729 6.062407 6.221653 5.788345 25 C 6.132391 6.712381 6.954221 7.133688 6.846958 26 C 7.190473 7.746816 8.098730 8.398023 8.142822 27 C 8.396766 8.852445 9.070971 9.366383 9.200276 28 C 8.689666 9.057721 9.053329 9.246460 9.153796 29 C 7.843624 8.196849 8.050529 8.119717 8.027943 30 C 6.538147 6.990880 6.941504 6.986747 6.796229 31 C 10.051268 10.348504 10.260595 10.456189 10.431038 32 H 5.705339 6.392946 7.101163 6.700061 5.841421 33 H 5.500784 6.100534 5.994841 4.900413 3.901578 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377974 3.701234 2.720764 37 H 5.620434 6.437497 7.258118 7.640160 7.172856 38 H 7.230396 7.850399 8.385039 8.760489 8.453186 39 H 9.249863 9.700225 9.989680 10.349495 10.190811 40 H 8.343164 8.616524 8.292710 8.270800 8.245834 41 H 5.999392 6.438340 6.245416 6.145733 5.942099 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014572 6.460585 8.787333 8.611693 9.788209 34 H 2.965312 3.098459 4.346627 4.736674 6.078035 35 H 4.883920 5.320164 6.782435 6.368731 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762175 4.151189 6.480614 6.206920 7.346848 43 H 3.051762 4.063336 6.029623 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654239 12.787012 11.411515 33 H 11.074263 12.194209 12.177223 11.026470 9.779209 34 H 6.994314 8.272521 8.735481 8.028414 6.704152 35 H 8.162347 9.020998 8.932672 7.958602 6.975275 36 H 6.258310 7.315364 7.290567 6.190841 4.903159 37 H 2.915105 4.250975 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730516 9.738337 8.632256 7.368998 43 H 8.453539 9.654824 9.879111 8.944866 7.635928 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127837 5.620325 6.061162 0.000000 35 H 10.054864 8.139803 6.990131 4.186910 0.000000 36 H 8.604310 6.918887 4.896924 3.974028 5.129431 37 H 6.632311 9.730599 9.760257 5.052150 7.595454 38 H 4.580447 11.775509 11.294083 6.874571 8.503435 39 H 2.671845 14.059700 13.176105 9.046148 9.917117 40 H 2.673134 13.268594 11.201504 8.646713 8.143404 41 H 4.596565 10.791820 8.889473 6.311225 6.326759 42 H 11.039589 5.196828 2.577238 4.782187 6.219360 43 H 11.231954 4.791814 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500091 6.336045 4.949237 4.294403 0.000000 41 H 4.083763 4.785586 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875009 10.707077 8.879329 43 H 3.185547 6.905729 8.517501 10.538145 9.360327 41 42 43 41 H 0.000000 42 H 6.531284 0.000000 43 H 6.982828 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988627546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000014 0.000012 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2299 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2142 1805. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000115 -0.000000310 2 9 0.000000441 0.000001504 -0.000000244 3 9 0.000001023 -0.000000273 0.000000356 4 8 -0.000000497 -0.000000144 -0.000000103 5 1 -0.000000485 -0.000000101 -0.000000114 6 7 0.000000406 -0.000000554 0.000000300 7 7 -0.000000177 -0.000000431 0.000000013 8 7 0.000000122 -0.000000587 0.000000311 9 7 -0.000000167 -0.000000111 -0.000000025 10 7 -0.000000122 0.000000005 -0.000000038 11 6 0.000000044 -0.000000266 0.000000039 12 6 0.000000548 -0.000000672 0.000000213 13 6 0.000000108 -0.000000733 0.000000211 14 6 -0.000000040 -0.000000308 0.000000017 15 6 0.000000354 0.000000156 0.000000058 16 6 0.000000156 0.000000657 -0.000000114 17 6 0.000000464 0.000001031 -0.000000115 18 6 0.000001028 0.000000923 0.000000060 19 6 0.000001167 0.000000467 0.000000219 20 6 0.000000846 0.000000158 0.000000236 21 6 0.000000038 -0.000000225 0.000000097 22 6 -0.000000252 -0.000000094 -0.000000013 23 6 -0.000000896 0.000000178 -0.000000312 24 6 -0.000000503 0.000000075 -0.000000158 25 6 -0.000000430 0.000000031 -0.000000142 26 6 -0.000000830 0.000000190 -0.000000313 27 6 -0.000000770 0.000000110 -0.000000299 28 6 -0.000000259 0.000000007 -0.000000117 29 6 0.000000173 -0.000000106 0.000000017 30 6 0.000000046 -0.000000123 0.000000031 31 6 -0.000000230 0.000000063 0.000000043 32 1 -0.000000181 -0.000000144 0.000000002 33 1 0.000000850 -0.000000820 0.000000476 34 1 -0.000000191 0.000000682 -0.000000231 35 1 0.000001199 0.000001218 0.000000060 36 1 0.000000319 -0.000000473 0.000000220 37 1 -0.000001242 0.000000319 -0.000000448 38 1 -0.000001197 0.000000310 -0.000000431 39 1 -0.000001055 0.000000289 -0.000000373 40 1 0.000000477 -0.000000229 0.000000215 41 1 0.000000321 -0.000000229 0.000000162 42 1 0.000000431 -0.000000853 0.000000344 43 1 -0.000000206 -0.000001011 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000068 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.00D-11 DEPred=-2.03D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.51431612D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39281 0.60719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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=-2.193294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295343 7.292382 2 9 0 -1.137256 7.903320 3.757353 3 9 0 3.818469 9.714435 3.897126 4 8 0 3.133854 5.686784 4.876758 5 1 0 3.390438 5.429202 3.965270 6 7 0 5.357693 7.367963 0.980738 7 7 0 4.538668 5.974591 2.543782 8 7 0 5.011175 7.105337 3.122087 9 7 0 2.005108 7.550181 8.468288 10 7 0 -0.404200 9.354718 15.459111 11 6 0 4.766597 6.183692 1.261110 12 6 0 5.489154 7.921417 2.171403 13 6 0 4.924873 7.275084 4.562736 14 6 0 3.516371 7.001175 5.052423 15 6 0 2.372907 8.051391 4.906474 16 6 0 1.033189 7.531624 4.539915 17 6 0 0.076984 8.365176 4.097107 18 6 0 0.271873 9.797764 4.214318 19 6 0 1.548595 10.216233 4.189087 20 6 0 2.585789 9.405066 4.366257 21 6 0 3.014544 7.630048 6.283713 22 6 0 2.263968 6.939202 7.351956 23 6 0 1.049627 5.495460 8.874052 24 6 0 1.314167 6.747655 9.348832 25 6 0 0.937960 7.291312 10.666854 26 6 0 0.268699 6.511992 11.616544 27 6 0 -0.078716 7.037699 12.848058 28 6 0 0.241580 8.363919 13.153329 29 6 0 0.910757 9.151752 12.213422 30 6 0 1.253377 8.616124 10.983735 31 6 0 -0.115873 8.912710 14.429313 32 1 0 4.496747 5.456334 0.509053 33 1 0 5.909631 8.892025 2.388620 34 1 0 0.829906 6.474763 4.644890 35 1 0 -0.578222 10.415047 4.498075 36 1 0 3.615498 8.436262 6.690836 37 1 0 0.527468 4.685067 9.359727 38 1 0 0.014850 5.481087 11.398246 39 1 0 -0.596952 6.426348 13.577656 40 1 0 1.158738 10.179912 12.450624 41 1 0 1.771581 9.219657 10.249396 42 1 0 5.255231 8.280342 4.805180 43 1 0 5.586398 6.550782 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844513 4.940494 4.201232 0.000000 5 H 3.741705 5.163768 4.307096 0.981322 0.000000 6 N 7.591470 7.083824 4.047278 4.790698 4.066488 7 N 5.582213 6.116279 4.041864 2.738450 1.906964 8 N 5.633752 6.232460 2.971638 2.935216 2.479350 9 N 2.563262 5.673806 5.372876 4.200644 5.166707 10 N 9.355936 11.814189 12.314212 11.745542 12.724673 11 C 6.831494 6.636553 4.507070 3.998209 3.126588 12 C 6.899402 6.813581 2.997369 4.226105 3.719369 13 C 4.677090 6.147579 2.760001 2.414343 2.473608 14 C 3.359428 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965992 16 C 3.605588 2.336963 3.596613 2.815971 3.210454 17 C 4.713319 1.342805 3.982361 4.138368 4.429029 18 C 5.633798 2.404866 3.561727 5.052714 5.373249 19 C 5.819267 3.570680 2.342941 4.847870 5.134018 20 C 5.125007 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875394 23 C 1.715764 6.063074 7.087739 4.512092 5.438743 24 C 2.544561 6.213669 6.692863 4.943295 5.918780 25 C 3.990885 7.240323 7.745842 6.397005 7.375183 26 C 4.709670 8.104283 9.079974 7.369858 8.334247 27 C 6.083391 9.192972 10.122854 8.699840 9.670895 28 C 6.771022 9.507772 10.014756 9.167003 10.146344 29 C 6.299686 8.789655 8.827920 8.412776 9.382867 30 C 4.983863 7.644855 7.616168 7.029395 7.998896 31 C 8.201207 10.768140 11.271592 10.593330 11.572607 32 H 7.345229 6.948467 5.483660 4.581204 3.629063 33 H 7.405472 7.246350 2.706456 4.916232 4.563256 34 H 3.021475 2.588092 4.470586 2.445987 2.848053 35 H 6.255882 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671961 8.121900 5.281450 6.152276 38 H 4.435974 8.098013 9.415708 7.231895 8.163725 39 H 6.781258 9.945438 11.136432 9.495868 10.454259 40 H 7.123350 9.275098 8.969569 9.025117 9.977523 41 H 4.914456 7.234687 6.692226 6.572839 7.515216 42 H 5.277482 6.488758 2.223842 3.351403 3.508831 43 H 4.675118 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633338 6.149487 0.000000 10 N 15.708911 14.235972 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606476 13 C 3.609248 2.432408 1.453180 4.884060 12.306700 14 C 4.483706 2.896937 2.443663 3.775375 11.367022 15 C 4.978697 3.819154 3.322577 3.615661 10.989500 16 C 5.603201 4.324036 4.244565 4.046861 11.163270 17 C 6.212252 5.294747 5.184988 4.846556 11.415160 18 C 6.498118 5.967654 5.559058 5.113902 11.273807 19 C 5.737192 5.444180 4.775524 5.062391 11.470355 20 C 4.826487 4.347794 3.566400 4.539213 11.488863 21 C 5.803498 4.364697 3.775942 2.407843 9.942344 22 C 7.095590 5.405855 5.046439 1.298653 8.870163 23 C 9.185321 7.243983 7.167334 2.302057 7.769844 24 C 9.314499 7.569923 7.250391 1.377245 6.861855 25 C 10.647101 8.982379 8.576081 2.457541 5.387463 26 C 11.821629 10.041735 9.746740 3.742254 4.826925 27 C 13.057447 11.341452 10.977527 4.877228 3.506010 28 C 13.241546 11.693432 11.178501 5.071668 2.591397 29 C 12.211893 10.805462 10.181042 4.217661 3.507820 30 C 10.884083 9.434174 8.843587 2.833515 4.829293 31 C 14.601725 13.098212 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349028 14.522956 34 H 5.892764 4.291823 4.494393 4.141980 11.258975 35 H 7.542643 7.051204 6.639946 5.535670 11.013577 36 H 6.064794 4.910206 4.056507 2.556918 9.689384 37 H 10.036756 8.013096 8.054160 3.344691 7.737966 38 H 11.858783 9.955400 9.802870 4.102064 5.627721 39 H 13.965199 12.178877 11.884066 5.842889 3.486026 40 H 12.533818 11.280699 10.550635 4.846734 3.489228 41 H 10.109253 8.807026 8.109491 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111551 43 H 4.152066 2.772479 2.082459 5.053931 12.336920 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744126 4.148314 2.689486 1.559411 0.000000 16 C 5.148381 5.061365 3.900197 2.590412 1.483027 17 C 5.898663 5.761670 4.990705 3.821323 2.454547 18 C 6.479622 5.908824 5.304311 4.364641 2.818376 19 C 5.932114 4.986505 4.493242 3.867052 2.425011 20 C 4.977460 3.930410 3.169659 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576710 22 C 6.628149 6.180996 3.869493 2.619200 2.688719 23 C 8.499790 8.397630 6.063995 4.791331 4.901584 24 C 8.811843 8.385925 6.018479 4.834574 4.749232 25 C 10.215346 9.658317 7.290815 6.184999 5.984878 26 C 11.294861 10.883489 8.486369 7.339915 7.198783 27 C 12.588239 12.073654 9.681881 8.584749 8.372980 28 C 12.909456 12.179308 9.844647 8.843416 8.523547 29 C 11.984574 11.104845 8.841267 7.917961 7.532606 30 C 10.620211 9.802124 7.517147 6.550547 6.205269 31 C 14.306909 13.515005 11.200013 10.235880 9.880302 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049550 4.422066 34 H 5.199253 5.469876 4.173250 2.767723 2.221494 35 H 7.546483 6.960219 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263029 9.314736 7.004033 5.731559 5.879562 38 H 11.217588 11.002629 8.605285 7.405456 7.369531 39 H 13.435916 13.014551 10.605644 9.483114 9.308610 40 H 12.417393 11.380496 9.210895 8.390244 7.932150 41 H 9.948693 8.986643 6.786951 5.913923 5.502113 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636595 2.647860 22 C 3.126237 4.172570 4.688772 4.610253 3.885673 23 C 4.788631 5.656900 6.389667 6.669601 6.161578 24 C 4.880496 5.632728 6.062407 6.221653 5.788343 25 C 6.132389 6.712380 6.954220 7.133688 6.846957 26 C 7.190464 7.746805 8.098719 8.398015 8.142816 27 C 8.396758 8.852435 9.070961 9.366377 9.200271 28 C 8.689664 9.057719 9.053328 9.246459 9.153794 29 C 7.843628 8.196856 8.050538 8.119723 8.027945 30 C 6.538152 6.990889 6.941514 6.986755 6.796232 31 C 10.051266 10.348502 10.260594 10.456188 10.431036 32 H 5.705341 6.392949 7.101167 6.700066 5.841427 33 H 5.500768 6.100513 5.994818 4.900392 3.901561 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437493 7.258115 7.640158 7.172854 38 H 7.230382 7.850380 8.385021 8.760477 8.453178 39 H 9.249852 9.700209 9.989664 10.349484 10.190804 40 H 8.343172 8.616538 8.292726 8.270811 8.245839 41 H 5.999404 6.438358 6.245437 6.145749 5.942107 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918472 33 H 5.014565 6.460579 8.787328 8.611688 9.788204 34 H 2.965311 3.098459 4.346623 4.736672 6.078032 35 H 4.883922 5.320167 6.782434 6.368732 7.078866 36 H 1.084839 2.122475 4.471962 3.900316 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480616 6.206922 7.346851 43 H 3.051762 4.063337 6.029625 6.067312 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254684 13.654239 12.787013 11.411516 33 H 11.074261 12.194207 12.177219 11.026465 9.779204 34 H 6.994305 8.272513 8.735479 8.028417 6.704156 35 H 8.162335 9.020987 8.932672 7.958614 6.975289 36 H 6.258313 7.315366 7.290568 6.190840 4.903157 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624803 9.730521 9.738340 8.632256 7.368997 43 H 8.453547 9.654832 9.879114 8.944864 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127834 5.620327 6.061148 0.000000 35 H 10.054863 8.139807 6.990109 4.186910 0.000000 36 H 8.604311 6.918888 4.896920 3.974028 5.129432 37 H 6.632311 9.730595 9.760252 5.052146 7.595451 38 H 4.580447 11.775506 11.294082 6.874557 8.503414 39 H 2.671844 14.059697 13.176104 9.046136 9.917099 40 H 2.673134 13.268596 11.201499 8.646719 8.143424 41 H 4.596565 10.791821 8.889465 6.311234 6.326785 42 H 11.039592 5.196829 2.577239 4.782187 6.219361 43 H 11.231957 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294403 0.000000 41 H 4.083759 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875017 10.707085 8.879326 43 H 3.185549 6.905732 8.517514 10.538156 9.360321 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982819 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990789705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2838. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3223 3098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000813 0.000000156 -0.000000254 2 9 0.000000356 0.000001475 -0.000000265 3 9 0.000001013 -0.000000244 0.000000350 4 8 -0.000000468 -0.000000119 -0.000000088 5 1 -0.000000525 -0.000000178 -0.000000169 6 7 0.000000523 -0.000000569 0.000000266 7 7 -0.000000320 -0.000000341 0.000000054 8 7 0.000000180 -0.000000650 0.000000079 9 7 -0.000000147 -0.000000117 -0.000000060 10 7 -0.000000102 -0.000000003 -0.000000070 11 6 0.000000000 -0.000000285 0.000000058 12 6 0.000000585 -0.000000623 0.000000385 13 6 0.000000078 -0.000000707 0.000000268 14 6 -0.000000043 -0.000000292 0.000000120 15 6 0.000000293 0.000000077 0.000000169 16 6 0.000000147 0.000000643 -0.000000143 17 6 0.000000630 0.000001070 -0.000000100 18 6 0.000000994 0.000000993 0.000000080 19 6 0.000000981 0.000000454 0.000000243 20 6 0.000000971 0.000000155 0.000000192 21 6 0.000000135 -0.000000221 0.000000076 22 6 -0.000000359 -0.000000050 -0.000000108 23 6 -0.000000925 0.000000179 -0.000000288 24 6 -0.000000520 0.000000043 -0.000000180 25 6 -0.000000453 0.000000056 -0.000000144 26 6 -0.000000776 0.000000156 -0.000000238 27 6 -0.000000672 0.000000217 -0.000000233 28 6 -0.000000279 0.000000051 -0.000000059 29 6 0.000000017 -0.000000141 0.000000093 30 6 -0.000000026 -0.000000086 0.000000021 31 6 -0.000000192 -0.000000020 -0.000000122 32 1 -0.000000195 -0.000000148 -0.000000013 33 1 0.000000879 -0.000000872 0.000000453 34 1 -0.000000189 0.000000715 -0.000000238 35 1 0.000001247 0.000001198 0.000000043 36 1 0.000000336 -0.000000502 0.000000216 37 1 -0.000001221 0.000000298 -0.000000437 38 1 -0.000001091 0.000000264 -0.000000398 39 1 -0.000000948 0.000000256 -0.000000360 40 1 0.000000400 -0.000000229 0.000000160 41 1 0.000000255 -0.000000201 0.000000121 42 1 0.000000437 -0.000000855 0.000000335 43 1 -0.000000193 -0.000001000 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000064 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities 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= 9.09D-13 DEPred=-2.19D-11 R=-4.15D-02 Trust test=-4.15D-02 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.10022593D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60702 0.39298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000010 0.000004 NO Predicted change in Energy=-1.638438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295344 7.292382 2 9 0 -1.137261 7.903319 3.757348 3 9 0 3.818463 9.714432 3.897115 4 8 0 3.133850 5.686784 4.876757 5 1 0 3.390428 5.429204 3.965268 6 7 0 5.357720 7.367959 0.980744 7 7 0 4.538657 5.974600 2.543780 8 7 0 5.011177 7.105337 3.122090 9 7 0 2.005098 7.550183 8.468285 10 7 0 -0.404183 9.354714 15.459118 11 6 0 4.766602 6.183698 1.261110 12 6 0 5.489179 7.921410 2.171411 13 6 0 4.924869 7.275084 4.562739 14 6 0 3.516366 7.001175 5.052422 15 6 0 2.372903 8.051390 4.906471 16 6 0 1.033185 7.531624 4.539910 17 6 0 0.076980 8.365176 4.097102 18 6 0 0.271868 9.797764 4.214315 19 6 0 1.548590 10.216231 4.189083 20 6 0 2.585785 9.405065 4.366251 21 6 0 3.014537 7.630049 6.283711 22 6 0 2.263959 6.939204 7.351953 23 6 0 1.049623 5.495461 8.874052 24 6 0 1.314160 6.747657 9.348831 25 6 0 0.937956 7.291314 10.666853 26 6 0 0.268705 6.511990 11.616548 27 6 0 -0.078706 7.037696 12.848064 28 6 0 0.241586 8.363918 13.153332 29 6 0 0.910753 9.151754 12.213420 30 6 0 1.253368 8.616127 10.983732 31 6 0 -0.115862 8.912707 14.429319 32 1 0 4.496746 5.456345 0.509050 33 1 0 5.909670 8.892011 2.388633 34 1 0 0.829901 6.474763 4.644884 35 1 0 -0.578226 10.415047 4.498074 36 1 0 3.615491 8.436263 6.690835 37 1 0 0.527466 4.685067 9.359729 38 1 0 0.014861 5.481084 11.398252 39 1 0 -0.596934 6.426343 13.577665 40 1 0 1.158731 10.179915 12.450621 41 1 0 1.771566 9.219662 10.249390 42 1 0 5.255226 8.280342 4.805184 43 1 0 5.586393 6.550783 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844513 4.940496 4.201232 0.000000 5 H 3.741705 5.163763 4.307092 0.981322 0.000000 6 N 7.591479 7.083848 4.047279 4.790706 4.066496 7 N 5.582212 6.116269 4.041849 2.738449 1.906964 8 N 5.633753 6.232464 2.971634 2.935218 2.479354 9 N 2.563262 5.673804 5.372882 4.200644 5.166706 10 N 9.355936 11.814202 12.314221 11.745542 12.724673 11 C 6.831499 6.636557 4.507058 3.998213 3.126593 12 C 6.899409 6.813606 2.997378 4.226112 3.719378 13 C 4.677089 6.147581 2.760002 2.414343 2.473611 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965988 16 C 3.605590 2.336963 3.596612 2.815972 3.210449 17 C 4.713320 1.342805 3.982360 4.138369 4.429024 18 C 5.633799 2.404867 3.561727 5.052715 5.373245 19 C 5.819266 3.570679 2.342941 4.847869 5.134013 20 C 5.125009 4.060428 1.354729 3.792968 4.076237 21 C 2.870410 4.867712 3.269066 2.402090 3.218726 22 C 1.744267 5.041726 4.696199 2.907209 3.875393 23 C 1.715764 6.063077 7.087743 4.512092 5.438743 24 C 2.544561 6.213671 6.692869 4.943295 5.918780 25 C 3.990885 7.240327 7.745849 6.397005 7.375182 26 C 4.709670 8.104293 9.079981 7.369858 8.334247 27 C 6.083391 9.192984 10.122862 8.699840 9.670895 28 C 6.771021 9.507781 10.014764 9.167003 10.146344 29 C 6.299686 8.789660 8.827928 8.412776 9.382867 30 C 4.983863 7.644856 7.616175 7.029396 7.998896 31 C 8.201207 10.768151 11.271601 10.593330 11.572607 32 H 7.345234 6.948464 5.483645 4.581207 3.629066 33 H 7.405482 7.246387 2.706482 4.916240 4.563265 34 H 3.021478 2.588092 4.470584 2.445988 2.848047 35 H 6.255881 2.677680 4.492537 6.023237 6.394742 36 H 3.736154 5.610528 3.078926 3.329037 4.064698 37 H 2.446090 6.671967 8.121904 5.281450 6.152276 38 H 4.435974 8.098026 9.415715 7.231895 8.163724 39 H 6.781258 9.945453 11.136441 9.495867 10.454258 40 H 7.123350 9.275100 8.969578 9.025118 9.977523 41 H 4.914456 7.234683 6.692233 6.572840 7.515216 42 H 5.277481 6.488759 2.223846 3.351403 3.508834 43 H 4.675116 6.978206 3.801616 2.605729 2.691912 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633335 6.149487 0.000000 10 N 15.708915 14.235968 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206056 14.606478 13 C 3.609248 2.432409 1.453180 4.884058 12.306694 14 C 4.483712 2.896933 2.443663 3.775375 11.367021 15 C 4.978709 3.819144 3.322578 3.615661 10.989504 16 C 5.603218 4.324025 4.244568 4.046861 11.163278 17 C 6.212273 5.294736 5.184992 4.846555 11.415170 18 C 6.498139 5.967642 5.559061 5.113899 11.273816 19 C 5.737208 5.444167 4.775525 5.062389 11.470363 20 C 4.826497 4.347781 3.566400 4.539214 11.488870 21 C 5.803504 4.364692 3.775943 2.407843 9.942344 22 C 7.095597 5.405853 5.046439 1.298653 8.870162 23 C 9.185329 7.243982 7.167335 2.302057 7.769844 24 C 9.314506 7.569921 7.250391 1.377245 6.861855 25 C 10.647107 8.982377 8.576081 2.457541 5.387463 26 C 11.821636 10.041732 9.746739 3.742254 4.826925 27 C 13.057453 11.341450 10.977525 4.877227 3.506010 28 C 13.241551 11.693428 11.178499 5.071668 2.591397 29 C 12.211898 10.805459 10.181040 4.217661 3.507820 30 C 10.884089 9.434170 8.843587 2.833515 4.829292 31 C 14.601729 13.098208 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349037 14.522961 34 H 5.892780 4.291814 4.494396 4.141982 11.258985 35 H 7.542665 7.051193 6.639950 5.535665 11.013586 36 H 6.064797 4.910202 4.056506 2.556918 9.689382 37 H 10.036765 8.013096 8.054161 3.344692 7.737966 38 H 11.858790 9.955398 9.802868 4.102063 5.627721 39 H 13.965205 12.178874 11.884064 5.842889 3.486026 40 H 12.533822 11.280695 10.550634 4.846734 3.489227 41 H 10.109258 8.807022 8.109491 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111543 43 H 4.152062 2.772487 2.082459 5.053928 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610962 1.516145 0.000000 15 C 4.744126 4.148328 2.689486 1.559411 0.000000 16 C 5.148382 5.061384 3.900198 2.590412 1.483027 17 C 5.898665 5.761694 4.990706 3.821323 2.454547 18 C 6.479623 5.908848 5.304312 4.364642 2.818376 19 C 5.932111 4.986526 4.493242 3.867051 2.425009 20 C 4.977455 3.930426 3.169659 2.667489 1.472953 21 C 5.512548 4.808301 2.595595 1.470846 1.576710 22 C 6.628151 6.181002 3.869493 2.619200 2.688719 23 C 8.499794 8.397636 6.063993 4.791331 4.901586 24 C 8.811846 8.385930 6.018477 4.834574 4.749233 25 C 10.215348 9.658322 7.290812 6.184999 5.984880 26 C 11.294863 10.883493 8.486365 7.339915 7.198787 27 C 12.588241 12.073657 9.681876 8.584749 8.372984 28 C 12.909457 12.179312 9.844643 8.843416 8.523550 29 C 11.984574 11.104849 8.841263 7.917961 7.532608 30 C 10.620212 9.802128 7.517144 6.550547 6.205270 31 C 14.306910 13.515008 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463575 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049560 4.422090 34 H 5.199255 5.469893 4.173251 2.767723 2.221494 35 H 7.546484 6.960243 6.336214 5.359805 3.803001 36 H 5.990076 4.919448 2.755285 2.180298 2.208191 37 H 9.263034 9.314742 7.004031 5.731559 5.879564 38 H 11.217591 11.002633 8.605280 7.405455 7.369535 39 H 13.435919 13.014554 10.605638 9.483113 9.308615 40 H 12.417393 11.380500 9.210892 8.390244 7.932152 41 H 9.948693 8.986648 6.786951 5.913923 5.502112 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889205 3.185366 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636593 2.647860 22 C 3.126236 4.172568 4.688769 4.610250 3.885674 23 C 4.788634 5.656903 6.389669 6.669601 6.161581 24 C 4.880499 5.632729 6.062407 6.221653 5.788346 25 C 6.132393 6.712383 6.954222 7.133689 6.846961 26 C 7.190471 7.746813 8.098726 8.398020 8.142822 27 C 8.396766 8.852444 9.070970 9.366383 9.200277 28 C 8.689671 9.057726 9.053334 9.246464 9.153800 29 C 7.843632 8.196859 8.050540 8.119726 8.027949 30 C 6.538154 6.990889 6.941514 6.986755 6.796235 31 C 10.051273 10.348511 10.260602 10.456195 10.431043 32 H 5.705338 6.392945 7.101162 6.700058 5.841418 33 H 5.500796 6.100549 5.994857 4.900429 3.901590 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387888 4.377973 3.701234 2.720765 37 H 5.620435 6.437498 7.258118 7.640160 7.172857 38 H 7.230390 7.850390 8.385030 8.760483 8.453184 39 H 9.249861 9.700221 9.989675 10.349492 10.190811 40 H 8.343175 8.616539 8.292726 8.270812 8.245843 41 H 5.999403 6.438354 6.245432 6.145745 5.942108 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684981 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918473 33 H 5.014577 6.460589 8.787336 8.611697 9.788212 34 H 2.965312 3.098459 4.346628 4.736675 6.078038 35 H 4.883919 5.320162 6.782434 6.368730 7.078867 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728098 2.737246 2.159626 39 H 8.227599 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762175 4.151188 6.480614 6.206919 7.346847 43 H 3.051761 4.063335 6.029622 6.067308 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787012 11.411515 33 H 11.074267 12.194213 12.177225 11.026472 9.779212 34 H 6.994314 8.272522 8.735486 8.028422 6.704160 35 H 8.162341 9.020995 8.932677 7.958614 6.975286 36 H 6.258311 7.315364 7.290566 6.190839 4.903156 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730515 9.738334 8.632252 7.368994 43 H 8.453539 9.654822 9.879106 8.944858 7.635920 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464233 4.163290 0.000000 34 H 10.127843 5.620325 6.061172 0.000000 35 H 10.054871 8.139802 6.990149 4.186910 0.000000 36 H 8.604309 6.918886 4.896928 3.974029 5.129430 37 H 6.632311 9.730600 9.760260 5.052152 7.595454 38 H 4.580447 11.775510 11.294088 6.874566 8.503423 39 H 2.671845 14.059700 13.176109 9.046147 9.917111 40 H 2.673134 13.268594 11.201506 8.646723 8.143422 41 H 4.596565 10.791820 8.889475 6.311235 6.326776 42 H 11.039585 5.196828 2.577238 4.782187 6.219360 43 H 11.231948 4.791816 3.555705 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247661 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294403 0.000000 41 H 4.083759 4.785586 4.287525 4.948721 2.478523 42 H 2.503741 7.484758 8.875011 10.707077 8.879322 43 H 3.185546 6.905727 8.517505 10.538145 9.360316 41 42 43 41 H 0.000000 42 H 6.531277 0.000000 43 H 6.982817 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986777687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2130 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2508 798. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000879 0.000000100 -0.000000306 2 9 0.000000416 0.000001496 -0.000000245 3 9 0.000001070 -0.000000268 0.000000383 4 8 -0.000000505 -0.000000128 -0.000000161 5 1 -0.000000477 -0.000000073 -0.000000049 6 7 0.000000306 -0.000000354 0.000000253 7 7 0.000000046 -0.000000486 0.000000033 8 7 0.000000160 -0.000000524 0.000000242 9 7 -0.000000137 -0.000000116 0.000000024 10 7 -0.000000170 0.000000014 -0.000000039 11 6 -0.000000019 -0.000000416 0.000000136 12 6 0.000000473 -0.000000681 0.000000306 13 6 0.000000122 -0.000000749 0.000000156 14 6 -0.000000062 -0.000000273 0.000000024 15 6 0.000000368 0.000000150 -0.000000067 16 6 0.000000232 0.000000636 -0.000000060 17 6 0.000000428 0.000001051 -0.000000116 18 6 0.000001020 0.000000845 0.000000082 19 6 0.000001249 0.000000643 0.000000173 20 6 0.000000742 0.000000019 0.000000293 21 6 0.000000021 -0.000000263 0.000000094 22 6 -0.000000162 -0.000000099 -0.000000010 23 6 -0.000000886 0.000000203 -0.000000346 24 6 -0.000000495 0.000000047 -0.000000145 25 6 -0.000000404 0.000000019 -0.000000132 26 6 -0.000000780 0.000000181 -0.000000333 27 6 -0.000000754 0.000000090 -0.000000271 28 6 -0.000000282 -0.000000009 -0.000000123 29 6 0.000000147 -0.000000059 -0.000000013 30 6 0.000000027 -0.000000140 0.000000018 31 6 -0.000000200 0.000000075 0.000000063 32 1 -0.000000178 -0.000000164 -0.000000034 33 1 0.000000796 -0.000000822 0.000000469 34 1 -0.000000193 0.000000712 -0.000000227 35 1 0.000001194 0.000001216 0.000000049 36 1 0.000000287 -0.000000472 0.000000211 37 1 -0.000001257 0.000000340 -0.000000461 38 1 -0.000001162 0.000000304 -0.000000411 39 1 -0.000001031 0.000000282 -0.000000358 40 1 0.000000429 -0.000000213 0.000000200 41 1 0.000000289 -0.000000219 0.000000147 42 1 0.000000419 -0.000000878 0.000000352 43 1 -0.000000207 -0.000001019 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000078 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.14D-11 DEPred=-1.64D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.39079302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59494 0.40506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000013 0.000004 NO Predicted change in Energy=-2.483558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295342 7.292382 2 9 0 -1.137253 7.903328 3.757353 3 9 0 3.818476 9.714436 3.897134 4 8 0 3.133853 5.686783 4.876756 5 1 0 3.390437 5.429201 3.965269 6 7 0 5.357684 7.367965 0.980736 7 7 0 4.538669 5.974587 2.543781 8 7 0 5.011174 7.105334 3.122086 9 7 0 2.005110 7.550178 8.468289 10 7 0 -0.404207 9.354721 15.459107 11 6 0 4.766594 6.183691 1.261108 12 6 0 5.489147 7.921418 2.171401 13 6 0 4.924874 7.275079 4.562735 14 6 0 3.516372 7.001173 5.052423 15 6 0 2.372910 8.051391 4.906476 16 6 0 1.033191 7.531628 4.539916 17 6 0 0.076988 8.365182 4.097108 18 6 0 0.271879 9.797769 4.214322 19 6 0 1.548601 10.216236 4.189092 20 6 0 2.585794 9.405067 4.366261 21 6 0 3.014547 7.630045 6.283715 22 6 0 2.263970 6.939200 7.351957 23 6 0 1.049627 5.495458 8.874052 24 6 0 1.314168 6.747653 9.348833 25 6 0 0.937961 7.291311 10.666853 26 6 0 0.268710 6.511987 11.616549 27 6 0 -0.078708 7.037696 12.848062 28 6 0 0.241577 8.363920 13.153327 29 6 0 0.910744 9.151756 12.213415 30 6 0 1.253366 8.616126 10.983730 31 6 0 -0.115879 8.912712 14.429310 32 1 0 4.496744 5.456333 0.509051 33 1 0 5.909620 8.892027 2.388618 34 1 0 0.829906 6.474767 4.644889 35 1 0 -0.578215 10.415053 4.498079 36 1 0 3.615502 8.436258 6.690838 37 1 0 0.527465 4.685067 9.359727 38 1 0 0.014871 5.481079 11.398255 39 1 0 -0.596936 6.426342 13.577663 40 1 0 1.158716 10.179919 12.450614 41 1 0 1.771563 9.219662 10.249387 42 1 0 5.255234 8.280336 4.805181 43 1 0 5.586398 6.550775 5.045160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967674 5.278153 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741705 5.163769 4.307099 0.981322 0.000000 6 N 7.591469 7.083815 4.047279 4.790696 4.066486 7 N 5.582214 6.116281 4.041870 2.738451 1.906964 8 N 5.633752 6.232457 2.971640 2.935216 2.479349 9 N 2.563262 5.673806 5.372873 4.200644 5.166707 10 N 9.355936 11.814183 12.314205 11.745543 12.724674 11 C 6.831495 6.636550 4.507074 3.998208 3.126588 12 C 6.899401 6.813571 2.997367 4.226103 3.719368 13 C 4.677091 6.147578 2.760001 2.414343 2.473607 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709891 3.696438 2.423665 2.484208 2.965993 16 C 3.605590 2.336963 3.596614 2.815971 3.210455 17 C 4.713321 1.342805 3.982362 4.138368 4.429030 18 C 5.633800 2.404866 3.561727 5.052714 5.373250 19 C 5.819268 3.570680 2.342941 4.847870 5.134020 20 C 5.125007 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269060 2.402089 3.218726 22 C 1.744267 5.041729 4.696192 2.907209 3.875394 23 C 1.715764 6.063076 7.087737 4.512093 5.438744 24 C 2.544561 6.213670 6.692860 4.943295 5.918780 25 C 3.990885 7.240322 7.745838 6.397006 7.375183 26 C 4.709670 8.104290 9.079971 7.369858 8.334247 27 C 6.083392 9.192977 10.122850 8.699841 9.670896 28 C 6.771022 9.507768 10.014750 9.167004 10.146345 29 C 6.299686 8.789644 8.827913 8.412777 9.382868 30 C 4.983863 7.644845 7.616161 7.029396 7.998897 31 C 8.201207 10.768135 11.271586 10.593331 11.572608 32 H 7.345230 6.948466 5.483666 4.581204 3.629063 33 H 7.405470 7.246336 2.706449 4.916229 4.563254 34 H 3.021477 2.588092 4.470587 2.445987 2.848054 35 H 6.255884 2.677678 4.492537 6.023236 6.394748 36 H 3.736155 5.610528 3.078915 3.329037 4.064698 37 H 2.446090 6.671962 8.121898 5.281450 6.152277 38 H 4.435974 8.098028 9.415707 7.231895 8.163725 39 H 6.781259 9.945446 11.136429 9.495868 10.454259 40 H 7.123350 9.275081 8.969560 9.025118 9.977524 41 H 4.914456 7.234670 6.692217 6.572840 7.515217 42 H 5.277483 6.488757 2.223840 3.351403 3.508831 43 H 4.675119 6.978204 3.801613 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633340 6.149487 0.000000 10 N 15.708909 14.235974 13.659728 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606474 13 C 3.609248 2.432408 1.453180 4.884060 12.306702 14 C 4.483704 2.896939 2.443662 3.775375 11.367022 15 C 4.978693 3.819157 3.322576 3.615660 10.989497 16 C 5.603195 4.324038 4.244563 4.046861 11.163266 17 C 6.212244 5.294749 5.184986 4.846556 11.415154 18 C 6.498111 5.967657 5.559056 5.113901 11.273800 19 C 5.737187 5.444184 4.775523 5.062390 11.470349 20 C 4.826484 4.347798 3.566400 4.539211 11.488858 21 C 5.803496 4.364698 3.775942 2.407843 9.942344 22 C 7.095588 5.405857 5.046439 1.298653 8.870163 23 C 9.185319 7.243985 7.167334 2.302057 7.769844 24 C 9.314497 7.569925 7.250391 1.377245 6.861856 25 C 10.647099 8.982381 8.576082 2.457541 5.387463 26 C 11.821627 10.041736 9.746739 3.742254 4.826925 27 C 13.057445 11.341454 10.977526 4.877228 3.506010 28 C 13.241543 11.693433 11.178502 5.071668 2.591397 29 C 12.211891 10.805465 10.181043 4.217661 3.507820 30 C 10.884081 9.434176 8.843589 2.833515 4.829293 31 C 14.601722 13.098214 12.546179 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349024 14.522953 34 H 5.892758 4.291825 4.494391 4.141980 11.258973 35 H 7.542635 7.051207 6.639945 5.535670 11.013569 36 H 6.064793 4.910207 4.056507 2.556918 9.689385 37 H 10.036755 8.013098 8.054161 3.344691 7.737966 38 H 11.858781 9.955401 9.802868 4.102063 5.627721 39 H 13.965197 12.178878 11.884066 5.842889 3.486026 40 H 12.533815 11.280702 10.550637 4.846734 3.489228 41 H 10.109251 8.807028 8.109494 2.452352 5.647423 42 H 3.933103 3.308152 2.067124 4.951242 12.111553 43 H 4.152067 2.772476 2.082459 5.053933 12.336925 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610953 1.516145 0.000000 15 C 4.744126 4.148309 2.689487 1.559411 0.000000 16 C 5.148379 5.061358 3.900196 2.590412 1.483026 17 C 5.898661 5.761661 4.990704 3.821323 2.454546 18 C 6.479621 5.908816 5.304311 4.364641 2.818376 19 C 5.932114 4.986499 4.493243 3.867052 2.425011 20 C 4.977462 3.930405 3.169660 2.667489 1.472953 21 C 5.512547 4.808291 2.595596 1.470846 1.576711 22 C 6.628149 6.180993 3.869494 2.619200 2.688719 23 C 8.499790 8.397628 6.063996 4.791332 4.901585 24 C 8.811843 8.385923 6.018480 4.834574 4.749231 25 C 10.215346 9.658315 7.290816 6.184999 5.984877 26 C 11.294861 10.883486 8.486369 7.339915 7.198784 27 C 12.588239 12.073651 9.681881 8.584749 8.372980 28 C 12.909456 12.179307 9.844649 8.843417 8.523544 29 C 11.984574 11.104844 8.841270 7.917962 7.532602 30 C 10.620211 9.802122 7.517150 6.550547 6.205265 31 C 14.306909 13.515003 11.200015 10.235880 9.880299 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148472 1.079844 2.882886 4.049546 4.422058 34 H 5.199251 5.469870 4.173250 2.767722 2.221494 35 H 7.546482 6.960210 6.336213 5.359805 3.803002 36 H 5.990077 4.919442 2.755287 2.180298 2.208190 37 H 9.263029 9.314735 7.004034 5.731560 5.879562 38 H 11.217587 11.002626 8.605283 7.405456 7.369535 39 H 13.435916 13.014548 10.605642 9.483114 9.308611 40 H 12.417393 11.380495 9.210899 8.390244 7.932144 41 H 9.948693 8.986642 6.786957 5.913923 5.502106 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366540 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126237 4.172571 4.688773 4.610253 3.885672 23 C 4.788632 5.656901 6.389668 6.669601 6.161577 24 C 4.880496 5.632728 6.062406 6.221652 5.788342 25 C 6.132388 6.712379 6.954218 7.133685 6.846954 26 C 7.190468 7.746810 8.098724 8.398018 8.142816 27 C 8.396760 8.852438 9.070963 9.366377 9.200269 28 C 8.689662 9.057715 9.053323 9.246454 9.153790 29 C 7.843622 8.196846 8.050526 8.119714 8.027938 30 C 6.538146 6.990879 6.941504 6.986746 6.796225 31 C 10.051262 10.348497 10.260588 10.456182 10.431031 32 H 5.705341 6.392949 7.101168 6.700069 5.841430 33 H 5.500758 6.100500 5.994805 4.900380 3.901551 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377974 3.701234 2.720762 37 H 5.620431 6.437494 7.258115 7.640158 7.172853 38 H 7.230390 7.850392 8.385031 8.760484 8.453180 39 H 9.249856 9.700216 9.989670 10.349488 10.190804 40 H 8.343162 8.616523 8.292709 8.270797 8.245829 41 H 5.999393 6.438343 6.245419 6.145734 5.942097 42 H 4.296112 5.227121 5.242665 4.226867 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047508 9.483567 10.918472 33 H 5.014561 6.460576 8.787325 8.611684 9.788201 34 H 2.965312 3.098459 4.346624 4.736672 6.078032 35 H 4.883923 5.320168 6.782435 6.368732 7.078865 36 H 1.084839 2.122475 4.471962 3.900316 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035149 2.670400 2.141893 42 H 2.762177 4.151190 6.480617 6.206923 7.346852 43 H 3.051763 4.063338 6.029627 6.067314 7.332107 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787012 11.411515 33 H 11.074257 12.194203 12.177216 11.026462 9.779201 34 H 6.994309 8.272515 8.735477 8.028411 6.704151 35 H 8.162341 9.020990 8.932666 7.958601 6.975277 36 H 6.258312 7.315366 7.290568 6.190841 4.903158 37 H 2.915105 4.250975 5.292174 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730521 9.738342 8.632260 7.369001 43 H 8.453547 9.654832 9.879118 8.944871 7.635931 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127832 5.620326 6.061139 0.000000 35 H 10.054856 8.139807 6.990096 4.186910 0.000000 36 H 8.604311 6.918889 4.896917 3.974028 5.129433 37 H 6.632311 9.730595 9.760249 5.052147 7.595452 38 H 4.580447 11.775507 11.294078 6.874565 8.503427 39 H 2.671845 14.059698 13.176099 9.046141 9.917107 40 H 2.673134 13.268595 11.201496 8.646711 8.143404 41 H 4.596565 10.791821 8.889463 6.311225 6.326765 42 H 11.039594 5.196829 2.577239 4.782186 6.219361 43 H 11.231962 4.791810 3.555721 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500090 6.336045 4.949237 4.294403 0.000000 41 H 4.083762 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875014 10.707083 8.879331 43 H 3.185550 6.905733 8.517510 10.538154 9.360331 41 42 43 41 H 0.000000 42 H 6.531285 0.000000 43 H 6.982829 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186519 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991769880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2853 2062. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2479 2422. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000780 0.000000166 -0.000000273 2 9 0.000000356 0.000001478 -0.000000271 3 9 0.000000961 -0.000000261 0.000000325 4 8 -0.000000473 -0.000000109 -0.000000035 5 1 -0.000000518 -0.000000180 -0.000000217 6 7 0.000000595 -0.000000686 0.000000306 7 7 -0.000000460 -0.000000291 0.000000053 8 7 0.000000161 -0.000000681 0.000000190 9 7 -0.000000177 -0.000000091 -0.000000068 10 7 -0.000000087 0.000000009 -0.000000015 11 6 0.000000059 -0.000000170 -0.000000023 12 6 0.000000595 -0.000000665 0.000000272 13 6 0.000000062 -0.000000684 0.000000301 14 6 -0.000000038 -0.000000330 0.000000114 15 6 0.000000315 0.000000121 0.000000243 16 6 0.000000131 0.000000638 -0.000000159 17 6 0.000000612 0.000001006 -0.000000073 18 6 0.000001015 0.000001088 0.000000022 19 6 0.000001037 0.000000297 0.000000282 20 6 0.000000989 0.000000256 0.000000162 21 6 0.000000129 -0.000000186 0.000000032 22 6 -0.000000391 -0.000000075 -0.000000102 23 6 -0.000000936 0.000000163 -0.000000272 24 6 -0.000000520 0.000000041 -0.000000194 25 6 -0.000000471 0.000000054 -0.000000148 26 6 -0.000000843 0.000000177 -0.000000212 27 6 -0.000000697 0.000000269 -0.000000260 28 6 -0.000000262 0.000000067 -0.000000045 29 6 0.000000041 -0.000000211 0.000000145 30 6 0.000000007 -0.000000054 0.000000061 31 6 -0.000000181 -0.000000072 -0.000000242 32 1 -0.000000195 -0.000000138 0.000000007 33 1 0.000000913 -0.000000876 0.000000461 34 1 -0.000000190 0.000000693 -0.000000236 35 1 0.000001217 0.000001208 0.000000062 36 1 0.000000351 -0.000000509 0.000000222 37 1 -0.000001208 0.000000297 -0.000000434 38 1 -0.000001138 0.000000277 -0.000000423 39 1 -0.000000984 0.000000273 -0.000000387 40 1 0.000000454 -0.000000253 0.000000177 41 1 0.000000299 -0.000000217 0.000000140 42 1 0.000000440 -0.000000847 0.000000333 43 1 -0.000000194 -0.000000994 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000490 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 0.000000083 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities 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= -2.82D-11 DEPred=-2.48D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.32458234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80252 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28221 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90799 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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-0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.475195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295349 7.292382 2 9 0 -1.137274 7.903281 3.757339 3 9 0 3.818432 9.714431 3.897081 4 8 0 3.133858 5.686787 4.876762 5 1 0 3.390432 5.429209 3.965271 6 7 0 5.357763 7.367956 0.980755 7 7 0 4.538654 5.974617 2.543785 8 7 0 5.011183 7.105349 3.122097 9 7 0 2.005083 7.550193 8.468280 10 7 0 -0.404141 9.354703 15.459137 11 6 0 4.766622 6.183706 1.261117 12 6 0 5.489213 7.921410 2.171422 13 6 0 4.924863 7.275103 4.562745 14 6 0 3.516360 7.001183 5.052421 15 6 0 2.372889 8.051387 4.906462 16 6 0 1.033175 7.531607 4.539902 17 6 0 0.076962 8.365149 4.097092 18 6 0 0.271838 9.797740 4.214299 19 6 0 1.548557 10.216214 4.189063 20 6 0 2.585761 9.405060 4.366231 21 6 0 3.014522 7.630060 6.283706 22 6 0 2.263946 6.939214 7.351949 23 6 0 1.049622 5.495465 8.874053 24 6 0 1.314152 6.747664 9.348828 25 6 0 0.937952 7.291319 10.666852 26 6 0 0.268655 6.512010 11.616528 27 6 0 -0.078745 7.037713 12.848048 28 6 0 0.241603 8.363915 13.153342 29 6 0 0.910813 9.151736 12.213448 30 6 0 1.253417 8.616114 10.983755 31 6 0 -0.115832 8.912699 14.429333 32 1 0 4.496766 5.456354 0.509056 33 1 0 5.909719 8.892004 2.388646 34 1 0 0.829901 6.474745 4.644879 35 1 0 -0.578260 10.415017 4.498058 36 1 0 3.615470 8.436279 6.690828 37 1 0 0.527478 4.685066 9.359735 38 1 0 0.014764 5.481120 11.398212 39 1 0 -0.597008 6.426371 13.577634 40 1 0 1.158835 10.179883 12.450668 41 1 0 1.771649 9.219638 10.249427 42 1 0 5.255208 8.280367 4.805185 43 1 0 5.586391 6.550812 5.045184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967682 5.278145 0.000000 4 O 2.844513 4.940498 4.201230 0.000000 5 H 3.741704 5.163757 4.307083 0.981322 0.000000 6 N 7.591489 7.083890 4.047276 4.790716 4.066506 7 N 5.582209 6.116258 4.041824 2.738445 1.906963 8 N 5.633754 6.232476 2.971627 2.935220 2.479359 9 N 2.563262 5.673803 5.372897 4.200644 5.166706 10 N 9.355935 11.814237 12.314247 11.745539 12.724671 11 C 6.831503 6.636569 4.507038 3.998217 3.126598 12 C 6.899419 6.813648 2.997388 4.226122 3.719388 13 C 4.677088 6.147584 2.760004 2.414343 2.473617 14 C 3.359427 4.913993 2.964418 1.380145 1.915426 15 C 3.709888 3.696439 2.423667 2.484208 2.965983 16 C 3.605585 2.336963 3.596609 2.815973 3.210443 17 C 4.713313 1.342805 3.982356 4.138371 4.429018 18 C 5.633792 2.404867 3.561726 5.052717 5.373240 19 C 5.819259 3.570676 2.342941 4.847867 5.134005 20 C 5.125008 4.060428 1.354729 3.792968 4.076231 21 C 2.870410 4.867709 3.269075 2.402091 3.218726 22 C 1.744267 5.041721 4.696208 2.907210 3.875393 23 C 1.715764 6.063074 7.087753 4.512092 5.438743 24 C 2.544561 6.213670 6.692882 4.943295 5.918780 25 C 3.990885 7.240334 7.745866 6.397005 7.375182 26 C 4.709670 8.104266 9.079993 7.369859 8.334247 27 C 6.083391 9.192970 10.122877 8.699840 9.670895 28 C 6.771021 9.507805 10.014787 9.167001 10.146342 29 C 6.299686 8.789715 8.827958 8.412774 9.382865 30 C 4.983863 7.644908 7.616203 7.029393 7.998894 31 C 8.201206 10.768182 11.271626 10.593328 11.572605 32 H 7.345236 6.948468 5.483619 4.581209 3.629068 33 H 7.405496 7.246447 2.706519 4.916253 4.563278 34 H 3.021474 2.588092 4.470580 2.445989 2.848040 35 H 6.255872 2.677682 4.492537 6.023238 6.394737 36 H 3.736154 5.610528 3.078943 3.329037 4.064699 37 H 2.446090 6.671967 8.121913 5.281449 6.152275 38 H 4.435973 8.097962 9.415720 7.231897 8.163726 39 H 6.781258 9.945419 11.136452 9.495868 10.454259 40 H 7.123350 9.275183 8.969613 9.025114 9.977520 41 H 4.914456 7.234766 6.692268 6.572836 7.515213 42 H 5.277480 6.488760 2.223853 3.351404 3.508838 43 H 4.675114 6.978209 3.801619 2.605730 2.691922 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205894 6.633330 6.149487 0.000000 10 N 15.708923 14.235959 13.659718 7.611354 0.000000 11 C 1.352959 1.319441 2.091048 7.838149 15.439423 12 C 1.319575 2.198232 1.340989 7.206066 14.606483 13 C 3.609249 2.432411 1.453181 4.884055 12.306681 14 C 4.483721 2.896926 2.443665 3.775375 11.367019 15 C 4.978728 3.819131 3.322581 3.615663 10.989516 16 C 5.603247 4.324013 4.244575 4.046863 11.163299 17 C 6.212311 5.294723 5.185002 4.846554 11.415198 18 C 6.498176 5.967630 5.559070 5.113898 11.273847 19 C 5.737235 5.444150 4.775529 5.062388 11.470388 20 C 4.826514 4.347763 3.566400 4.539220 11.488891 21 C 5.803513 4.364686 3.775943 2.407843 9.942343 22 C 7.095607 5.405848 5.046441 1.298653 8.870162 23 C 9.185339 7.243979 7.167335 2.302057 7.769844 24 C 9.314516 7.569916 7.250391 1.377245 6.861855 25 C 10.647116 8.982371 8.576079 2.457541 5.387463 26 C 11.821646 10.041730 9.746742 3.742255 4.826925 27 C 13.057463 11.341446 10.977526 4.877228 3.506011 28 C 13.241559 11.693421 11.178495 5.071667 2.591397 29 C 12.211905 10.805448 10.181032 4.217660 3.507819 30 C 10.884097 9.434160 8.843578 2.833514 4.829292 31 C 14.601737 13.098200 12.546171 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208669 33 H 2.146982 3.227233 2.130130 7.349053 14.522970 34 H 5.892806 4.291803 4.494402 4.141984 11.259005 35 H 7.542704 7.051181 6.639958 5.535660 11.013620 36 H 6.064803 4.910195 4.056505 2.556917 9.689377 37 H 10.036775 8.013092 8.054161 3.344692 7.737967 38 H 11.858802 9.955400 9.802877 4.102065 5.627721 39 H 13.965216 12.178873 11.884068 5.842890 3.486026 40 H 12.533828 11.280682 10.550620 4.846733 3.489227 41 H 10.109264 8.807009 8.109478 2.452351 5.647423 42 H 3.933100 3.308151 2.067124 4.951235 12.111529 43 H 4.152057 2.772500 2.082460 5.053921 12.336884 11 12 13 14 15 11 C 0.000000 12 C 2.090552 0.000000 13 C 3.480939 2.540596 0.000000 14 C 4.074974 3.610973 1.516145 0.000000 15 C 4.744126 4.148351 2.689485 1.559410 0.000000 16 C 5.148388 5.061415 3.900199 2.590412 1.483028 17 C 5.898674 5.761733 4.990709 3.821323 2.454548 18 C 6.479630 5.908888 5.304314 4.364642 2.818377 19 C 5.932110 4.986560 4.493241 3.867048 2.425007 20 C 4.977450 3.930450 3.169658 2.667489 1.472954 21 C 5.512549 4.808312 2.595593 1.470846 1.576709 22 C 6.628153 6.181013 3.869491 2.619200 2.688718 23 C 8.499798 8.397645 6.063991 4.791331 4.901587 24 C 8.811849 8.385940 6.018473 4.834574 4.749235 25 C 10.215350 9.658330 7.290806 6.184998 5.984884 26 C 11.294867 10.883504 8.486368 7.339916 7.198782 27 C 12.588244 12.073667 9.681875 8.584749 8.372982 28 C 12.909458 12.179318 9.844632 8.843415 8.523560 29 C 11.984575 11.104852 8.841245 7.917958 7.532627 30 C 10.620212 9.802132 7.517127 6.550544 6.205289 31 C 14.306910 13.515013 11.199995 10.235878 9.880317 32 H 1.080490 3.134472 4.463576 4.897945 5.530121 33 H 3.148471 1.079844 2.882884 4.049577 4.422127 34 H 5.199262 5.469920 4.173252 2.767723 2.221495 35 H 7.546492 6.960283 6.336214 5.359804 3.803001 36 H 5.990075 4.919455 2.755282 2.180298 2.208192 37 H 9.263038 9.314751 7.004027 5.731558 5.879566 38 H 11.217596 11.002648 8.605292 7.405459 7.369521 39 H 13.435922 13.014565 10.605642 9.483114 9.308608 40 H 12.417392 11.380500 9.210866 8.390239 7.932179 41 H 9.948692 8.986649 6.786924 5.913918 5.502142 42 H 4.146700 2.668392 1.085569 2.172793 2.893173 43 H 3.889210 3.185356 1.093144 2.118470 3.549305 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412677 1.450528 0.000000 19 C 2.756051 2.366535 1.343788 0.000000 20 C 2.439367 2.729088 2.351918 1.328590 0.000000 21 C 2.641265 3.735090 4.062462 3.636588 2.647862 22 C 3.126233 4.172563 4.688765 4.610245 3.885676 23 C 4.788634 5.656900 6.389666 6.669598 6.161584 24 C 4.880500 5.632728 6.062407 6.221652 5.788352 25 C 6.132400 6.712389 6.954229 7.133695 6.846971 26 C 7.190459 7.746792 8.098705 8.398006 8.142820 27 C 8.396761 8.852433 9.070959 9.366376 9.200280 28 C 8.689687 9.057746 9.053356 9.246482 9.153818 29 C 7.843666 8.196906 8.050590 8.119765 8.027979 30 C 6.538188 6.990934 6.941561 6.986792 6.796264 31 C 10.051293 10.348536 10.260629 10.456217 10.431062 32 H 5.705336 6.392946 7.101160 6.700049 5.841405 33 H 5.500842 6.100607 5.994920 4.900487 3.901636 34 H 1.081341 2.107277 3.396930 3.837033 3.427453 35 H 3.303411 2.189075 1.088217 2.158321 3.323916 36 H 3.480397 4.387888 4.377973 3.701233 2.720770 37 H 5.620437 6.437498 7.258119 7.640160 7.172862 38 H 7.230357 7.850340 8.384981 8.760448 8.453170 39 H 9.249845 9.700195 9.989648 10.349475 10.190808 40 H 8.343223 8.616609 8.292803 8.270872 8.245884 41 H 5.999456 6.438427 6.245511 6.145807 5.942151 42 H 4.296112 5.227123 5.242666 4.226864 2.929772 43 H 4.684981 5.877457 6.283103 5.520165 4.196605 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889374 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409578 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349119 9.047514 9.483569 10.918475 33 H 5.014595 6.460606 8.787351 8.611711 9.788226 34 H 2.965312 3.098458 4.346629 4.736678 6.078045 35 H 4.883913 5.320154 6.782428 6.368726 7.078871 36 H 1.084839 2.122475 4.471961 3.900314 4.928367 37 H 4.931565 3.482486 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728097 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035151 2.670400 2.141893 42 H 2.762173 4.151186 6.480611 6.206915 7.346841 43 H 3.051757 4.063331 6.029616 6.067300 7.332087 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397105 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654241 12.787013 11.411516 33 H 11.074284 12.194228 12.177237 11.026480 9.779221 34 H 6.994303 8.272518 8.735502 8.028454 6.704191 35 H 8.162312 9.020978 8.932699 7.958672 6.975339 36 H 6.258314 7.315366 7.290562 6.190830 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624801 9.730514 9.738323 8.632231 7.368974 43 H 8.453542 9.654819 9.879085 8.944822 7.635886 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464243 4.163290 0.000000 34 H 10.127862 5.620325 6.061211 0.000000 35 H 10.054901 8.139802 6.990211 4.186911 0.000000 36 H 8.604304 6.918883 4.896942 3.974030 5.129426 37 H 6.632312 9.730603 9.760273 5.052155 7.595452 38 H 4.580447 11.775511 11.294109 6.874535 8.503360 39 H 2.671844 14.059701 13.176126 9.046133 9.917074 40 H 2.673134 13.268595 11.201510 8.646768 8.143512 41 H 4.596565 10.791821 8.889480 6.311282 6.326867 42 H 11.039572 5.196826 2.577236 4.782187 6.219357 43 H 11.231924 4.791824 3.555688 4.773911 7.296187 36 37 38 39 40 36 H 0.000000 37 H 5.543496 0.000000 38 H 6.622500 2.247658 0.000000 39 H 8.319423 4.699711 2.453089 0.000000 40 H 6.500075 6.336047 4.949236 4.294402 0.000000 41 H 4.083743 4.785588 4.287524 4.948721 2.478523 42 H 2.503737 7.484754 8.875023 10.707082 8.879294 43 H 3.185539 6.905719 8.517525 10.538151 9.360267 41 42 43 41 H 0.000000 42 H 6.531247 0.000000 43 H 6.982767 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186505 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3980050738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000034 -0.000036 0.000023 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000028 -0.000000300 2 9 0.000000444 0.000001484 -0.000000240 3 9 0.000001176 -0.000000280 0.000000403 4 8 -0.000000501 -0.000000239 -0.000000376 5 1 -0.000000485 0.000000136 0.000000252 6 7 0.000000393 -0.000000208 0.000000191 7 7 0.000000014 -0.000000498 -0.000000068 8 7 0.000000095 -0.000000327 0.000000269 9 7 -0.000000124 -0.000000121 0.000000038 10 7 -0.000000168 -0.000000017 -0.000000042 11 6 -0.000000137 -0.000000633 0.000000339 12 6 0.000000545 -0.000000796 0.000000367 13 6 0.000000119 -0.000000871 0.000000056 14 6 -0.000000014 -0.000000153 -0.000000186 15 6 0.000000378 0.000000080 -0.000000359 16 6 0.000000244 0.000000738 0.000000008 17 6 0.000000374 0.000001108 -0.000000149 18 6 0.000000998 0.000000560 0.000000195 19 6 0.000001383 0.000001061 -0.000000010 20 6 0.000000571 -0.000000240 0.000000467 21 6 -0.000000164 -0.000000383 0.000000277 22 6 0.000000148 -0.000000094 0.000000040 23 6 -0.000000767 0.000000209 -0.000000438 24 6 -0.000000516 0.000000055 -0.000000079 25 6 -0.000000348 0.000000041 -0.000000120 26 6 -0.000000736 0.000000157 -0.000000437 27 6 -0.000000732 0.000000130 -0.000000137 28 6 -0.000000323 -0.000000101 -0.000000066 29 6 0.000000144 0.000000056 0.000000015 30 6 -0.000000005 -0.000000237 -0.000000030 31 6 -0.000000198 0.000000140 0.000000043 32 1 -0.000000189 -0.000000150 -0.000000067 33 1 0.000000787 -0.000000795 0.000000513 34 1 -0.000000188 0.000000724 -0.000000245 35 1 0.000001205 0.000001231 0.000000055 36 1 0.000000220 -0.000000397 0.000000184 37 1 -0.000001305 0.000000357 -0.000000477 38 1 -0.000001174 0.000000309 -0.000000404 39 1 -0.000001014 0.000000280 -0.000000360 40 1 0.000000391 -0.000000215 0.000000182 41 1 0.000000251 -0.000000195 0.000000108 42 1 0.000000387 -0.000000886 0.000000368 43 1 -0.000000177 -0.000001050 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000501 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 0.000000100 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities 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= 4.46D-11 DEPred=-5.48D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.41497662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55402 0.44598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 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-0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000018 0.000004 NO Predicted change in Energy=-3.443658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295346 7.292382 2 9 0 -1.137265 7.903298 3.757344 3 9 0 3.818450 9.714434 3.897108 4 8 0 3.133857 5.686785 4.876760 5 1 0 3.390437 5.429206 3.965271 6 7 0 5.357727 7.367962 0.980746 7 7 0 4.538662 5.974604 2.543783 8 7 0 5.011179 7.105344 3.122092 9 7 0 2.005098 7.550186 8.468285 10 7 0 -0.404170 9.354712 15.459124 11 6 0 4.766610 6.183700 1.261113 12 6 0 5.489182 7.921416 2.171412 13 6 0 4.924868 7.275093 4.562741 14 6 0 3.516366 7.001179 5.052422 15 6 0 2.372898 8.051388 4.906468 16 6 0 1.033182 7.531614 4.539908 17 6 0 0.076973 8.365161 4.097098 18 6 0 0.271855 9.797750 4.214308 19 6 0 1.548575 10.216223 4.189075 20 6 0 2.585774 9.405062 4.366245 21 6 0 3.014533 7.630053 6.283710 22 6 0 2.263958 6.939207 7.351953 23 6 0 1.049624 5.495462 8.874053 24 6 0 1.314160 6.747659 9.348831 25 6 0 0.937957 7.291316 10.666853 26 6 0 0.268675 6.512002 11.616535 27 6 0 -0.078733 7.037708 12.848052 28 6 0 0.241592 8.363918 13.153336 29 6 0 0.910789 9.151743 12.213436 30 6 0 1.253401 8.616117 10.983746 31 6 0 -0.115852 8.912706 14.429323 32 1 0 4.496758 5.456345 0.509054 33 1 0 5.909671 8.892017 2.388633 34 1 0 0.829904 6.474752 4.644884 35 1 0 -0.578242 10.415030 4.498065 36 1 0 3.615482 8.436271 6.690832 37 1 0 0.527471 4.685067 9.359730 38 1 0 0.014801 5.481106 11.398227 39 1 0 -0.596986 6.426362 13.577643 40 1 0 1.158793 10.179896 12.450648 41 1 0 1.771621 9.219645 10.249413 42 1 0 5.255220 8.280354 4.805183 43 1 0 5.586395 6.550797 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967677 5.278149 0.000000 4 O 2.844513 4.940496 4.201231 0.000000 5 H 3.741705 5.163763 4.307090 0.981322 0.000000 6 N 7.591480 7.083854 4.047279 4.790707 4.066496 7 N 5.582212 6.116268 4.041846 2.738448 1.906963 8 N 5.633754 6.232466 2.971633 2.935218 2.479354 9 N 2.563262 5.673807 5.372884 4.200644 5.166706 10 N 9.355936 11.814215 12.314225 11.745541 12.724672 11 C 6.831499 6.636559 4.507056 3.998213 3.126593 12 C 6.899411 6.813612 2.997379 4.226114 3.719378 13 C 4.677090 6.147582 2.760002 2.414343 2.473611 14 C 3.359428 4.913993 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965987 16 C 3.605586 2.336963 3.596612 2.815972 3.210448 17 C 4.713315 1.342805 3.982359 4.138370 4.429023 18 C 5.633794 2.404867 3.561727 5.052715 5.373244 19 C 5.819262 3.570679 2.342941 4.847869 5.134012 20 C 5.125006 4.060428 1.354729 3.792968 4.076236 21 C 2.870410 4.867711 3.269067 2.402090 3.218725 22 C 1.744267 5.041726 4.696199 2.907209 3.875393 23 C 1.715764 6.063074 7.087743 4.512092 5.438743 24 C 2.544561 6.213671 6.692870 4.943295 5.918780 25 C 3.990885 7.240330 7.745851 6.397005 7.375182 26 C 4.709671 8.104273 9.079980 7.369859 8.334248 27 C 6.083392 9.192971 10.122861 8.699841 9.670895 28 C 6.771022 9.507790 10.014767 9.167002 10.146343 29 C 6.299686 8.789689 8.827935 8.412775 9.382865 30 C 4.983863 7.644886 7.616182 7.029394 7.998895 31 C 8.201207 10.768163 11.271605 10.593329 11.572606 32 H 7.345234 6.948466 5.483642 4.581207 3.629066 33 H 7.405484 7.246395 2.706487 4.916242 4.563266 34 H 3.021474 2.588092 4.470584 2.445988 2.848046 35 H 6.255876 2.677680 4.492537 6.023237 6.394742 36 H 3.736155 5.610527 3.078927 3.329037 4.064698 37 H 2.446090 6.671963 8.121904 5.281450 6.152276 38 H 4.435974 8.097985 9.415711 7.231897 8.163727 39 H 6.781258 9.945426 11.136438 9.495868 10.454260 40 H 7.123350 9.275145 8.969587 9.025115 9.977520 41 H 4.914456 7.234732 6.692243 6.572837 7.515214 42 H 5.277481 6.488759 2.223846 3.351403 3.508834 43 H 4.675117 6.978206 3.801616 2.605728 2.691911 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633334 6.149487 0.000000 10 N 15.708916 14.235966 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206057 14.606478 13 C 3.609248 2.432409 1.453180 4.884057 12.306690 14 C 4.483713 2.896932 2.443664 3.775375 11.367020 15 C 4.978711 3.819142 3.322578 3.615663 10.989509 16 C 5.603222 4.324024 4.244569 4.046864 11.163285 17 C 6.212279 5.294734 5.184994 4.846557 11.415180 18 C 6.498144 5.967641 5.559062 5.113902 11.273827 19 C 5.737212 5.444165 4.775526 5.062391 11.470371 20 C 4.826499 4.347779 3.566400 4.539216 11.488876 21 C 5.803505 4.364691 3.775943 2.407843 9.942343 22 C 7.095598 5.405852 5.046439 1.298653 8.870162 23 C 9.185330 7.243982 7.167335 2.302057 7.769844 24 C 9.314507 7.569920 7.250390 1.377245 6.861855 25 C 10.647108 8.982376 8.576080 2.457541 5.387463 26 C 11.821638 10.041733 9.746741 3.742255 4.826925 27 C 13.057454 11.341450 10.977526 4.877228 3.506010 28 C 13.241551 11.693427 11.178498 5.071668 2.591397 29 C 12.211898 10.805455 10.181036 4.217660 3.507820 30 C 10.884089 9.434167 8.843582 2.833514 4.829292 31 C 14.601730 13.098206 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349039 14.522961 34 H 5.892784 4.291813 4.494396 4.141984 11.258992 35 H 7.542670 7.051192 6.639951 5.535668 11.013600 36 H 6.064798 4.910201 4.056506 2.556917 9.689380 37 H 10.036766 8.013095 8.054161 3.344692 7.737967 38 H 11.858793 9.955402 9.802874 4.102064 5.627721 39 H 13.965207 12.178876 11.884068 5.842889 3.486026 40 H 12.533821 11.280690 10.550626 4.846734 3.489227 41 H 10.109257 8.807017 8.109483 2.452351 5.647423 42 H 3.933101 3.308152 2.067124 4.951237 12.111539 43 H 4.152061 2.772489 2.082460 5.053925 12.336903 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610964 1.516145 0.000000 15 C 4.744125 4.148331 2.689486 1.559411 0.000000 16 C 5.148383 5.061388 3.900198 2.590412 1.483027 17 C 5.898667 5.761699 4.990707 3.821323 2.454547 18 C 6.479625 5.908854 5.304312 4.364641 2.818376 19 C 5.932112 4.986530 4.493242 3.867050 2.425009 20 C 4.977455 3.930429 3.169659 2.667489 1.472953 21 C 5.512548 4.808302 2.595595 1.470846 1.576710 22 C 6.628151 6.181004 3.869492 2.619200 2.688719 23 C 8.499794 8.397637 6.063993 4.791331 4.901585 24 C 8.811846 8.385931 6.018476 4.834574 4.749234 25 C 10.215348 9.658323 7.290810 6.184999 5.984881 26 C 11.294864 10.883496 8.486369 7.339916 7.198782 27 C 12.588242 12.073660 9.681878 8.584749 8.372981 28 C 12.909457 12.179312 9.844640 8.843415 8.523553 29 C 11.984574 11.104847 8.841255 7.917959 7.532618 30 C 10.620211 9.802126 7.517136 6.550545 6.205280 31 C 14.306909 13.515008 11.200004 10.235879 9.880310 32 H 1.080490 3.134472 4.463575 4.897946 5.530124 33 H 3.148471 1.079844 2.882885 4.049562 4.422094 34 H 5.199256 5.469896 4.173251 2.767723 2.221494 35 H 7.546486 6.960248 6.336214 5.359804 3.803001 36 H 5.990076 4.919449 2.755285 2.180298 2.208191 37 H 9.263034 9.314743 7.004031 5.731559 5.879563 38 H 11.217593 11.002639 8.605290 7.405458 7.369525 39 H 13.435920 13.014558 10.605644 9.483114 9.308608 40 H 12.417392 11.380496 9.210879 8.390241 7.932166 41 H 9.948691 8.986643 6.786936 5.913920 5.502129 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889205 3.185365 1.093144 2.118470 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062464 3.636592 2.647860 22 C 3.126236 4.172568 4.688769 4.610250 3.885674 23 C 4.788632 5.656900 6.389666 6.669599 6.161580 24 C 4.880499 5.632729 6.062407 6.221653 5.788347 25 C 6.132395 6.712386 6.954225 7.133691 6.846963 26 C 7.190461 7.746798 8.098711 8.398009 8.142816 27 C 8.396759 8.852433 9.070959 9.366375 9.200273 28 C 8.689677 9.057734 9.053342 9.246470 9.153805 29 C 7.843649 8.196884 8.050566 8.119745 8.027961 30 C 6.538172 6.990914 6.941540 6.986775 6.796247 31 C 10.051280 10.348520 10.260612 10.456202 10.431047 32 H 5.705338 6.392946 7.101162 6.700057 5.841416 33 H 5.500802 6.100557 5.994865 4.900436 3.901597 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387888 4.377972 3.701233 2.720765 37 H 5.620433 6.437494 7.258115 7.640158 7.172856 38 H 7.230368 7.850358 8.384997 8.760460 8.453172 39 H 9.249848 9.700200 9.989654 10.349477 10.190803 40 H 8.343200 8.616577 8.292768 8.270843 8.245861 41 H 5.999433 6.438397 6.245478 6.145781 5.942129 42 H 4.296113 5.227123 5.242666 4.226866 2.929774 43 H 4.684980 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918474 33 H 5.014579 6.460591 8.787338 8.611698 9.788214 34 H 2.965312 3.098460 4.346626 4.736676 6.078040 35 H 4.883918 5.320162 6.782430 6.368730 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480614 6.206918 7.346845 43 H 3.051760 4.063334 6.029622 6.067307 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787013 11.411516 33 H 11.074272 12.194216 12.177226 11.026470 9.779210 34 H 6.994304 8.272516 8.735492 8.028438 6.704176 35 H 8.162322 9.020981 8.932687 7.958647 6.975318 36 H 6.258313 7.315366 7.290564 6.190834 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730517 9.738331 8.632242 7.368984 43 H 8.453547 9.654827 9.879100 8.944842 7.635904 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464233 4.163290 0.000000 34 H 10.127849 5.620325 6.061178 0.000000 35 H 10.054883 8.139802 6.990157 4.186910 0.000000 36 H 8.604307 6.918886 4.896930 3.974029 5.129428 37 H 6.632312 9.730600 9.760262 5.052150 7.595450 38 H 4.580447 11.775509 11.294095 6.874545 8.503384 39 H 2.671845 14.059700 13.176114 9.046134 9.917084 40 H 2.673134 13.268595 11.201501 8.646746 8.143473 41 H 4.596565 10.791821 8.889470 6.311262 6.326832 42 H 11.039581 5.196828 2.577238 4.782187 6.219360 43 H 11.231941 4.791817 3.555704 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949236 4.294403 0.000000 41 H 4.083749 4.785587 4.287525 4.948721 2.478523 42 H 2.503741 7.484758 8.875021 10.707084 8.879308 43 H 3.185546 6.905727 8.517522 10.538155 9.360293 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985793835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000012 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000854 0.000000103 -0.000000261 2 9 0.000000388 0.000001481 -0.000000250 3 9 0.000001122 -0.000000255 0.000000326 4 8 -0.000000480 -0.000000141 -0.000000172 5 1 -0.000000530 -0.000000141 -0.000000083 6 7 0.000000480 -0.000000482 0.000000382 7 7 -0.000000287 -0.000000508 -0.000000018 8 7 0.000000241 -0.000000437 0.000000197 9 7 -0.000000159 -0.000000127 -0.000000019 10 7 -0.000000124 0.000000006 -0.000000026 11 6 0.000000014 -0.000000333 0.000000053 12 6 0.000000545 -0.000000675 0.000000179 13 6 0.000000068 -0.000000715 0.000000272 14 6 -0.000000042 -0.000000321 0.000000099 15 6 0.000000398 0.000000080 0.000000212 16 6 0.000000126 0.000000634 -0.000000149 17 6 0.000000520 0.000001064 -0.000000131 18 6 0.000001096 0.000001026 0.000000084 19 6 0.000001007 0.000000478 0.000000177 20 6 0.000000780 0.000000176 0.000000261 21 6 0.000000056 -0.000000248 0.000000043 22 6 -0.000000254 -0.000000015 -0.000000075 23 6 -0.000000892 0.000000216 -0.000000324 24 6 -0.000000516 0.000000038 -0.000000175 25 6 -0.000000435 0.000000050 -0.000000149 26 6 -0.000000789 0.000000176 -0.000000298 27 6 -0.000000731 0.000000272 -0.000000200 28 6 -0.000000297 0.000000032 -0.000000032 29 6 0.000000066 -0.000000129 0.000000144 30 6 0.000000006 -0.000000144 0.000000036 31 6 -0.000000158 -0.000000039 -0.000000216 32 1 -0.000000193 -0.000000157 -0.000000008 33 1 0.000000846 -0.000000873 0.000000497 34 1 -0.000000190 0.000000692 -0.000000241 35 1 0.000001244 0.000001181 0.000000055 36 1 0.000000310 -0.000000482 0.000000206 37 1 -0.000001231 0.000000311 -0.000000439 38 1 -0.000001157 0.000000286 -0.000000423 39 1 -0.000001005 0.000000283 -0.000000391 40 1 0.000000446 -0.000000261 0.000000180 41 1 0.000000309 -0.000000221 0.000000136 42 1 0.000000423 -0.000000845 0.000000344 43 1 -0.000000169 -0.000001035 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000036 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities 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= -2.41D-11 DEPred=-3.44D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.39191953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44214 0.55786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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-0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.099000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295346 7.292383 2 9 0 -1.137266 7.903280 3.757342 3 9 0 3.818442 9.714438 3.897108 4 8 0 3.133864 5.686787 4.876763 5 1 0 3.390449 5.429206 3.965276 6 7 0 5.357717 7.367967 0.980745 7 7 0 4.538675 5.974603 2.543788 8 7 0 5.011179 7.105350 3.122092 9 7 0 2.005101 7.550186 8.468286 10 7 0 -0.404168 9.354712 15.459124 11 6 0 4.766616 6.183698 1.261116 12 6 0 5.489169 7.921425 2.171409 13 6 0 4.924869 7.275102 4.562740 14 6 0 3.516368 7.001182 5.052423 15 6 0 2.372895 8.051386 4.906467 16 6 0 1.033182 7.531606 4.539907 17 6 0 0.076970 8.365148 4.097096 18 6 0 0.271846 9.797738 4.214304 19 6 0 1.548564 10.216217 4.189071 20 6 0 2.585766 9.405061 4.366243 21 6 0 3.014533 7.630056 6.283710 22 6 0 2.263962 6.939208 7.351954 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314164 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268644 6.512014 11.616522 27 6 0 -0.078764 7.037719 12.848039 28 6 0 0.241595 8.363919 13.153336 29 6 0 0.910824 9.151733 12.213451 30 6 0 1.253435 8.616107 10.983761 31 6 0 -0.115850 8.912706 14.429324 32 1 0 4.496770 5.456338 0.509060 33 1 0 5.909647 8.892033 2.388626 34 1 0 0.829908 6.474744 4.644884 35 1 0 -0.578254 10.415015 4.498059 36 1 0 3.615478 8.436277 6.690830 37 1 0 0.527478 4.685066 9.359733 38 1 0 0.014742 5.481127 11.398202 39 1 0 -0.597042 6.426383 13.577619 40 1 0 1.158852 10.179878 12.450673 41 1 0 1.771679 9.219627 10.249438 42 1 0 5.255217 8.280364 4.805181 43 1 0 5.586399 6.550808 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220729 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940496 4.201231 0.000000 5 H 3.741706 5.163766 4.307092 0.981322 0.000000 6 N 7.591477 7.083844 4.047279 4.790703 4.066492 7 N 5.582213 6.116274 4.041853 2.738449 1.906963 8 N 5.633754 6.232464 2.971635 2.935217 2.479352 9 N 2.563262 5.673812 5.372882 4.200643 5.166706 10 N 9.355936 11.814220 12.314222 11.745541 12.724672 11 C 6.831498 6.636559 4.507062 3.998211 3.126591 12 C 6.899408 6.813601 2.997376 4.226110 3.719374 13 C 4.677092 6.147581 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484207 2.965989 16 C 3.605583 2.336963 3.596612 2.815972 3.210451 17 C 4.713312 1.342804 3.982360 4.138369 4.429027 18 C 5.633791 2.404866 3.561727 5.052714 5.373247 19 C 5.819261 3.570679 2.342941 4.847869 5.134015 20 C 5.125005 4.060428 1.354730 3.792968 4.076238 21 C 2.870410 4.867712 3.269065 2.402090 3.218725 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063072 7.087741 4.512093 5.438744 24 C 2.544561 6.213673 6.692868 4.943295 5.918780 25 C 3.990885 7.240333 7.745848 6.397005 7.375183 26 C 4.709671 8.104253 9.079974 7.369860 8.334249 27 C 6.083392 9.192954 10.122855 8.699842 9.670897 28 C 6.771022 9.507795 10.014764 9.167002 10.146344 29 C 6.299686 8.789715 8.827935 8.412773 9.382864 30 C 4.983863 7.644913 7.616182 7.029392 7.998894 31 C 8.201207 10.768168 11.271601 10.593329 11.572606 32 H 7.345232 6.948468 5.483650 4.581206 3.629064 33 H 7.405480 7.246378 2.706475 4.916238 4.563261 34 H 3.021471 2.588092 4.470584 2.445988 2.848050 35 H 6.255873 2.677679 4.492537 6.023236 6.394744 36 H 3.736156 5.610527 3.078924 3.329037 4.064698 37 H 2.446090 6.671961 8.121902 5.281450 6.152277 38 H 4.435974 8.097943 9.415703 7.231901 8.163730 39 H 6.781259 9.945396 11.136431 9.495871 10.454262 40 H 7.123351 9.275185 8.969589 9.025113 9.977519 41 H 4.914456 7.234780 6.692247 6.572834 7.515212 42 H 5.277483 6.488759 2.223845 3.351403 3.508832 43 H 4.675120 6.978206 3.801615 2.605728 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633336 6.149486 0.000000 10 N 15.708913 14.235967 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606475 13 C 3.609248 2.432409 1.453180 4.884056 12.306689 14 C 4.483711 2.896934 2.443663 3.775375 11.367020 15 C 4.978706 3.819147 3.322578 3.615664 10.989509 16 C 5.603215 4.324029 4.244568 4.046867 11.163288 17 C 6.212270 5.294741 5.184992 4.846561 11.415184 18 C 6.498136 5.967647 5.559061 5.113905 11.273831 19 C 5.737206 5.444172 4.775526 5.062394 11.470373 20 C 4.826496 4.347786 3.566401 4.539217 11.488875 21 C 5.803502 4.364694 3.775942 2.407842 9.942343 22 C 7.095595 5.405853 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769845 24 C 9.314504 7.569922 7.250390 1.377245 6.861856 25 C 10.647105 8.982377 8.576080 2.457541 5.387463 26 C 11.821636 10.041737 9.746745 3.742255 4.826925 27 C 13.057452 11.341453 10.977529 4.877228 3.506010 28 C 13.241549 11.693428 11.178497 5.071667 2.591397 29 C 12.211894 10.805454 10.181031 4.217659 3.507820 30 C 10.884085 9.434166 8.843577 2.833514 4.829293 31 C 14.601727 13.098207 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208669 33 H 2.146982 3.227234 2.130130 7.349034 14.522957 34 H 5.892777 4.291817 4.494395 4.141987 11.258994 35 H 7.542662 7.051198 6.639950 5.535672 11.013605 36 H 6.064797 4.910203 4.056506 2.556916 9.689379 37 H 10.036762 8.013096 8.054161 3.344691 7.737968 38 H 11.858792 9.955407 9.802881 4.102065 5.627721 39 H 13.965206 12.178880 11.884073 5.842890 3.486026 40 H 12.533817 11.280688 10.550619 4.846733 3.489227 41 H 10.109252 8.807014 8.109475 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951237 12.111538 43 H 4.152063 2.772485 2.082459 5.053924 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610961 1.516145 0.000000 15 C 4.744127 4.148325 2.689486 1.559411 0.000000 16 C 5.148383 5.061380 3.900198 2.590412 1.483027 17 C 5.898667 5.761689 4.990706 3.821323 2.454547 18 C 6.479626 5.908844 5.304312 4.364641 2.818376 19 C 5.932115 4.986522 4.493242 3.867051 2.425010 20 C 4.977458 3.930423 3.169659 2.667489 1.472953 21 C 5.512548 4.808299 2.595595 1.470846 1.576710 22 C 6.628151 6.181001 3.869492 2.619200 2.688720 23 C 8.499793 8.397635 6.063994 4.791332 4.901584 24 C 8.811845 8.385929 6.018477 4.834574 4.749234 25 C 10.215348 9.658320 7.290811 6.184999 5.984882 26 C 11.294864 10.883496 8.486375 7.339918 7.198776 27 C 12.588242 12.073660 9.681884 8.584750 8.372976 28 C 12.909457 12.179309 9.844639 8.843415 8.523554 29 C 11.984573 11.104842 8.841248 7.917957 7.532624 30 C 10.620210 9.802121 7.517129 6.550543 6.205288 31 C 14.306909 13.515005 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049558 4.422084 34 H 5.199255 5.469889 4.173251 2.767723 2.221494 35 H 7.546487 6.960238 6.336214 5.359804 3.803001 36 H 5.990077 4.919447 2.755286 2.180298 2.208191 37 H 9.263032 9.314741 7.004032 5.731559 5.879562 38 H 11.217594 11.002641 8.605302 7.405461 7.369514 39 H 13.435920 13.014559 10.605652 9.483116 9.308600 40 H 12.417390 11.380489 9.210868 8.390238 7.932176 41 H 9.948690 8.986635 6.786922 5.913916 5.502144 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185368 1.093144 2.118470 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735092 4.062465 3.636593 2.647860 22 C 3.126238 4.172570 4.688771 4.610251 3.885674 23 C 4.788631 5.656898 6.389664 6.669598 6.161578 24 C 4.880500 5.632731 6.062408 6.221654 5.788346 25 C 6.132396 6.712388 6.954227 7.133692 6.846962 26 C 7.190449 7.746781 8.098693 8.397996 8.142808 27 C 8.396750 8.852420 9.070944 9.366364 9.200266 28 C 8.689679 9.057737 9.053345 9.246471 9.153804 29 C 7.843663 8.196905 8.050588 8.119760 8.027968 30 C 6.538188 6.990937 6.941564 6.986792 6.796256 31 C 10.051282 10.348524 10.260615 10.456204 10.431047 32 H 5.705340 6.392949 7.101167 6.700063 5.841422 33 H 5.500789 6.100541 5.994848 4.900420 3.901584 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701232 2.720764 37 H 5.620431 6.437493 7.258113 7.640157 7.172854 38 H 7.230345 7.850325 8.384964 8.760437 8.453157 39 H 9.249831 9.700176 9.989628 10.349459 10.190791 40 H 8.343222 8.616610 8.292803 8.270869 8.245874 41 H 5.999461 6.438438 6.245523 6.145813 5.942146 42 H 4.296113 5.227123 5.242666 4.226866 2.929774 43 H 4.684980 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918474 33 H 5.014574 6.460587 8.787335 8.611694 9.788209 34 H 2.965313 3.098462 4.346625 4.736677 6.078041 35 H 4.883919 5.320164 6.782428 6.368731 7.078872 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894734 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762175 4.151188 6.480615 6.206919 7.346845 43 H 3.051761 4.063334 6.029624 6.067307 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074271 12.194215 12.177221 11.026462 9.779202 34 H 6.994293 8.272507 8.735494 8.028450 6.704190 35 H 8.162301 9.020964 8.932691 7.958674 6.975348 36 H 6.258317 7.315368 7.290563 6.190829 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624809 9.730523 9.738330 8.632235 7.368977 43 H 8.453558 9.654836 9.879099 8.944831 7.635892 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127852 5.620326 6.061166 0.000000 35 H 10.054888 8.139807 6.990139 4.186910 0.000000 36 H 8.604306 6.918887 4.896926 3.974029 5.129429 37 H 6.632313 9.730598 9.760258 5.052148 7.595448 38 H 4.580447 11.775508 11.294098 6.874523 8.503344 39 H 2.671844 14.059699 13.176115 9.046119 9.917053 40 H 2.673134 13.268596 11.201491 8.646766 8.143519 41 H 4.596565 10.791822 8.889458 6.311286 6.326887 42 H 11.039580 5.196828 2.577239 4.782187 6.219360 43 H 11.231940 4.791814 3.555709 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500072 6.336048 4.949236 4.294403 0.000000 41 H 4.083738 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875034 10.707093 8.879296 43 H 3.185547 6.905729 8.517543 10.538171 9.360274 41 42 43 41 H 0.000000 42 H 6.531246 0.000000 43 H 6.982768 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986100189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000021 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1216 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000850 0.000000154 -0.000000243 2 9 0.000000271 0.000001441 -0.000000292 3 9 0.000000775 -0.000000292 0.000000455 4 8 -0.000000464 -0.000000124 -0.000000155 5 1 -0.000000559 -0.000000212 -0.000000112 6 7 0.000000464 -0.000000500 -0.000000026 7 7 -0.000000063 -0.000000145 0.000000101 8 7 0.000000132 -0.000000763 0.000000046 9 7 -0.000000154 -0.000000091 0.000000022 10 7 -0.000000082 -0.000000069 -0.000000225 11 6 -0.000000062 -0.000000410 0.000000194 12 6 0.000000448 -0.000000721 0.000000696 13 6 0.000000126 -0.000000693 0.000000175 14 6 0.000000045 -0.000000243 0.000000064 15 6 0.000000269 0.000000218 0.000000117 16 6 0.000000192 0.000000694 -0.000000128 17 6 0.000000656 0.000000971 -0.000000032 18 6 0.000000946 0.000000938 0.000000018 19 6 0.000001347 0.000000479 0.000000229 20 6 0.000001038 0.000000149 0.000000138 21 6 0.000000132 -0.000000248 0.000000047 22 6 -0.000000375 -0.000000086 -0.000000137 23 6 -0.000000928 0.000000229 -0.000000309 24 6 -0.000000537 0.000000009 -0.000000160 25 6 -0.000000447 0.000000079 -0.000000125 26 6 -0.000000755 0.000000184 -0.000000316 27 6 -0.000000732 0.000000191 -0.000000224 28 6 -0.000000286 -0.000000008 -0.000000099 29 6 0.000000071 -0.000000065 0.000000081 30 6 -0.000000015 -0.000000203 -0.000000011 31 6 -0.000000242 0.000000094 0.000000121 32 1 -0.000000177 -0.000000150 -0.000000050 33 1 0.000000865 -0.000000804 0.000000445 34 1 -0.000000205 0.000000699 -0.000000240 35 1 0.000001169 0.000001263 0.000000080 36 1 0.000000358 -0.000000488 0.000000224 37 1 -0.000001212 0.000000295 -0.000000444 38 1 -0.000001103 0.000000262 -0.000000397 39 1 -0.000000973 0.000000272 -0.000000359 40 1 0.000000417 -0.000000231 0.000000182 41 1 0.000000292 -0.000000198 0.000000133 42 1 0.000000403 -0.000000894 0.000000342 43 1 -0.000000194 -0.000000980 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000045 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.68D-11 DEPred=-1.10D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.83918787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64796 0.35204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.425959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295346 7.292383 2 9 0 -1.137265 7.903287 3.757340 3 9 0 3.818446 9.714437 3.897109 4 8 0 3.133861 5.686787 4.876762 5 1 0 3.390443 5.429205 3.965274 6 7 0 5.357721 7.367965 0.980746 7 7 0 4.538670 5.974603 2.543787 8 7 0 5.011179 7.105348 3.122093 9 7 0 2.005098 7.550187 8.468285 10 7 0 -0.404168 9.354711 15.459125 11 6 0 4.766614 6.183699 1.261116 12 6 0 5.489174 7.921422 2.171411 13 6 0 4.924868 7.275099 4.562741 14 6 0 3.516366 7.001181 5.052423 15 6 0 2.372896 8.051387 4.906467 16 6 0 1.033182 7.531610 4.539907 17 6 0 0.076972 8.365153 4.097094 18 6 0 0.271850 9.797743 4.214302 19 6 0 1.548568 10.216219 4.189070 20 6 0 2.585769 9.405062 4.366243 21 6 0 3.014532 7.630055 6.283710 22 6 0 2.263959 6.939208 7.351954 23 6 0 1.049627 5.495462 8.874054 24 6 0 1.314162 6.747659 9.348832 25 6 0 0.937958 7.291316 10.666854 26 6 0 0.268656 6.512010 11.616527 27 6 0 -0.078752 7.037715 12.848045 28 6 0 0.241594 8.363918 13.153337 29 6 0 0.910811 9.151737 12.213446 30 6 0 1.253423 8.616111 10.983756 31 6 0 -0.115850 8.912706 14.429325 32 1 0 4.496766 5.456340 0.509058 33 1 0 5.909655 8.892027 2.388629 34 1 0 0.829906 6.474747 4.644883 35 1 0 -0.578250 10.415021 4.498058 36 1 0 3.615479 8.436275 6.690831 37 1 0 0.527477 4.685066 9.359733 38 1 0 0.014764 5.481119 11.398211 39 1 0 -0.597020 6.426375 13.577628 40 1 0 1.158831 10.179884 12.450665 41 1 0 1.771658 9.219634 10.249430 42 1 0 5.255217 8.280360 4.805182 43 1 0 5.586397 6.550804 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940495 4.201231 0.000000 5 H 3.741705 5.163764 4.307093 0.981322 0.000000 6 N 7.591478 7.083847 4.047280 4.790705 4.066495 7 N 5.582213 6.116271 4.041851 2.738449 1.906964 8 N 5.633754 6.232464 2.971634 2.935218 2.479354 9 N 2.563262 5.673811 5.372882 4.200644 5.166706 10 N 9.355936 11.814222 12.314223 11.745541 12.724672 11 C 6.831499 6.636558 4.507060 3.998212 3.126592 12 C 6.899409 6.813603 2.997377 4.226112 3.719377 13 C 4.677091 6.147581 2.760001 2.414343 2.473611 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965989 16 C 3.605585 2.336963 3.596612 2.815971 3.210450 17 C 4.713315 1.342805 3.982360 4.138369 4.429025 18 C 5.633794 2.404867 3.561727 5.052715 5.373246 19 C 5.819263 3.570679 2.342941 4.847869 5.134014 20 C 5.125006 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696198 2.907209 3.875394 23 C 1.715764 6.063075 7.087742 4.512093 5.438743 24 C 2.544561 6.213674 6.692869 4.943295 5.918780 25 C 3.990885 7.240335 7.745849 6.397005 7.375182 26 C 4.709671 8.104264 9.079976 7.369860 8.334248 27 C 6.083392 9.192964 10.122858 8.699841 9.670896 28 C 6.771022 9.507797 10.014765 9.167002 10.146343 29 C 6.299686 8.789709 8.827935 8.412774 9.382865 30 C 4.983863 7.644906 7.616182 7.029393 7.998894 31 C 8.201207 10.768170 11.271602 10.593329 11.572606 32 H 7.345233 6.948467 5.483648 4.581206 3.629066 33 H 7.405481 7.246383 2.706479 4.916239 4.563264 34 H 3.021473 2.588092 4.470584 2.445988 2.848048 35 H 6.255876 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610528 3.078925 3.329037 4.064698 37 H 2.446090 6.671965 8.121903 5.281450 6.152276 38 H 4.435974 8.097962 9.415706 7.231899 8.163728 39 H 6.781259 9.945411 11.136434 9.495870 10.454261 40 H 7.123350 9.275174 8.969588 9.025114 9.977520 41 H 4.914456 7.234765 6.692246 6.572835 7.515213 42 H 5.277482 6.488758 2.223845 3.351403 3.508834 43 H 4.675119 6.978206 3.801615 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633335 6.149486 0.000000 10 N 15.708914 14.235967 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206055 14.606476 13 C 3.609248 2.432409 1.453180 4.884057 12.306689 14 C 4.483711 2.896933 2.443663 3.775375 11.367020 15 C 4.978708 3.819146 3.322578 3.615664 10.989509 16 C 5.603217 4.324027 4.244568 4.046866 11.163288 17 C 6.212272 5.294738 5.184992 4.846561 11.415186 18 C 6.498138 5.967645 5.559061 5.113905 11.273833 19 C 5.737207 5.444169 4.775525 5.062394 11.470375 20 C 4.826497 4.347783 3.566400 4.539217 11.488876 21 C 5.803503 4.364693 3.775942 2.407843 9.942343 22 C 7.095596 5.405853 5.046439 1.298653 8.870162 23 C 9.185328 7.243983 7.167335 2.302057 7.769844 24 C 9.314505 7.569921 7.250390 1.377245 6.861855 25 C 10.647106 8.982377 8.576080 2.457541 5.387463 26 C 11.821636 10.041736 9.746743 3.742255 4.826925 27 C 13.057453 11.341452 10.977528 4.877228 3.506010 28 C 13.241550 11.693427 11.178497 5.071667 2.591397 29 C 12.211896 10.805455 10.181033 4.217660 3.507820 30 C 10.884087 9.434166 8.843579 2.833514 4.829292 31 C 14.601728 13.098207 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349036 14.522958 34 H 5.892779 4.291816 4.494395 4.141986 11.258994 35 H 7.542664 7.051195 6.639950 5.535672 11.013608 36 H 6.064797 4.910202 4.056506 2.556917 9.689379 37 H 10.036764 8.013096 8.054161 3.344692 7.737967 38 H 11.858792 9.955405 9.802878 4.102065 5.627721 39 H 13.965206 12.178878 11.884071 5.842890 3.486026 40 H 12.533819 11.280689 10.550622 4.846733 3.489227 41 H 10.109254 8.807015 8.109478 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951237 12.111538 43 H 4.152062 2.772486 2.082459 5.053925 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610961 1.516145 0.000000 15 C 4.744127 4.148327 2.689486 1.559411 0.000000 16 C 5.148383 5.061382 3.900198 2.590412 1.483027 17 C 5.898666 5.761691 4.990706 3.821323 2.454547 18 C 6.479625 5.908846 5.304312 4.364641 2.818376 19 C 5.932113 4.986524 4.493242 3.867051 2.425010 20 C 4.977457 3.930424 3.169659 2.667489 1.472953 21 C 5.512548 4.808300 2.595595 1.470846 1.576710 22 C 6.628151 6.181002 3.869492 2.619200 2.688720 23 C 8.499793 8.397636 6.063994 4.791332 4.901585 24 C 8.811846 8.385930 6.018476 4.834574 4.749234 25 C 10.215348 9.658321 7.290810 6.184999 5.984882 26 C 11.294864 10.883496 8.486373 7.339917 7.198779 27 C 12.588242 12.073659 9.681881 8.584750 8.372978 28 C 12.909457 12.179310 9.844639 8.843415 8.523554 29 C 11.984573 11.104844 8.841251 7.917958 7.532622 30 C 10.620210 9.802123 7.517131 6.550544 6.205285 31 C 14.306909 13.515006 11.200003 10.235878 9.880310 32 H 1.080490 3.134472 4.463574 4.897946 5.530127 33 H 3.148471 1.079844 2.882885 4.049559 4.422087 34 H 5.199256 5.469891 4.173251 2.767723 2.221494 35 H 7.546486 6.960241 6.336213 5.359804 3.803001 36 H 5.990076 4.919447 2.755285 2.180298 2.208191 37 H 9.263033 9.314742 7.004031 5.731559 5.879563 38 H 11.217593 11.002640 8.605297 7.405460 7.369519 39 H 13.435920 13.014558 10.605649 9.483116 9.308604 40 H 12.417391 11.380491 9.210872 8.390239 7.932173 41 H 9.948691 8.986638 6.786927 5.913917 5.502139 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889204 3.185367 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885674 23 C 4.788633 5.656901 6.389667 6.669600 6.161579 24 C 4.880501 5.632732 6.062410 6.221655 5.788347 25 C 6.132397 6.712389 6.954229 7.133694 6.846963 26 C 7.190455 7.746790 8.098703 8.398004 8.142812 27 C 8.396755 8.852428 9.070953 9.366371 9.200270 28 C 8.689679 9.057739 9.053348 9.246474 9.153805 29 C 7.843660 8.196900 8.050583 8.119758 8.027967 30 C 6.538183 6.990932 6.941559 6.986788 6.796254 31 C 10.051283 10.348525 10.260618 10.456206 10.431048 32 H 5.705339 6.392948 7.101164 6.700061 5.841420 33 H 5.500793 6.100545 5.994853 4.900424 3.901587 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701234 2.720764 37 H 5.620434 6.437496 7.258117 7.640160 7.172856 38 H 7.230355 7.850340 8.384980 8.760448 8.453163 39 H 9.249839 9.700188 9.989641 10.349468 10.190797 40 H 8.343215 8.616601 8.292794 8.270862 8.245870 41 H 5.999452 6.438426 6.245510 6.145804 5.942141 42 H 4.296112 5.227122 5.242665 4.226865 2.929774 43 H 4.684980 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047511 9.483569 10.918474 33 H 5.014575 6.460588 8.787335 8.611695 9.788210 34 H 2.965312 3.098461 4.346627 4.736678 6.078042 35 H 4.883919 5.320164 6.782432 6.368734 7.078875 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480614 6.206919 7.346845 43 H 3.051761 4.063334 6.029623 6.067307 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787014 11.411517 33 H 11.074270 12.194215 12.177222 11.026464 9.779204 34 H 6.994298 8.272512 8.735494 8.028447 6.704186 35 H 8.162313 9.020974 8.932694 7.958669 6.975341 36 H 6.258315 7.315367 7.290564 6.190831 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624806 9.730520 9.738330 8.632238 7.368979 43 H 8.453553 9.654832 9.879099 8.944835 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464230 4.163290 0.000000 34 H 10.127852 5.620326 6.061169 0.000000 35 H 10.054891 8.139805 6.990144 4.186910 0.000000 36 H 8.604306 6.918887 4.896927 3.974029 5.129430 37 H 6.632312 9.730599 9.760259 5.052151 7.595452 38 H 4.580447 11.775509 11.294096 6.874532 8.503363 39 H 2.671844 14.059700 13.176114 9.046126 9.917069 40 H 2.673134 13.268596 11.201494 8.646760 8.143506 41 H 4.596565 10.791822 8.889462 6.311278 6.326871 42 H 11.039580 5.196828 2.577238 4.782187 6.219360 43 H 11.231940 4.791815 3.555707 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622502 2.247659 0.000000 39 H 8.319425 4.699712 2.453089 0.000000 40 H 6.500075 6.336047 4.949236 4.294402 0.000000 41 H 4.083742 4.785588 4.287524 4.948721 2.478523 42 H 2.503741 7.484758 8.875028 10.707089 8.879300 43 H 3.185546 6.905727 8.517535 10.538164 9.360281 41 42 43 41 H 0.000000 42 H 6.531251 0.000000 43 H 6.982776 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985247663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000009 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2299 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000851 0.000000139 -0.000000306 2 9 0.000000403 0.000001496 -0.000000254 3 9 0.000001037 -0.000000252 0.000000376 4 8 -0.000000505 -0.000000118 -0.000000076 5 1 -0.000000479 -0.000000087 -0.000000123 6 7 0.000000385 -0.000000489 0.000000251 7 7 -0.000000117 -0.000000455 0.000000044 8 7 0.000000131 -0.000000640 0.000000209 9 7 -0.000000138 -0.000000123 -0.000000024 10 7 -0.000000121 -0.000000012 -0.000000100 11 6 0.000000020 -0.000000278 0.000000089 12 6 0.000000531 -0.000000649 0.000000290 13 6 0.000000104 -0.000000743 0.000000223 14 6 -0.000000022 -0.000000317 0.000000036 15 6 0.000000320 0.000000120 0.000000052 16 6 0.000000199 0.000000640 -0.000000100 17 6 0.000000506 0.000001077 -0.000000111 18 6 0.000000999 0.000000892 0.000000092 19 6 0.000001140 0.000000538 0.000000219 20 6 0.000000863 0.000000102 0.000000211 21 6 0.000000035 -0.000000239 0.000000082 22 6 -0.000000228 -0.000000098 -0.000000028 23 6 -0.000000916 0.000000177 -0.000000313 24 6 -0.000000504 0.000000072 -0.000000163 25 6 -0.000000434 0.000000032 -0.000000134 26 6 -0.000000802 0.000000182 -0.000000306 27 6 -0.000000750 0.000000074 -0.000000305 28 6 -0.000000253 0.000000005 -0.000000142 29 6 0.000000148 -0.000000082 -0.000000019 30 6 0.000000019 -0.000000119 0.000000016 31 6 -0.000000249 0.000000100 0.000000149 32 1 -0.000000179 -0.000000146 -0.000000008 33 1 0.000000838 -0.000000830 0.000000456 34 1 -0.000000195 0.000000707 -0.000000227 35 1 0.000001214 0.000001217 0.000000045 36 1 0.000000313 -0.000000483 0.000000215 37 1 -0.000001244 0.000000318 -0.000000450 38 1 -0.000001159 0.000000299 -0.000000413 39 1 -0.000001034 0.000000279 -0.000000354 40 1 0.000000450 -0.000000215 0.000000209 41 1 0.000000303 -0.000000220 0.000000156 42 1 0.000000429 -0.000000863 0.000000345 43 1 -0.000000204 -0.000001008 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000485 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 0.000000045 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities 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= -4.55D-13 DEPred=-3.43D-12 R= 1.33D-01 Trust test= 1.33D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.19743325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31173 0.68827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.246512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295346 7.292384 2 9 0 -1.137263 7.903284 3.757341 3 9 0 3.818447 9.714439 3.897114 4 8 0 3.133864 5.686787 4.876762 5 1 0 3.390449 5.429204 3.965276 6 7 0 5.357708 7.367968 0.980743 7 7 0 4.538677 5.974599 2.543788 8 7 0 5.011179 7.105348 3.122091 9 7 0 2.005102 7.550186 8.468287 10 7 0 -0.404173 9.354713 15.459122 11 6 0 4.766613 6.183696 1.261116 12 6 0 5.489161 7.921427 2.171407 13 6 0 4.924870 7.275100 4.562740 14 6 0 3.516369 7.001181 5.052423 15 6 0 2.372897 8.051387 4.906469 16 6 0 1.033184 7.531608 4.539908 17 6 0 0.076973 8.365151 4.097095 18 6 0 0.271850 9.797741 4.214304 19 6 0 1.548568 10.216219 4.189072 20 6 0 2.585769 9.405062 4.366246 21 6 0 3.014535 7.630055 6.283711 22 6 0 2.263962 6.939207 7.351955 23 6 0 1.049629 5.495462 8.874054 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937960 7.291315 10.666855 26 6 0 0.268648 6.512012 11.616524 27 6 0 -0.078761 7.037718 12.848041 28 6 0 0.241593 8.363919 13.153336 29 6 0 0.910819 9.151734 12.213449 30 6 0 1.253432 8.616108 10.983759 31 6 0 -0.115854 8.912707 14.429323 32 1 0 4.496769 5.456335 0.509060 33 1 0 5.909635 8.892036 2.388623 34 1 0 0.829909 6.474746 4.644885 35 1 0 -0.578250 10.415018 4.498058 36 1 0 3.615481 8.436275 6.690831 37 1 0 0.527478 4.685066 9.359733 38 1 0 0.014750 5.481124 11.398205 39 1 0 -0.597037 6.426380 13.577621 40 1 0 1.158844 10.179880 12.450670 41 1 0 1.771673 9.219628 10.249436 42 1 0 5.255219 8.280362 4.805181 43 1 0 5.586400 6.550806 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163767 4.307095 0.981322 0.000000 6 N 7.591474 7.083834 4.047280 4.790701 4.066491 7 N 5.582214 6.116276 4.041859 2.738449 1.906964 8 N 5.633754 6.232462 2.971637 2.935217 2.479352 9 N 2.563262 5.673812 5.372879 4.200644 5.166706 10 N 9.355936 11.814218 12.314218 11.745541 12.724672 11 C 6.831497 6.636556 4.507067 3.998210 3.126590 12 C 6.899406 6.813591 2.997373 4.226108 3.719373 13 C 4.677092 6.147580 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605584 2.336963 3.596613 2.815971 3.210452 17 C 4.713313 1.342805 3.982361 4.138369 4.429027 18 C 5.633793 2.404866 3.561727 5.052714 5.373248 19 C 5.819262 3.570679 2.342941 4.847870 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213674 6.692865 4.943295 5.918780 25 C 3.990885 7.240334 7.745845 6.397005 7.375183 26 C 4.709671 8.104257 9.079972 7.369860 8.334249 27 C 6.083392 9.192957 10.122853 8.699842 9.670897 28 C 6.771022 9.507794 10.014760 9.167003 10.146344 29 C 6.299686 8.789712 8.827930 8.412773 9.382865 30 C 4.983863 7.644911 7.616178 7.029392 7.998894 31 C 8.201207 10.768166 11.271597 10.593330 11.572607 32 H 7.345232 6.948467 5.483656 4.581205 3.629064 33 H 7.405477 7.246364 2.706467 4.916235 4.563260 34 H 3.021471 2.588092 4.470585 2.445987 2.848050 35 H 6.255875 2.677679 4.492537 6.023237 6.394746 36 H 3.736156 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097950 9.415701 7.231900 8.163729 39 H 6.781259 9.945400 11.136428 9.495871 10.454261 40 H 7.123351 9.275180 8.969584 9.025113 9.977519 41 H 4.914456 7.234775 6.692242 6.572834 7.515212 42 H 5.277484 6.488758 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149486 0.000000 10 N 15.708912 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884057 12.306691 14 C 4.483709 2.896935 2.443663 3.775375 11.367020 15 C 4.978702 3.819150 3.322577 3.615664 10.989508 16 C 5.603208 4.324032 4.244566 4.046866 11.163286 17 C 6.212261 5.294743 5.184990 4.846562 11.415182 18 C 6.498128 5.967650 5.559059 5.113906 11.273829 19 C 5.737199 5.444176 4.775525 5.062394 11.470372 20 C 4.826492 4.347790 3.566401 4.539216 11.488873 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314502 7.569923 7.250390 1.377245 6.861856 25 C 10.647103 8.982378 8.576080 2.457541 5.387463 26 C 11.821634 10.041737 9.746744 3.742255 4.826925 27 C 13.057450 11.341454 10.977529 4.877228 3.506010 28 C 13.241547 11.693429 11.178498 5.071668 2.591397 29 C 12.211893 10.805456 10.181033 4.217660 3.507820 30 C 10.884083 9.434168 8.843578 2.833514 4.829293 31 C 14.601726 13.098208 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349031 14.522954 34 H 5.892770 4.291820 4.494394 4.141986 11.258992 35 H 7.542653 7.051201 6.639948 5.535674 11.013604 36 H 6.064796 4.910204 4.056506 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344691 7.737967 38 H 11.858790 9.955407 9.802880 4.102065 5.627721 39 H 13.965203 12.178881 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489228 41 H 10.109251 8.807016 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111541 43 H 4.152064 2.772482 2.082459 5.053926 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148320 2.689486 1.559411 0.000000 16 C 5.148382 5.061372 3.900197 2.590412 1.483027 17 C 5.898665 5.761679 4.990705 3.821323 2.454547 18 C 6.479624 5.908834 5.304312 4.364641 2.818376 19 C 5.932114 4.986514 4.493242 3.867051 2.425010 20 C 4.977460 3.930417 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688720 23 C 8.499792 8.397633 6.063995 4.791332 4.901584 24 C 8.811845 8.385927 6.018478 4.834574 4.749234 25 C 10.215347 9.658318 7.290812 6.184999 5.984881 26 C 11.294864 10.883494 8.486376 7.339918 7.198776 27 C 12.588241 12.073658 9.681884 8.584751 8.372976 28 C 12.909456 12.179308 9.844641 8.843415 8.523553 29 C 11.984573 11.104841 8.841251 7.917958 7.532622 30 C 10.620210 9.802119 7.517131 6.550543 6.205286 31 C 14.306909 13.515004 11.200005 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049554 4.422075 34 H 5.199254 5.469882 4.173250 2.767723 2.221494 35 H 7.546485 6.960229 6.336213 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314739 7.004033 5.731560 5.879562 38 H 11.217592 11.002639 8.605301 7.405461 7.369515 39 H 13.435919 13.014557 10.605653 9.483117 9.308600 40 H 12.417391 11.380488 9.210871 8.390238 7.932174 41 H 9.948690 8.986634 6.786925 5.913916 5.502141 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126238 4.172571 4.688772 4.610252 3.885673 23 C 4.788631 5.656899 6.389665 6.669599 6.161578 24 C 4.880500 5.632732 6.062409 6.221655 5.788345 25 C 6.132396 6.712388 6.954228 7.133693 6.846961 26 C 7.190451 7.746784 8.098697 8.397999 8.142808 27 C 8.396750 8.852422 9.070947 9.366366 9.200265 28 C 8.689677 9.057736 9.053345 9.246471 9.153802 29 C 7.843660 8.196902 8.050586 8.119758 8.027965 30 C 6.538185 6.990935 6.941562 6.986790 6.796253 31 C 10.051281 10.348523 10.260615 10.456203 10.431045 32 H 5.705340 6.392949 7.101167 6.700065 5.841425 33 H 5.500779 6.100527 5.994834 4.900406 3.901573 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640158 7.172854 38 H 7.230348 7.850330 8.384970 8.760441 8.453158 39 H 9.249833 9.700180 9.989632 10.349461 10.190792 40 H 8.343218 8.616606 8.292799 8.270865 8.245870 41 H 5.999457 6.438434 6.245519 6.145810 5.942143 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047509 9.483568 10.918473 33 H 5.014570 6.460583 8.787331 8.611691 9.788206 34 H 2.965312 3.098461 4.346625 4.736677 6.078041 35 H 4.883920 5.320165 6.782431 6.368734 7.078874 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206920 7.346847 43 H 3.051761 4.063335 6.029625 6.067309 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074267 12.194212 12.177219 11.026460 9.779199 34 H 6.994294 8.272508 8.735492 8.028448 6.704187 35 H 8.162306 9.020968 8.932692 7.958673 6.975346 36 H 6.258316 7.315368 7.290564 6.190831 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730524 9.738332 8.632238 7.368979 43 H 8.453559 9.654838 9.879102 8.944836 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127850 5.620326 6.061157 0.000000 35 H 10.054888 8.139807 6.990125 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974029 5.129431 37 H 6.632313 9.730597 9.760255 5.052149 7.595451 38 H 4.580447 11.775508 11.294094 6.874525 8.503352 39 H 2.671845 14.059699 13.176111 9.046120 9.917058 40 H 2.673134 13.268597 11.201489 8.646762 8.143514 41 H 4.596565 10.791823 8.889456 6.311283 6.326883 42 H 11.039583 5.196828 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555713 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083740 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875033 10.707093 8.879300 43 H 3.185547 6.905730 8.517542 10.538172 9.360280 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982773 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986976369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000005 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1224 349. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000156 -0.000000289 2 9 0.000000370 0.000001487 -0.000000264 3 9 0.000001005 -0.000000256 0.000000354 4 8 -0.000000483 -0.000000116 -0.000000063 5 1 -0.000000504 -0.000000119 -0.000000157 6 7 0.000000492 -0.000000551 0.000000265 7 7 -0.000000269 -0.000000376 0.000000059 8 7 0.000000144 -0.000000674 0.000000136 9 7 -0.000000149 -0.000000104 -0.000000053 10 7 -0.000000118 0.000000007 -0.000000041 11 6 0.000000012 -0.000000262 0.000000058 12 6 0.000000571 -0.000000632 0.000000337 13 6 0.000000087 -0.000000715 0.000000260 14 6 -0.000000044 -0.000000329 0.000000092 15 6 0.000000309 0.000000112 0.000000129 16 6 0.000000191 0.000000627 -0.000000109 17 6 0.000000562 0.000001059 -0.000000105 18 6 0.000001002 0.000000987 0.000000068 19 6 0.000001050 0.000000458 0.000000241 20 6 0.000000949 0.000000145 0.000000199 21 6 0.000000090 -0.000000208 0.000000055 22 6 -0.000000292 -0.000000090 -0.000000071 23 6 -0.000000923 0.000000164 -0.000000296 24 6 -0.000000508 0.000000049 -0.000000179 25 6 -0.000000451 0.000000040 -0.000000138 26 6 -0.000000791 0.000000165 -0.000000232 27 6 -0.000000678 0.000000191 -0.000000257 28 6 -0.000000265 0.000000042 -0.000000084 29 6 0.000000036 -0.000000149 0.000000071 30 6 -0.000000023 -0.000000062 0.000000036 31 6 -0.000000189 -0.000000014 -0.000000115 32 1 -0.000000189 -0.000000141 -0.000000008 33 1 0.000000869 -0.000000863 0.000000447 34 1 -0.000000194 0.000000714 -0.000000233 35 1 0.000001228 0.000001209 0.000000047 36 1 0.000000322 -0.000000503 0.000000218 37 1 -0.000001230 0.000000310 -0.000000444 38 1 -0.000001109 0.000000274 -0.000000402 39 1 -0.000000970 0.000000265 -0.000000360 40 1 0.000000412 -0.000000228 0.000000172 41 1 0.000000267 -0.000000206 0.000000130 42 1 0.000000436 -0.000000863 0.000000339 43 1 -0.000000198 -0.000001003 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000040 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities 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= -4.55D-12 DEPred=-8.25D-12 R= 5.51D-01 Trust test= 5.51D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.15708619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51997 0.48003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.165489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295346 7.292383 2 9 0 -1.137264 7.903284 3.757341 3 9 0 3.818446 9.714438 3.897111 4 8 0 3.133863 5.686786 4.876762 5 1 0 3.390446 5.429205 3.965275 6 7 0 5.357715 7.367967 0.980744 7 7 0 4.538673 5.974602 2.543787 8 7 0 5.011179 7.105348 3.122092 9 7 0 2.005100 7.550186 8.468286 10 7 0 -0.404170 9.354713 15.459123 11 6 0 4.766613 6.183699 1.261116 12 6 0 5.489168 7.921424 2.171409 13 6 0 4.924869 7.275099 4.562740 14 6 0 3.516368 7.001181 5.052423 15 6 0 2.372897 8.051387 4.906468 16 6 0 1.033183 7.531608 4.539908 17 6 0 0.076972 8.365151 4.097096 18 6 0 0.271849 9.797741 4.214304 19 6 0 1.548567 10.216219 4.189072 20 6 0 2.585769 9.405061 4.366245 21 6 0 3.014534 7.630055 6.283710 22 6 0 2.263961 6.939207 7.351954 23 6 0 1.049628 5.495462 8.874054 24 6 0 1.314163 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268651 6.512011 11.616525 27 6 0 -0.078757 7.037717 12.848042 28 6 0 0.241593 8.363919 13.153336 29 6 0 0.910816 9.151736 12.213447 30 6 0 1.253428 8.616109 10.983757 31 6 0 -0.115852 8.912707 14.429323 32 1 0 4.496767 5.456339 0.509058 33 1 0 5.909646 8.892032 2.388626 34 1 0 0.829908 6.474746 4.644884 35 1 0 -0.578250 10.415018 4.498060 36 1 0 3.615481 8.436275 6.690831 37 1 0 0.527477 4.685066 9.359733 38 1 0 0.014756 5.481122 11.398208 39 1 0 -0.597030 6.426379 13.577624 40 1 0 1.158839 10.179882 12.450667 41 1 0 1.771667 9.219631 10.249433 42 1 0 5.255218 8.280361 4.805182 43 1 0 5.586399 6.550805 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163765 4.307094 0.981322 0.000000 6 N 7.591477 7.083841 4.047280 4.790704 4.066493 7 N 5.582214 6.116273 4.041855 2.738449 1.906964 8 N 5.633754 6.232463 2.971636 2.935218 2.479353 9 N 2.563262 5.673811 5.372881 4.200644 5.166706 10 N 9.355936 11.814219 12.314220 11.745541 12.724672 11 C 6.831499 6.636557 4.507063 3.998212 3.126592 12 C 6.899408 6.813598 2.997376 4.226110 3.719375 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484208 2.965989 16 C 3.605584 2.336963 3.596612 2.815971 3.210451 17 C 4.713313 1.342805 3.982360 4.138369 4.429026 18 C 5.633792 2.404866 3.561727 5.052714 5.373246 19 C 5.819262 3.570679 2.342941 4.847869 5.134015 20 C 5.125005 4.060428 1.354729 3.792968 4.076239 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063073 7.087741 4.512093 5.438744 24 C 2.544561 6.213673 6.692867 4.943295 5.918780 25 C 3.990885 7.240333 7.745847 6.397005 7.375183 26 C 4.709671 8.104259 9.079974 7.369860 8.334249 27 C 6.083392 9.192959 10.122855 8.699842 9.670897 28 C 6.771022 9.507794 10.014762 9.167002 10.146344 29 C 6.299686 8.789709 8.827932 8.412774 9.382865 30 C 4.983863 7.644908 7.616180 7.029393 7.998894 31 C 8.201207 10.768167 11.271600 10.593330 11.572607 32 H 7.345233 6.948466 5.483651 4.581206 3.629065 33 H 7.405480 7.246375 2.706474 4.916237 4.563262 34 H 3.021472 2.588092 4.470584 2.445988 2.848049 35 H 6.255874 2.677680 4.492537 6.023237 6.394744 36 H 3.736156 5.610528 3.078923 3.329037 4.064698 37 H 2.446090 6.671962 8.121902 5.281450 6.152277 38 H 4.435974 8.097954 9.415703 7.231900 8.163729 39 H 6.781259 9.945404 11.136431 9.495870 10.454261 40 H 7.123350 9.275177 8.969586 9.025113 9.977519 41 H 4.914456 7.234770 6.692244 6.572835 7.515212 42 H 5.277483 6.488758 2.223844 3.351403 3.508833 43 H 4.675121 6.978206 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633336 6.149486 0.000000 10 N 15.708913 14.235968 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606475 13 C 3.609248 2.432409 1.453180 4.884057 12.306690 14 C 4.483710 2.896934 2.443663 3.775375 11.367020 15 C 4.978706 3.819147 3.322578 3.615663 10.989508 16 C 5.603213 4.324029 4.244567 4.046866 11.163287 17 C 6.212267 5.294740 5.184991 4.846561 11.415183 18 C 6.498134 5.967647 5.559061 5.113905 11.273829 19 C 5.737204 5.444172 4.775525 5.062393 11.470372 20 C 4.826495 4.347786 3.566400 4.539216 11.488874 21 C 5.803502 4.364694 3.775942 2.407843 9.942343 22 C 7.095595 5.405854 5.046439 1.298653 8.870162 23 C 9.185327 7.243984 7.167335 2.302057 7.769845 24 C 9.314504 7.569922 7.250391 1.377245 6.861856 25 C 10.647105 8.982378 8.576080 2.457541 5.387463 26 C 11.821635 10.041737 9.746744 3.742255 4.826925 27 C 13.057452 11.341453 10.977529 4.877228 3.506010 28 C 13.241548 11.693428 11.178498 5.071667 2.591397 29 C 12.211894 10.805455 10.181033 4.217660 3.507820 30 C 10.884085 9.434167 8.843579 2.833514 4.829293 31 C 14.601727 13.098208 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349033 14.522956 34 H 5.892775 4.291817 4.494394 4.141986 11.258993 35 H 7.542659 7.051198 6.639949 5.535672 11.013604 36 H 6.064796 4.910203 4.056506 2.556917 9.689379 37 H 10.036762 8.013097 8.054161 3.344692 7.737967 38 H 11.858791 9.955407 9.802880 4.102065 5.627721 39 H 13.965205 12.178880 11.884072 5.842890 3.486026 40 H 12.533817 11.280689 10.550621 4.846733 3.489227 41 H 10.109252 8.807015 8.109477 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111539 43 H 4.152063 2.772484 2.082459 5.053926 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744126 4.148324 2.689486 1.559411 0.000000 16 C 5.148382 5.061378 3.900197 2.590412 1.483027 17 C 5.898665 5.761686 4.990706 3.821323 2.454547 18 C 6.479624 5.908841 5.304312 4.364641 2.818376 19 C 5.932113 4.986520 4.493242 3.867051 2.425010 20 C 4.977458 3.930421 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628151 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397635 6.063995 4.791332 4.901585 24 C 8.811845 8.385928 6.018477 4.834574 4.749234 25 C 10.215348 9.658319 7.290811 6.184999 5.984881 26 C 11.294864 10.883495 8.486375 7.339917 7.198777 27 C 12.588242 12.073659 9.681883 8.584750 8.372976 28 C 12.909457 12.179309 9.844640 8.843415 8.523553 29 C 11.984573 11.104842 8.841250 7.917958 7.532622 30 C 10.620210 9.802121 7.517131 6.550543 6.205285 31 C 14.306909 13.515005 11.200004 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199254 5.469887 4.173250 2.767723 2.221494 35 H 7.546485 6.960236 6.336214 5.359805 3.803001 36 H 5.990077 4.919447 2.755286 2.180298 2.208191 37 H 9.263033 9.314741 7.004032 5.731560 5.879562 38 H 11.217593 11.002640 8.605300 7.405461 7.369516 39 H 13.435920 13.014558 10.605651 9.483116 9.308601 40 H 12.417391 11.380489 9.210871 8.390239 7.932173 41 H 9.948690 8.986636 6.786926 5.913917 5.502140 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656899 6.389665 6.669598 6.161578 24 C 4.880500 5.632731 6.062408 6.221654 5.788346 25 C 6.132396 6.712388 6.954227 7.133692 6.846961 26 C 7.190452 7.746786 8.098698 8.397999 8.142809 27 C 8.396752 8.852423 9.070948 9.366367 9.200267 28 C 8.689678 9.057737 9.053345 9.246471 9.153803 29 C 7.843660 8.196900 8.050583 8.119757 8.027965 30 C 6.538184 6.990932 6.941559 6.986788 6.796253 31 C 10.051281 10.348523 10.260615 10.456203 10.431046 32 H 5.705339 6.392948 7.101165 6.700062 5.841422 33 H 5.500787 6.100537 5.994845 4.900417 3.901581 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720764 37 H 5.620432 6.437494 7.258115 7.640158 7.172855 38 H 7.230351 7.850333 8.384973 8.760443 8.453160 39 H 9.249835 9.700182 9.989634 10.349463 10.190793 40 H 8.343217 8.616603 8.292796 8.270862 8.245870 41 H 5.999455 6.438430 6.245513 6.145806 5.942142 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047511 9.483568 10.918474 33 H 5.014573 6.460586 8.787334 8.611693 9.788208 34 H 2.965313 3.098461 4.346625 4.736677 6.078041 35 H 4.883919 5.320164 6.782430 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870752 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151188 6.480615 6.206919 7.346846 43 H 3.051761 4.063335 6.029625 6.067309 7.332098 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787014 11.411517 33 H 11.074269 12.194213 12.177220 11.026462 9.779202 34 H 6.994296 8.272510 8.735493 8.028447 6.704187 35 H 8.162307 9.020968 8.932691 7.958669 6.975342 36 H 6.258316 7.315368 7.290564 6.190831 4.903147 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730522 9.738331 8.632238 7.368979 43 H 8.453557 9.654836 9.879101 8.944835 7.635896 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127851 5.620325 6.061164 0.000000 35 H 10.054887 8.139805 6.990136 4.186910 0.000000 36 H 8.604306 6.918887 4.896925 3.974029 5.129430 37 H 6.632313 9.730599 9.760258 5.052150 7.595450 38 H 4.580447 11.775509 11.294095 6.874528 8.503354 39 H 2.671845 14.059700 13.176113 9.046123 9.917061 40 H 2.673134 13.268596 11.201491 8.646761 8.143509 41 H 4.596565 10.791822 8.889459 6.311281 6.326876 42 H 11.039581 5.196828 2.577238 4.782187 6.219360 43 H 11.231942 4.791814 3.555709 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622503 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083741 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875031 10.707091 8.879299 43 H 3.185547 6.905730 8.517540 10.538169 9.360280 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.982774 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986325488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3287 2684. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000835 0.000000157 -0.000000279 2 9 0.000000374 0.000001480 -0.000000262 3 9 0.000001029 -0.000000256 0.000000379 4 8 -0.000000477 -0.000000113 -0.000000127 5 1 -0.000000506 -0.000000141 -0.000000111 6 7 0.000000362 -0.000000445 0.000000269 7 7 -0.000000059 -0.000000448 0.000000047 8 7 0.000000177 -0.000000576 0.000000184 9 7 -0.000000123 -0.000000094 -0.000000055 10 7 -0.000000174 0.000000050 0.000000051 11 6 0.000000007 -0.000000354 0.000000084 12 6 0.000000487 -0.000000645 0.000000314 13 6 0.000000100 -0.000000716 0.000000228 14 6 -0.000000068 -0.000000299 0.000000096 15 6 0.000000333 0.000000151 0.000000044 16 6 0.000000204 0.000000639 -0.000000093 17 6 0.000000529 0.000001054 -0.000000094 18 6 0.000001006 0.000000917 0.000000053 19 6 0.000001170 0.000000540 0.000000208 20 6 0.000000832 0.000000080 0.000000259 21 6 0.000000087 -0.000000240 0.000000065 22 6 -0.000000272 -0.000000086 -0.000000077 23 6 -0.000000918 0.000000160 -0.000000333 24 6 -0.000000510 0.000000024 -0.000000157 25 6 -0.000000425 0.000000041 -0.000000133 26 6 -0.000000835 0.000000165 -0.000000215 27 6 -0.000000696 0.000000353 -0.000000203 28 6 -0.000000306 0.000000060 0.000000002 29 6 0.000000007 -0.000000212 0.000000198 30 6 0.000000021 -0.000000053 0.000000081 31 6 -0.000000078 -0.000000144 -0.000000428 32 1 -0.000000180 -0.000000159 -0.000000021 33 1 0.000000820 -0.000000844 0.000000461 34 1 -0.000000194 0.000000719 -0.000000233 35 1 0.000001210 0.000001213 0.000000050 36 1 0.000000312 -0.000000494 0.000000214 37 1 -0.000001242 0.000000317 -0.000000442 38 1 -0.000001143 0.000000277 -0.000000426 39 1 -0.000000989 0.000000282 -0.000000410 40 1 0.000000434 -0.000000263 0.000000158 41 1 0.000000298 -0.000000217 0.000000126 42 1 0.000000428 -0.000000871 0.000000341 43 1 -0.000000201 -0.000001010 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000050 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.96D-11 DEPred=-4.17D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.73057412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57410 0.42590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.174625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295345 7.292384 2 9 0 -1.137260 7.903288 3.757340 3 9 0 3.818451 9.714440 3.897120 4 8 0 3.133863 5.686786 4.876762 5 1 0 3.390449 5.429203 3.965276 6 7 0 5.357701 7.367969 0.980742 7 7 0 4.538679 5.974596 2.543788 8 7 0 5.011178 7.105347 3.122091 9 7 0 2.005103 7.550185 8.468287 10 7 0 -0.404177 9.354714 15.459120 11 6 0 4.766611 6.183695 1.261116 12 6 0 5.489155 7.921427 2.171406 13 6 0 4.924871 7.275098 4.562739 14 6 0 3.516370 7.001180 5.052424 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033186 7.531610 4.539909 17 6 0 0.076976 8.365154 4.097095 18 6 0 0.271854 9.797744 4.214304 19 6 0 1.548572 10.216221 4.189074 20 6 0 2.585772 9.405063 4.366249 21 6 0 3.014537 7.630054 6.283711 22 6 0 2.263964 6.939206 7.351955 23 6 0 1.049629 5.495461 8.874054 24 6 0 1.314165 6.747658 9.348833 25 6 0 0.937960 7.291315 10.666855 26 6 0 0.268653 6.512010 11.616526 27 6 0 -0.078757 7.037716 12.848042 28 6 0 0.241591 8.363919 13.153335 29 6 0 0.910812 9.151736 12.213446 30 6 0 1.253426 8.616109 10.983757 31 6 0 -0.115856 8.912708 14.429321 32 1 0 4.496767 5.456333 0.509060 33 1 0 5.909625 8.892038 2.388621 34 1 0 0.829910 6.474748 4.644885 35 1 0 -0.578246 10.415021 4.498057 36 1 0 3.615484 8.436273 6.690833 37 1 0 0.527477 4.685066 9.359732 38 1 0 0.014760 5.481120 11.398209 39 1 0 -0.597029 6.426378 13.577624 40 1 0 1.158833 10.179883 12.450665 41 1 0 1.771665 9.219631 10.249432 42 1 0 5.255221 8.280359 4.805181 43 1 0 5.586400 6.550802 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201232 0.000000 5 H 3.741706 5.163767 4.307097 0.981322 0.000000 6 N 7.591472 7.083825 4.047280 4.790699 4.066489 7 N 5.582215 6.116277 4.041864 2.738450 1.906964 8 N 5.633753 6.232459 2.971638 2.935216 2.479351 9 N 2.563262 5.673813 5.372876 4.200643 5.166706 10 N 9.355936 11.814217 12.314213 11.745541 12.724672 11 C 6.831496 6.636553 4.507070 3.998210 3.126589 12 C 6.899404 6.813582 2.997371 4.226106 3.719371 13 C 4.677092 6.147579 2.760001 2.414343 2.473608 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605585 2.336963 3.596613 2.815971 3.210453 17 C 4.713315 1.342805 3.982361 4.138368 4.429028 18 C 5.633794 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570680 2.342941 4.847870 5.134018 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696194 2.907209 3.875394 23 C 1.715764 6.063075 7.087738 4.512093 5.438744 24 C 2.544561 6.213675 6.692863 4.943295 5.918780 25 C 3.990885 7.240335 7.745842 6.397005 7.375183 26 C 4.709671 8.104261 9.079970 7.369860 8.334249 27 C 6.083392 9.192960 10.122850 8.699842 9.670897 28 C 6.771022 9.507794 10.014757 9.167003 10.146344 29 C 6.299686 8.789708 8.827926 8.412774 9.382865 30 C 4.983863 7.644907 7.616174 7.029393 7.998894 31 C 8.201207 10.768165 11.271593 10.593329 11.572606 32 H 7.345231 6.948466 5.483661 4.581205 3.629064 33 H 7.405474 7.246352 2.706460 4.916233 4.563257 34 H 3.021472 2.588092 4.470586 2.445987 2.848051 35 H 6.255877 2.677679 4.492537 6.023236 6.394746 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281450 6.152277 38 H 4.435974 8.097959 9.415700 7.231900 8.163729 39 H 6.781259 9.945406 11.136426 9.495870 10.454261 40 H 7.123350 9.275174 8.969579 9.025113 9.977520 41 H 4.914456 7.234768 6.692237 6.572835 7.515213 42 H 5.277484 6.488757 2.223842 3.351403 3.508832 43 H 4.675122 6.978204 3.801614 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708910 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432408 1.453180 4.884058 12.306692 14 C 4.483707 2.896937 2.443663 3.775375 11.367020 15 C 4.978699 3.819153 3.322577 3.615663 10.989506 16 C 5.603203 4.324035 4.244565 4.046866 11.163284 17 C 6.212253 5.294745 5.184988 4.846562 11.415181 18 C 6.498120 5.967652 5.559058 5.113907 11.273828 19 C 5.737194 5.444179 4.775524 5.062395 11.470369 20 C 4.826489 4.347793 3.566401 4.539215 11.488870 21 C 5.803499 4.364697 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243984 7.167335 2.302057 7.769844 24 C 9.314500 7.569924 7.250390 1.377245 6.861855 25 C 10.647101 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041738 9.746744 3.742255 4.826924 27 C 13.057449 11.341455 10.977529 4.877228 3.506010 28 C 13.241545 11.693430 11.178498 5.071667 2.591397 29 C 12.211891 10.805458 10.181034 4.217660 3.507820 30 C 10.884082 9.434169 8.843579 2.833514 4.829292 31 C 14.601724 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522952 34 H 5.892765 4.291822 4.494392 4.141986 11.258990 35 H 7.542646 7.051203 6.639946 5.535676 11.013603 36 H 6.064795 4.910206 4.056506 2.556917 9.689380 37 H 10.036758 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955407 9.802879 4.102065 5.627721 39 H 13.965201 12.178881 11.884072 5.842890 3.486026 40 H 12.533814 11.280692 10.550623 4.846733 3.489227 41 H 10.109250 8.807018 8.109478 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111542 43 H 4.152065 2.772480 2.082459 5.053928 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148315 2.689486 1.559411 0.000000 16 C 5.148381 5.061366 3.900197 2.590412 1.483027 17 C 5.898663 5.761672 4.990705 3.821323 2.454547 18 C 6.479623 5.908826 5.304311 4.364641 2.818376 19 C 5.932114 4.986508 4.493242 3.867052 2.425011 20 C 4.977461 3.930412 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576710 22 C 6.628150 6.180996 3.869493 2.619200 2.688720 23 C 8.499791 8.397631 6.063995 4.791332 4.901584 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984880 26 C 11.294863 10.883492 8.486376 7.339917 7.198777 27 C 12.588241 12.073656 9.681884 8.584750 8.372976 28 C 12.909456 12.179306 9.844642 8.843415 8.523552 29 C 11.984573 11.104839 8.841253 7.917958 7.532620 30 C 10.620210 9.802118 7.517133 6.550544 6.205284 31 C 14.306908 13.515002 11.200006 10.235878 9.880307 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049551 4.422069 34 H 5.199253 5.469877 4.173250 2.767722 2.221494 35 H 7.546483 6.960221 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263031 9.314737 7.004033 5.731560 5.879562 38 H 11.217592 11.002637 8.605300 7.405461 7.369517 39 H 13.435919 13.014555 10.605652 9.483116 9.308601 40 H 12.417391 11.380487 9.210874 8.390239 7.932171 41 H 9.948690 8.986633 6.786928 5.913917 5.502138 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647860 22 C 3.126238 4.172572 4.688773 4.610253 3.885673 23 C 4.788632 5.656901 6.389667 6.669600 6.161577 24 C 4.880500 5.632733 6.062411 6.221655 5.788344 25 C 6.132396 6.712389 6.954229 7.133693 6.846959 26 C 7.190452 7.746788 8.098700 8.398001 8.142808 27 C 8.396751 8.852424 9.070949 9.366367 9.200265 28 C 8.689676 9.057736 9.053344 9.246470 9.153800 29 C 7.843657 8.196898 8.050582 8.119755 8.027962 30 C 6.538182 6.990932 6.941559 6.986787 6.796250 31 C 10.051279 10.348521 10.260613 10.456201 10.431042 32 H 5.705341 6.392949 7.101167 6.700067 5.841427 33 H 5.500770 6.100516 5.994822 4.900396 3.901564 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258116 7.640159 7.172854 38 H 7.230352 7.850337 8.384977 8.760445 8.453159 39 H 9.249835 9.700184 9.989636 10.349464 10.190792 40 H 8.343213 8.616600 8.292793 8.270859 8.245865 41 H 5.999452 6.438427 6.245512 6.145804 5.942138 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965312 3.098461 4.346625 4.736676 6.078040 35 H 4.883922 5.320167 6.782433 6.368736 7.078876 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063336 6.029626 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782372 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719518 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074264 12.194209 12.177216 11.026457 9.779197 34 H 6.994295 8.272508 8.735491 8.028444 6.704184 35 H 8.162312 9.020972 8.932692 7.958669 6.975343 36 H 6.258316 7.315368 7.290564 6.190832 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392052 2.145467 1.082609 42 H 8.624809 9.730524 9.738334 8.632241 7.368982 43 H 8.453559 9.654838 9.879105 8.944840 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127848 5.620326 6.061150 0.000000 35 H 10.054887 8.139806 6.990113 4.186910 0.000000 36 H 8.604307 6.918888 4.896921 3.974029 5.129433 37 H 6.632312 9.730597 9.760253 5.052149 7.595453 38 H 4.580447 11.775507 11.294091 6.874529 8.503360 39 H 2.671844 14.059698 13.176108 9.046122 9.917065 40 H 2.673134 13.268597 11.201487 8.646758 8.143508 41 H 4.596565 10.791823 8.889454 6.311278 6.326875 42 H 11.039584 5.196829 2.577239 4.782186 6.219361 43 H 11.231946 4.791811 3.555716 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622502 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500075 6.336047 4.949236 4.294402 0.000000 41 H 4.083742 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875032 10.707093 8.879303 43 H 3.185548 6.905731 8.517541 10.538171 9.360285 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.982779 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987796442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000002 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 0.000000127 -0.000000283 2 9 0.000000367 0.000001480 -0.000000264 3 9 0.000000969 -0.000000260 0.000000372 4 8 -0.000000483 -0.000000113 -0.000000070 5 1 -0.000000504 -0.000000149 -0.000000165 6 7 0.000000446 -0.000000540 0.000000235 7 7 -0.000000198 -0.000000355 0.000000065 8 7 0.000000151 -0.000000665 0.000000155 9 7 -0.000000175 -0.000000114 0.000000025 10 7 -0.000000099 -0.000000024 -0.000000125 11 6 0.000000021 -0.000000269 0.000000056 12 6 0.000000536 -0.000000667 0.000000360 13 6 0.000000095 -0.000000702 0.000000247 14 6 -0.000000033 -0.000000317 0.000000080 15 6 0.000000324 0.000000144 0.000000134 16 6 0.000000174 0.000000633 -0.000000124 17 6 0.000000552 0.000001036 -0.000000093 18 6 0.000001013 0.000001001 0.000000048 19 6 0.000001134 0.000000399 0.000000267 20 6 0.000000922 0.000000191 0.000000165 21 6 0.000000110 -0.000000196 0.000000025 22 6 -0.000000321 -0.000000099 -0.000000065 23 6 -0.000000919 0.000000216 -0.000000277 24 6 -0.000000510 0.000000050 -0.000000180 25 6 -0.000000443 0.000000034 -0.000000145 26 6 -0.000000773 0.000000175 -0.000000318 27 6 -0.000000736 0.000000025 -0.000000316 28 6 -0.000000257 0.000000022 -0.000000134 29 6 0.000000143 -0.000000058 -0.000000052 30 6 0.000000005 -0.000000139 -0.000000014 31 6 -0.000000278 0.000000122 0.000000216 32 1 -0.000000187 -0.000000150 -0.000000015 33 1 0.000000862 -0.000000844 0.000000454 34 1 -0.000000195 0.000000693 -0.000000232 35 1 0.000001205 0.000001218 0.000000057 36 1 0.000000334 -0.000000498 0.000000224 37 1 -0.000001225 0.000000318 -0.000000454 38 1 -0.000001127 0.000000293 -0.000000401 39 1 -0.000001005 0.000000263 -0.000000334 40 1 0.000000429 -0.000000200 0.000000200 41 1 0.000000276 -0.000000213 0.000000151 42 1 0.000000432 -0.000000866 0.000000338 43 1 -0.000000201 -0.000001001 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000026 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities 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= -2.27D-11 DEPred=-6.17D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.90365656D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.557023D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295345 7.292383 2 9 0 -1.137261 7.903291 3.757341 3 9 0 3.818451 9.714438 3.897116 4 8 0 3.133861 5.686786 4.876761 5 1 0 3.390445 5.429203 3.965274 6 7 0 5.357708 7.367967 0.980743 7 7 0 4.538674 5.974599 2.543786 8 7 0 5.011178 7.105346 3.122091 9 7 0 2.005101 7.550185 8.468286 10 7 0 -0.404175 9.354714 15.459121 11 6 0 4.766611 6.183697 1.261115 12 6 0 5.489163 7.921424 2.171408 13 6 0 4.924870 7.275096 4.562740 14 6 0 3.516369 7.001180 5.052423 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033185 7.531611 4.539908 17 6 0 0.076975 8.365156 4.097096 18 6 0 0.271854 9.797746 4.214306 19 6 0 1.548573 10.216222 4.189075 20 6 0 2.585773 9.405063 4.366248 21 6 0 3.014536 7.630053 6.283711 22 6 0 2.263962 6.939206 7.351955 23 6 0 1.049627 5.495461 8.874054 24 6 0 1.314163 6.747658 9.348832 25 6 0 0.937959 7.291315 10.666854 26 6 0 0.268660 6.512008 11.616529 27 6 0 -0.078749 7.037714 12.848046 28 6 0 0.241591 8.363919 13.153335 29 6 0 0.910805 9.151739 12.213442 30 6 0 1.253418 8.616112 10.983753 31 6 0 -0.115855 8.912708 14.429322 32 1 0 4.496765 5.456337 0.509058 33 1 0 5.909638 8.892032 2.388625 34 1 0 0.829908 6.474749 4.644884 35 1 0 -0.578245 10.415024 4.498061 36 1 0 3.615484 8.436272 6.690833 37 1 0 0.527475 4.685066 9.359732 38 1 0 0.014774 5.481115 11.398215 39 1 0 -0.597015 6.426373 13.577630 40 1 0 1.158820 10.179888 12.450659 41 1 0 1.771650 9.219635 10.249426 42 1 0 5.255221 8.280357 4.805181 43 1 0 5.586399 6.550800 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163765 4.307096 0.981322 0.000000 6 N 7.591475 7.083834 4.047280 4.790702 4.066492 7 N 5.582215 6.116275 4.041859 2.738450 1.906965 8 N 5.633754 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673811 5.372879 4.200644 5.166706 10 N 9.355936 11.814216 12.314217 11.745541 12.724672 11 C 6.831498 6.636555 4.507066 3.998211 3.126591 12 C 6.899406 6.813590 2.997374 4.226108 3.719373 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965990 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713315 1.342805 3.982360 4.138369 4.429027 18 C 5.633794 2.404867 3.561727 5.052714 5.373247 19 C 5.819263 3.570679 2.342941 4.847870 5.134016 20 C 5.125005 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063075 7.087740 4.512093 5.438744 24 C 2.544561 6.213674 6.692865 4.943295 5.918780 25 C 3.990885 7.240333 7.745845 6.397005 7.375183 26 C 4.709671 8.104265 9.079973 7.369860 8.334249 27 C 6.083392 9.192964 10.122853 8.699842 9.670896 28 C 6.771022 9.507792 10.014760 9.167003 10.146344 29 C 6.299686 8.789701 8.827928 8.412774 9.382865 30 C 4.983863 7.644900 7.616176 7.029393 7.998895 31 C 8.201207 10.768164 11.271596 10.593330 11.572607 32 H 7.345233 6.948466 5.483656 4.581206 3.629065 33 H 7.405477 7.246364 2.706467 4.916235 4.563260 34 H 3.021473 2.588092 4.470585 2.445987 2.848049 35 H 6.255876 2.677680 4.492537 6.023237 6.394745 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671964 8.121901 5.281450 6.152277 38 H 4.435974 8.097968 9.415703 7.231899 8.163728 39 H 6.781259 9.945413 11.136430 9.495870 10.454261 40 H 7.123350 9.275164 8.969581 9.025114 9.977520 41 H 4.914456 7.234756 6.692239 6.572835 7.515213 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633337 6.149487 0.000000 10 N 15.708911 14.235969 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306692 14 C 4.483709 2.896936 2.443663 3.775375 11.367020 15 C 4.978703 3.819150 3.322577 3.615663 10.989507 16 C 5.603208 4.324032 4.244566 4.046865 11.163284 17 C 6.212261 5.294742 5.184989 4.846560 11.415180 18 C 6.498128 5.967650 5.559059 5.113905 11.273826 19 C 5.737200 5.444176 4.775525 5.062392 11.470369 20 C 4.826492 4.347789 3.566401 4.539215 11.488871 21 C 5.803500 4.364695 3.775942 2.407843 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243984 7.167335 2.302057 7.769845 24 C 9.314502 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041737 9.746743 3.742255 4.826925 27 C 13.057450 11.341454 10.977528 4.877228 3.506010 28 C 13.241547 11.693430 11.178498 5.071667 2.591397 29 C 12.211893 10.805457 10.181034 4.217660 3.507820 30 C 10.884084 9.434169 8.843580 2.833514 4.829293 31 C 14.601726 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349031 14.522954 34 H 5.892770 4.291819 4.494393 4.141985 11.258991 35 H 7.542653 7.051200 6.639948 5.535672 11.013600 36 H 6.064795 4.910204 4.056506 2.556917 9.689380 37 H 10.036761 8.013097 8.054161 3.344692 7.737967 38 H 11.858789 9.955406 9.802878 4.102065 5.627721 39 H 13.965203 12.178880 11.884071 5.842890 3.486026 40 H 12.533816 11.280691 10.550624 4.846733 3.489227 41 H 10.109251 8.807018 8.109480 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111541 43 H 4.152064 2.772483 2.082459 5.053928 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148320 2.689486 1.559411 0.000000 16 C 5.148381 5.061372 3.900197 2.590412 1.483027 17 C 5.898664 5.761679 4.990705 3.821323 2.454547 18 C 6.479624 5.908834 5.304312 4.364642 2.818376 19 C 5.932114 4.986514 4.493242 3.867051 2.425010 20 C 4.977459 3.930417 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499793 8.397633 6.063995 4.791332 4.901585 24 C 8.811845 8.385927 6.018478 4.834574 4.749233 25 C 10.215348 9.658318 7.290812 6.184999 5.984880 26 C 11.294864 10.883493 8.486374 7.339917 7.198778 27 C 12.588241 12.073657 9.681883 8.584750 8.372977 28 C 12.909457 12.179308 9.844641 8.843415 8.523552 29 C 11.984573 11.104841 8.841253 7.917958 7.532619 30 C 10.620210 9.802120 7.517134 6.550544 6.205282 31 C 14.306909 13.515004 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049554 4.422076 34 H 5.199253 5.469882 4.173250 2.767722 2.221494 35 H 7.546485 6.960229 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879563 38 H 11.217592 11.002637 8.605297 7.405460 7.369519 39 H 13.435919 13.014556 10.605650 9.483116 9.308603 40 H 12.417391 11.380489 9.210875 8.390239 7.932169 41 H 9.948691 8.986636 6.786931 5.913918 5.502134 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788632 5.656900 6.389666 6.669599 6.161578 24 C 4.880500 5.632731 6.062408 6.221653 5.788345 25 C 6.132396 6.712387 6.954226 7.133691 6.846960 26 C 7.190455 7.746791 8.098703 8.398003 8.142810 27 C 8.396754 8.852427 9.070951 9.366369 9.200267 28 C 8.689676 9.057735 9.053342 9.246469 9.153801 29 C 7.843654 8.196893 8.050575 8.119750 8.027961 30 C 6.538179 6.990925 6.941551 6.986782 6.796248 31 C 10.051279 10.348520 10.260612 10.456200 10.431043 32 H 5.705340 6.392948 7.101166 6.700064 5.841424 33 H 5.500779 6.100527 5.994834 4.900407 3.901573 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437495 7.258115 7.640158 7.172855 38 H 7.230357 7.850344 8.384983 8.760449 8.453163 39 H 9.249839 9.700189 9.989641 10.349467 10.190795 40 H 8.343209 8.616592 8.292783 8.270852 8.245863 41 H 5.999445 6.438417 6.245500 6.145795 5.942134 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014570 6.460583 8.787332 8.611691 9.788206 34 H 2.965312 3.098461 4.346626 4.736677 6.078041 35 H 4.883920 5.320164 6.782431 6.368732 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206920 7.346847 43 H 3.051762 4.063336 6.029626 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787014 11.411517 33 H 11.074266 12.194211 12.177218 11.026460 9.779200 34 H 6.994299 8.272511 8.735492 8.028443 6.704182 35 H 8.162313 9.020973 8.932688 7.958660 6.975333 36 H 6.258315 7.315367 7.290564 6.190832 4.903149 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730522 9.738333 8.632241 7.368983 43 H 8.453555 9.654835 9.879104 8.944841 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127849 5.620326 6.061157 0.000000 35 H 10.054884 8.139806 6.990125 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974029 5.129431 37 H 6.632312 9.730599 9.760255 5.052150 7.595451 38 H 4.580447 11.775509 11.294092 6.874535 8.503367 39 H 2.671845 14.059699 13.176110 9.046127 9.917069 40 H 2.673134 13.268596 11.201490 8.646754 8.143494 41 H 4.596565 10.791822 8.889458 6.311273 6.326859 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231945 4.791813 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319425 4.699712 2.453089 0.000000 40 H 6.500077 6.336047 4.949236 4.294403 0.000000 41 H 4.083744 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875028 10.707090 8.879304 43 H 3.185547 6.905731 8.517535 10.538167 9.360288 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.982783 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986998947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3216 1106. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000848 0.000000100 -0.000000299 2 9 0.000000432 0.000001502 -0.000000245 3 9 0.000001063 -0.000000267 0.000000363 4 8 -0.000000499 -0.000000125 -0.000000091 5 1 -0.000000481 -0.000000111 -0.000000134 6 7 0.000000377 -0.000000461 0.000000351 7 7 -0.000000122 -0.000000498 0.000000041 8 7 0.000000178 -0.000000540 0.000000231 9 7 -0.000000171 -0.000000120 0.000000025 10 7 -0.000000152 0.000000028 -0.000000003 11 6 0.000000026 -0.000000306 0.000000038 12 6 0.000000519 -0.000000647 0.000000218 13 6 0.000000104 -0.000000724 0.000000216 14 6 -0.000000068 -0.000000325 0.000000069 15 6 0.000000366 0.000000163 0.000000029 16 6 0.000000190 0.000000610 -0.000000089 17 6 0.000000442 0.000001079 -0.000000128 18 6 0.000001050 0.000000917 0.000000070 19 6 0.000001145 0.000000489 0.000000219 20 6 0.000000790 0.000000139 0.000000249 21 6 0.000000083 -0.000000220 0.000000062 22 6 -0.000000256 -0.000000090 -0.000000038 23 6 -0.000000902 0.000000206 -0.000000304 24 6 -0.000000493 0.000000051 -0.000000175 25 6 -0.000000434 0.000000018 -0.000000133 26 6 -0.000000791 0.000000207 -0.000000310 27 6 -0.000000752 0.000000092 -0.000000304 28 6 -0.000000272 0.000000024 -0.000000099 29 6 0.000000150 -0.000000102 -0.000000004 30 6 0.000000020 -0.000000129 0.000000033 31 6 -0.000000191 0.000000020 -0.000000034 32 1 -0.000000183 -0.000000157 -0.000000010 33 1 0.000000824 -0.000000853 0.000000463 34 1 -0.000000192 0.000000696 -0.000000226 35 1 0.000001205 0.000001207 0.000000043 36 1 0.000000309 -0.000000482 0.000000221 37 1 -0.000001234 0.000000335 -0.000000459 38 1 -0.000001165 0.000000308 -0.000000410 39 1 -0.000001028 0.000000288 -0.000000360 40 1 0.000000443 -0.000000222 0.000000208 41 1 0.000000295 -0.000000222 0.000000162 42 1 0.000000434 -0.000000861 0.000000344 43 1 -0.000000207 -0.000001018 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000046 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities 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= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.05603765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00001 -0.00083 D96 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14124 D97 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D100 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.379509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683774 5.295349 7.292389 2 9 0 -1.137269 7.903215 3.757331 3 9 0 3.818411 9.714451 3.897101 4 8 0 3.133890 5.686793 4.876772 5 1 0 3.390489 5.429205 3.965290 6 7 0 5.357690 7.367980 0.980741 7 7 0 4.538717 5.974599 2.543804 8 7 0 5.011184 7.105369 3.122094 9 7 0 2.005102 7.550193 8.468287 10 7 0 -0.404149 9.354709 15.459134 11 6 0 4.766637 6.183692 1.261129 12 6 0 5.489133 7.921455 2.171398 13 6 0 4.924872 7.275132 4.562741 14 6 0 3.516375 7.001194 5.052426 15 6 0 2.372887 8.051382 4.906464 16 6 0 1.033182 7.531579 4.539905 17 6 0 0.076959 8.365104 4.097085 18 6 0 0.271812 9.797698 4.214286 19 6 0 1.548523 10.216196 4.189054 20 6 0 2.585738 9.405057 4.366234 21 6 0 3.014530 7.630067 6.283709 22 6 0 2.263967 6.939214 7.351957 23 6 0 1.049643 5.495463 8.874058 24 6 0 1.314169 6.747664 9.348834 25 6 0 0.937962 7.291320 10.666856 26 6 0 0.268535 6.512056 11.616475 27 6 0 -0.078868 7.037759 12.847995 28 6 0 0.241606 8.363919 13.153342 29 6 0 0.910945 9.151696 12.213503 30 6 0 1.253551 8.616073 10.983811 31 6 0 -0.115834 8.912704 14.429332 32 1 0 4.496812 5.456314 0.509081 33 1 0 5.909575 8.892080 2.388603 34 1 0 0.829924 6.474714 4.644887 35 1 0 -0.578299 10.414962 4.498035 36 1 0 3.615464 8.436298 6.690826 37 1 0 0.527506 4.685061 9.359742 38 1 0 0.014534 5.481202 11.398113 39 1 0 -0.597235 6.426452 13.577536 40 1 0 1.159062 10.179810 12.450764 41 1 0 1.771878 9.219564 10.249524 42 1 0 5.255204 8.280401 4.805174 43 1 0 5.586413 6.550853 5.045179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220717 0.000000 3 F 5.967673 5.278151 0.000000 4 O 2.844516 4.940494 4.201233 0.000000 5 H 3.741708 5.163775 4.307099 0.981322 0.000000 6 N 7.591466 7.083814 4.047278 4.790692 4.066481 7 N 5.582216 6.116292 4.041874 2.738450 1.906962 8 N 5.633754 6.232460 2.971641 2.935215 2.479347 9 N 2.563262 5.673820 5.372881 4.200644 5.166708 10 N 9.355937 11.814249 12.314221 11.745540 12.724673 11 C 6.831493 6.636558 4.507077 3.998205 3.126583 12 C 6.899401 6.813569 2.997365 4.226101 3.719363 13 C 4.677097 6.147579 2.760002 2.414343 2.473606 14 C 3.359430 4.913992 2.964417 1.380145 1.915427 15 C 3.709883 3.696438 2.423665 2.484208 2.965997 16 C 3.605574 2.336963 3.596613 2.815971 3.210460 17 C 4.713302 1.342804 3.982361 4.138368 4.429036 18 C 5.633783 2.404866 3.561727 5.052714 5.373256 19 C 5.819254 3.570678 2.342941 4.847869 5.134023 20 C 5.125000 4.060427 1.354730 3.792968 4.076246 21 C 2.870410 4.867713 3.269064 2.402090 3.218728 22 C 1.744267 5.041730 4.696197 2.907210 3.875396 23 C 1.715764 6.063065 7.087739 4.512094 5.438746 24 C 2.544561 6.213674 6.692866 4.943296 5.918782 25 C 3.990885 7.240341 7.745846 6.397005 7.375184 26 C 4.709671 8.104181 9.079961 7.369866 8.334254 27 C 6.083392 9.192899 10.122844 8.699846 9.670901 28 C 6.771022 9.507816 10.014763 9.167002 10.146344 29 C 6.299686 8.789808 8.827944 8.412768 9.382862 30 C 4.983863 7.645011 7.616193 7.029387 7.998891 31 C 8.201208 10.768194 11.271600 10.593329 11.572607 32 H 7.345226 6.948476 5.483670 4.581200 3.629058 33 H 7.405470 7.246329 2.706442 4.916226 4.563249 34 H 3.021461 2.588092 4.470585 2.445987 2.848058 35 H 6.255864 2.677678 4.492538 6.023237 6.394754 36 H 3.736157 5.610530 3.078923 3.329037 4.064699 37 H 2.446090 6.671956 8.121900 5.281451 6.152278 38 H 4.435975 8.097799 9.415682 7.231911 8.163739 39 H 6.781259 9.945295 11.136413 9.495878 10.454268 40 H 7.123351 9.275333 8.969607 9.025105 9.977514 41 H 4.914456 7.234948 6.692271 6.572824 7.515206 42 H 5.277489 6.488756 2.223841 3.351403 3.508830 43 H 4.675129 6.978205 3.801614 2.605730 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633340 6.149486 0.000000 10 N 15.708906 14.235969 13.659719 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838146 15.439421 12 C 1.319574 2.198232 1.340990 7.206047 14.606468 13 C 3.609249 2.432408 1.453180 4.884056 12.306685 14 C 4.483703 2.896940 2.443663 3.775375 11.367019 15 C 4.978694 3.819163 3.322579 3.615666 10.989514 16 C 5.603193 4.324046 4.244566 4.046871 11.163301 17 C 6.212244 5.294760 5.184990 4.846568 11.415206 18 C 6.498115 5.967669 5.559062 5.113913 11.273854 19 C 5.737191 5.444194 4.775528 5.062398 11.470387 20 C 4.826486 4.347806 3.566404 4.539218 11.488881 21 C 5.803495 4.364700 3.775943 2.407843 9.942343 22 C 7.095587 5.405858 5.046439 1.298653 8.870162 23 C 9.185317 7.243985 7.167335 2.302057 7.769846 24 C 9.314496 7.569925 7.250391 1.377245 6.861856 25 C 10.647098 8.982380 8.576080 2.457541 5.387464 26 C 11.821630 10.041746 9.746756 3.742256 4.826925 27 C 13.057447 11.341461 10.977538 4.877229 3.506011 28 C 13.241542 11.693430 11.178495 5.071667 2.591398 29 C 12.211885 10.805450 10.181018 4.217657 3.507821 30 C 10.884075 9.434162 8.843564 2.833511 4.829293 31 C 14.601720 13.098209 12.546171 6.472160 1.157145 32 H 2.148963 2.100112 3.132379 8.598948 16.208670 33 H 2.146982 3.227234 2.130130 7.349023 14.522945 34 H 5.892754 4.291830 4.494392 4.141991 11.259007 35 H 7.542640 7.051219 6.639950 5.535682 11.013635 36 H 6.064794 4.910209 4.056508 2.556915 9.689375 37 H 10.036752 8.013097 8.054161 3.344691 7.737970 38 H 11.858789 9.955423 9.802903 4.102068 5.627721 39 H 13.965202 12.178892 11.884089 5.842891 3.486026 40 H 12.533806 11.280679 10.550598 4.846730 3.489228 41 H 10.109240 8.807003 8.109450 2.452345 5.647424 42 H 3.933103 3.308152 2.067124 4.951239 12.111535 43 H 4.152068 2.772474 2.082459 5.053923 12.336892 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540599 0.000000 14 C 4.074972 3.610952 1.516146 0.000000 15 C 4.744131 4.148307 2.689486 1.559411 0.000000 16 C 5.148384 5.061355 3.900197 2.590411 1.483027 17 C 5.898669 5.761660 4.990705 3.821323 2.454547 18 C 6.479632 5.908816 5.304312 4.364642 2.818377 19 C 5.932124 4.986499 4.493242 3.867051 2.425010 20 C 4.977469 3.930405 3.169660 2.667490 1.472953 21 C 5.512549 4.808291 2.595596 1.470846 1.576710 22 C 6.628149 6.180993 3.869494 2.619200 2.688719 23 C 8.499788 8.397628 6.063998 4.791332 4.901581 24 C 8.811843 8.385922 6.018479 4.834575 4.749233 25 C 10.215346 9.658313 7.290811 6.184998 5.984882 26 C 11.294864 10.883498 8.486397 7.339923 7.198755 27 C 12.588241 12.073660 9.681900 8.584754 8.372959 28 C 12.909455 12.179302 9.844636 8.843414 8.523557 29 C 11.984570 11.104826 8.841225 7.917951 7.532648 30 C 10.620207 9.802105 7.517104 6.550537 6.205314 31 C 14.306908 13.514998 11.199999 10.235877 9.880315 32 H 1.080490 3.134472 4.463574 4.897948 5.530137 33 H 3.148471 1.079844 2.882887 4.049545 4.422054 34 H 5.199252 5.469866 4.173250 2.767722 2.221494 35 H 7.546493 6.960211 6.336214 5.359806 3.803002 36 H 5.990080 4.919444 2.755287 2.180298 2.208191 37 H 9.263026 9.314733 7.004035 5.731560 5.879560 38 H 11.217594 11.002651 8.605342 7.405472 7.369474 39 H 13.435920 13.014564 10.605681 9.483123 9.308572 40 H 12.417387 11.380468 9.210830 8.390229 7.932215 41 H 9.948686 8.986611 6.786876 5.913904 5.502194 42 H 4.146703 2.668396 1.085569 2.172794 2.893175 43 H 3.889200 3.185378 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328590 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126238 4.172572 4.688773 4.610251 3.885673 23 C 4.788625 5.656892 6.389658 6.669592 6.161574 24 C 4.880500 5.632731 6.062409 6.221653 5.788344 25 C 6.132399 6.712393 6.954232 7.133694 6.846962 26 C 7.190408 7.746723 8.098634 8.397952 8.142781 27 C 8.396718 8.852375 9.070897 9.366329 9.200244 28 C 8.689689 9.057753 9.053362 9.246481 9.153807 29 C 7.843713 8.196981 8.050670 8.119818 8.027998 30 C 6.538242 6.991018 6.941651 6.986853 6.796289 31 C 10.051294 10.348544 10.260636 10.456216 10.431052 32 H 5.705348 6.392960 7.101181 6.700081 5.841438 33 H 5.500752 6.100494 5.994801 4.900376 3.901547 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377976 3.701235 2.720764 37 H 5.620427 6.437488 7.258109 7.640153 7.172851 38 H 7.230264 7.850209 8.384850 8.760355 8.453109 39 H 9.249776 9.700096 9.989545 10.349397 10.190755 40 H 8.343301 8.616731 8.292937 8.270964 8.245925 41 H 5.999559 6.438583 6.245681 6.145929 5.942211 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101543 4.727614 3.027283 2.508198 1.398986 27 C 7.280782 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214713 4.270475 2.796068 29 C 6.473244 5.510025 4.953702 3.761422 2.419473 30 C 5.115096 4.125913 3.772378 2.483501 1.398223 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345761 7.349118 9.047505 9.483566 10.918472 33 H 5.014560 6.460575 8.787325 8.611684 9.788199 34 H 2.965312 3.098461 4.346619 4.736677 6.078044 35 H 4.883922 5.320166 6.782422 6.368734 7.078880 36 H 1.084839 2.122474 4.471963 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306721 4.853569 2.728095 2.737247 2.159626 39 H 8.227603 6.870753 5.069680 4.651727 3.402483 40 H 6.926509 6.141670 5.894735 4.628786 3.402145 41 H 4.449536 3.719951 4.035152 2.670399 2.141893 42 H 2.762177 4.151191 6.480621 6.206923 7.346848 43 H 3.051761 4.063335 6.029630 6.067310 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384346 0.000000 31 C 3.717932 2.453042 1.434252 2.453832 3.719519 32 H 11.931769 13.254682 13.654240 12.787016 11.411519 33 H 11.074271 12.194213 12.177210 11.026440 9.779179 34 H 6.994254 8.272478 8.735503 8.028495 6.704239 35 H 8.162230 9.020907 8.932714 7.958778 6.975455 36 H 6.258327 7.315376 7.290560 6.190814 4.903128 37 H 2.915102 4.250974 5.292177 5.314302 4.314810 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624833 9.730543 9.738329 8.632212 7.368952 43 H 8.453594 9.654865 9.879092 8.944789 7.635848 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464217 4.163291 0.000000 34 H 10.127863 5.620329 6.061133 0.000000 35 H 10.054915 8.139821 6.990092 4.186910 0.000000 36 H 8.604302 6.918891 4.896919 3.974029 5.129434 37 H 6.632315 9.730591 9.760249 5.052145 7.595444 38 H 4.580447 11.775502 11.294108 6.874444 8.503207 39 H 2.671845 14.059694 13.176120 9.046067 9.916951 40 H 2.673135 13.268601 11.201461 8.646837 8.143686 41 H 4.596566 10.791827 8.889424 6.311373 6.327079 42 H 11.039578 5.196829 2.577240 4.782186 6.219360 43 H 11.231931 4.791809 3.555725 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622525 2.247651 0.000000 39 H 8.319440 4.699710 2.453089 0.000000 40 H 6.500048 6.336052 4.949236 4.294403 0.000000 41 H 4.083704 4.785591 4.287524 4.948721 2.478523 42 H 2.503745 7.484764 8.875077 10.707125 8.879256 43 H 3.185545 6.905734 8.517614 10.538221 9.360206 41 42 43 41 H 0.000000 42 H 6.531197 0.000000 43 H 6.982686 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636852 0.0615309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986077643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000084 -0.000065 0.000042 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1960 75. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000935 0.000000162 -0.000000252 2 9 0.000000127 0.000001323 -0.000000342 3 9 0.000000692 -0.000000270 0.000000493 4 8 -0.000000429 -0.000000271 -0.000000241 5 1 -0.000000608 -0.000000041 0.000000110 6 7 0.000000602 -0.000000466 -0.000000177 7 7 -0.000000185 -0.000000237 0.000000076 8 7 0.000000036 -0.000000762 -0.000000223 9 7 -0.000000173 -0.000000129 -0.000000066 10 7 0.000000028 -0.000000235 -0.000000528 11 6 -0.000000100 -0.000000382 0.000000375 12 6 0.000000522 -0.000000745 0.000000863 13 6 0.000000095 -0.000000775 0.000000354 14 6 0.000000146 -0.000000134 -0.000000048 15 6 0.000000119 0.000000034 -0.000000008 16 6 0.000000074 0.000000774 -0.000000139 17 6 0.000000899 0.000001224 0.000000015 18 6 0.000000850 0.000000680 0.000000088 19 6 0.000001235 0.000000721 0.000000129 20 6 0.000001265 0.000000102 0.000000146 21 6 0.000000143 -0.000000351 0.000000271 22 6 -0.000000221 -0.000000069 -0.000000186 23 6 -0.000000841 0.000000208 -0.000000288 24 6 -0.000000556 0.000000064 -0.000000178 25 6 -0.000000414 0.000000162 -0.000000083 26 6 -0.000000770 0.000000172 -0.000000362 27 6 -0.000000685 0.000000355 -0.000000087 28 6 -0.000000287 -0.000000139 -0.000000143 29 6 0.000000002 -0.000000017 0.000000221 30 6 -0.000000043 -0.000000318 -0.000000043 31 6 -0.000000334 0.000000273 0.000000355 32 1 -0.000000163 -0.000000114 -0.000000055 33 1 0.000000857 -0.000000807 0.000000435 34 1 -0.000000180 0.000000694 -0.000000264 35 1 0.000001232 0.000001290 0.000000093 36 1 0.000000349 -0.000000439 0.000000173 37 1 -0.000001238 0.000000246 -0.000000464 38 1 -0.000001098 0.000000227 -0.000000390 39 1 -0.000000944 0.000000264 -0.000000367 40 1 0.000000393 -0.000000252 0.000000162 41 1 0.000000273 -0.000000156 0.000000096 42 1 0.000000384 -0.000000876 0.000000333 43 1 -0.000000118 -0.000000990 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000084 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 2.68D-11 DEPred=-5.38D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.59276205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46373 0.53627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 0.00131 D92 -3.13820 0.00000 0.00001 0.00000 0.00001 -3.13819 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D96 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D97 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13861 -0.00000 -0.00001 -0.00000 -0.00001 3.13861 D100 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D101 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D103 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.030960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683762 5.295347 7.292386 2 9 0 -1.137264 7.903255 3.757334 3 9 0 3.818434 9.714445 3.897114 4 8 0 3.133875 5.686788 4.876767 5 1 0 3.390466 5.429203 3.965282 6 7 0 5.357696 7.367975 0.980742 7 7 0 4.538696 5.974598 2.543795 8 7 0 5.011181 7.105357 3.122092 9 7 0 2.005102 7.550188 8.468287 10 7 0 -0.404162 9.354713 15.459127 11 6 0 4.766623 6.183695 1.261121 12 6 0 5.489145 7.921440 2.171403 13 6 0 4.924871 7.275112 4.562740 14 6 0 3.516372 7.001186 5.052425 15 6 0 2.372894 8.051384 4.906467 16 6 0 1.033184 7.531596 4.539906 17 6 0 0.076969 8.365131 4.097090 18 6 0 0.271835 9.797723 4.214297 19 6 0 1.548551 10.216210 4.189067 20 6 0 2.585757 9.405060 4.366243 21 6 0 3.014533 7.630059 6.283710 22 6 0 2.263964 6.939209 7.351956 23 6 0 1.049633 5.495462 8.874056 24 6 0 1.314165 6.747660 9.348833 25 6 0 0.937960 7.291317 10.666855 26 6 0 0.268602 6.512030 11.616504 27 6 0 -0.078804 7.037735 12.848022 28 6 0 0.241599 8.363919 13.153338 29 6 0 0.910870 9.151719 12.213470 30 6 0 1.253480 8.616094 10.983780 31 6 0 -0.115845 8.912707 14.429326 32 1 0 4.496788 5.456326 0.509068 33 1 0 5.909603 8.892058 2.388615 34 1 0 0.829917 6.474732 4.644884 35 1 0 -0.578269 10.414994 4.498048 36 1 0 3.615475 8.436284 6.690830 37 1 0 0.527487 4.685064 9.359736 38 1 0 0.014662 5.481156 11.398168 39 1 0 -0.597117 6.426410 13.577587 40 1 0 1.158933 10.179852 12.450708 41 1 0 1.771756 9.219602 10.249471 42 1 0 5.255213 8.280377 4.805178 43 1 0 5.586406 6.550824 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220725 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844516 4.940494 4.201233 0.000000 5 H 3.741707 5.163769 4.307100 0.981322 0.000000 6 N 7.591471 7.083819 4.047280 4.790697 4.066487 7 N 5.582217 6.116283 4.041870 2.738451 1.906965 8 N 5.633755 6.232459 2.971641 2.935216 2.479350 9 N 2.563262 5.673817 5.372877 4.200643 5.166707 10 N 9.355936 11.814234 12.314214 11.745541 12.724672 11 C 6.831497 6.636554 4.507075 3.998209 3.126589 12 C 6.899403 6.813575 2.997369 4.226104 3.719369 13 C 4.677095 6.147579 2.760002 2.414343 2.473608 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965993 16 C 3.605580 2.336963 3.596613 2.815971 3.210455 17 C 4.713309 1.342805 3.982361 4.138369 4.429031 18 C 5.633787 2.404866 3.561727 5.052714 5.373251 19 C 5.819258 3.570679 2.342941 4.847870 5.134020 20 C 5.125002 4.060428 1.354730 3.792969 4.076244 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696195 2.907209 3.875394 23 C 1.715764 6.063071 7.087738 4.512094 5.438745 24 C 2.544561 6.213676 6.692863 4.943295 5.918781 25 C 3.990885 7.240339 7.745842 6.397005 7.375183 26 C 4.709671 8.104229 9.079964 7.369863 8.334251 27 C 6.083392 9.192936 10.122846 8.699844 9.670899 28 C 6.771022 9.507806 10.014757 9.167002 10.146344 29 C 6.299686 8.789753 8.827931 8.412771 9.382863 30 C 4.983863 7.644953 7.616180 7.029390 7.998893 31 C 8.201208 10.768180 11.271594 10.593329 11.572607 32 H 7.345231 6.948470 5.483666 4.581204 3.629063 33 H 7.405473 7.246340 2.706452 4.916230 4.563255 34 H 3.021468 2.588092 4.470586 2.445987 2.848052 35 H 6.255869 2.677679 4.492537 6.023237 6.394749 36 H 3.736157 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281451 6.152277 38 H 4.435975 8.097891 9.415691 7.231905 8.163733 39 H 6.781259 9.945361 11.136419 9.495874 10.454264 40 H 7.123351 9.275244 8.969588 9.025109 9.977517 41 H 4.914456 7.234847 6.692249 6.572830 7.515209 42 H 5.277487 6.488757 2.223841 3.351403 3.508832 43 H 4.675127 6.978205 3.801615 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708908 14.235970 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606469 13 C 3.609248 2.432408 1.453180 4.884057 12.306689 14 C 4.483705 2.896939 2.443663 3.775375 11.367019 15 C 4.978696 3.819157 3.322577 3.615664 10.989510 16 C 5.603198 4.324039 4.244564 4.046869 11.163293 17 C 6.212249 5.294751 5.184988 4.846565 11.415193 18 C 6.498118 5.967660 5.559059 5.113909 11.273839 19 C 5.737193 5.444186 4.775526 5.062395 11.470376 20 C 4.826487 4.347799 3.566402 4.539215 11.488874 21 C 5.803497 4.364699 3.775942 2.407843 9.942343 22 C 7.095589 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243986 7.167336 2.302057 7.769845 24 C 9.314499 7.569925 7.250391 1.377245 6.861856 25 C 10.647100 8.982380 8.576080 2.457541 5.387464 26 C 11.821631 10.041743 9.746749 3.742255 4.826925 27 C 13.057448 11.341458 10.977533 4.877228 3.506011 28 C 13.241543 11.693431 11.178497 5.071667 2.591397 29 C 12.211888 10.805455 10.181027 4.217659 3.507820 30 C 10.884078 9.434166 8.843572 2.833513 4.829293 31 C 14.601722 13.098210 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349024 14.522946 34 H 5.892759 4.291824 4.494391 4.141990 11.259001 35 H 7.542643 7.051210 6.639948 5.535677 11.013617 36 H 6.064794 4.910207 4.056507 2.556916 9.689377 37 H 10.036756 8.013099 8.054162 3.344691 7.737969 38 H 11.858789 9.955416 9.802890 4.102066 5.627721 39 H 13.965202 12.178887 11.884079 5.842890 3.486026 40 H 12.533810 11.280687 10.550611 4.846732 3.489228 41 H 10.109245 8.807012 8.109465 2.452348 5.647424 42 H 3.933102 3.308152 2.067124 4.951239 12.111538 43 H 4.152066 2.772478 2.082459 5.053926 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744128 4.148311 2.689486 1.559411 0.000000 16 C 5.148381 5.061360 3.900196 2.590412 1.483027 17 C 5.898665 5.761665 4.990705 3.821323 2.454547 18 C 6.479627 5.908821 5.304312 4.364642 2.818376 19 C 5.932119 4.986504 4.493243 3.867052 2.425010 20 C 4.977464 3.930408 3.169660 2.667490 1.472953 21 C 5.512549 4.808292 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688720 23 C 8.499791 8.397630 6.063997 4.791333 4.901583 24 C 8.811845 8.385923 6.018479 4.834575 4.749233 25 C 10.215347 9.658314 7.290812 6.184999 5.984881 26 C 11.294864 10.883494 8.486385 7.339920 7.198767 27 C 12.588242 12.073657 9.681891 8.584752 8.372969 28 C 12.909456 12.179303 9.844639 8.843415 8.523554 29 C 11.984572 11.104832 8.841240 7.917955 7.532632 30 C 10.620209 9.802111 7.517120 6.550540 6.205297 31 C 14.306909 13.514999 11.200003 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897948 5.530133 33 H 3.148471 1.079844 2.882886 4.049547 4.422061 34 H 5.199251 5.469870 4.173249 2.767722 2.221494 35 H 7.546488 6.960216 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004035 5.731560 5.879561 38 H 11.217594 11.002643 8.605319 7.405466 7.369499 39 H 13.435920 13.014558 10.605664 9.483119 9.308589 40 H 12.417389 11.380477 9.210854 8.390234 7.932190 41 H 9.948688 8.986622 6.786905 5.913911 5.502162 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610251 3.885672 23 C 4.788629 5.656896 6.389661 6.669595 6.161575 24 C 4.880501 5.632732 6.062408 6.221653 5.788344 25 C 6.132398 6.712391 6.954229 7.133692 6.846960 26 C 7.190435 7.746760 8.098670 8.397979 8.142795 27 C 8.396739 8.852404 9.070926 9.366349 9.200255 28 C 8.689683 9.057744 9.053351 9.246473 9.153802 29 C 7.843683 8.196935 8.050619 8.119781 8.027977 30 C 6.538209 6.990969 6.941598 6.986814 6.796266 31 C 10.051288 10.348532 10.260623 10.456207 10.431046 32 H 5.705344 6.392953 7.101174 6.700073 5.841432 33 H 5.500760 6.100505 5.994811 4.900386 3.901555 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437492 7.258112 7.640155 7.172852 38 H 7.230315 7.850283 8.384921 8.760405 8.453137 39 H 9.249811 9.700147 9.989596 10.349434 10.190775 40 H 8.343253 8.616657 8.292854 8.270903 8.245890 41 H 5.999499 6.438495 6.245584 6.145856 5.942168 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820177 7.723170 6.625476 5.704715 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014563 6.460577 8.787327 8.611685 9.788200 34 H 2.965313 3.098463 4.346624 4.736679 6.078044 35 H 4.883921 5.320165 6.782426 6.368733 7.078876 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227601 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670399 2.141893 42 H 2.762176 4.151190 6.480619 6.206922 7.346847 43 H 3.051762 4.063337 6.029630 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407780 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654241 12.787016 11.411519 33 H 11.074266 12.194209 12.177211 11.026448 9.779187 34 H 6.994280 8.272498 8.735499 8.028469 6.704210 35 H 8.162275 9.020943 8.932700 7.958715 6.975390 36 H 6.258321 7.315371 7.290562 6.190823 4.903139 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624819 9.730532 9.738331 8.632227 7.368968 43 H 8.453575 9.654850 9.879100 8.944818 7.635878 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127858 5.620326 6.061140 0.000000 35 H 10.054899 8.139813 6.990102 4.186910 0.000000 36 H 8.604304 6.918890 4.896918 3.974030 5.129432 37 H 6.632314 9.730597 9.760251 5.052149 7.595446 38 H 4.580447 11.775507 11.294097 6.874495 8.503293 39 H 2.671845 14.059698 13.176112 9.046101 9.917015 40 H 2.673134 13.268599 11.201473 8.646794 8.143584 41 H 4.596565 10.791825 8.889439 6.311321 6.326962 42 H 11.039580 5.196829 2.577239 4.782186 6.219360 43 H 11.231940 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622512 2.247656 0.000000 39 H 8.319432 4.699712 2.453089 0.000000 40 H 6.500063 6.336050 4.949236 4.294403 0.000000 41 H 4.083725 4.785590 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875051 10.707106 8.879281 43 H 3.185548 6.905734 8.517573 10.538193 9.360251 41 42 43 41 H 0.000000 42 H 6.531228 0.000000 43 H 6.982739 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986694923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000046 0.000036 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3315 2662. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2430 2265. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000827 0.000000161 -0.000000285 2 9 0.000000343 0.000001474 -0.000000269 3 9 0.000001035 -0.000000252 0.000000340 4 8 -0.000000471 -0.000000103 -0.000000120 5 1 -0.000000513 -0.000000138 -0.000000125 6 7 0.000000451 -0.000000565 0.000000148 7 7 -0.000000183 -0.000000292 0.000000053 8 7 0.000000109 -0.000000693 0.000000241 9 7 -0.000000143 -0.000000091 -0.000000069 10 7 -0.000000128 0.000000015 -0.000000017 11 6 -0.000000011 -0.000000303 0.000000077 12 6 0.000000552 -0.000000678 0.000000410 13 6 0.000000094 -0.000000709 0.000000217 14 6 -0.000000040 -0.000000270 0.000000104 15 6 0.000000290 0.000000082 0.000000090 16 6 0.000000243 0.000000639 -0.000000091 17 6 0.000000570 0.000001050 -0.000000095 18 6 0.000000985 0.000000971 0.000000061 19 6 0.000001049 0.000000557 0.000000194 20 6 0.000000935 0.000000042 0.000000286 21 6 0.000000082 -0.000000231 0.000000053 22 6 -0.000000263 -0.000000081 -0.000000083 23 6 -0.000000910 0.000000151 -0.000000315 24 6 -0.000000513 0.000000048 -0.000000158 25 6 -0.000000450 0.000000040 -0.000000123 26 6 -0.000000779 0.000000151 -0.000000253 27 6 -0.000000703 0.000000165 -0.000000253 28 6 -0.000000267 0.000000031 -0.000000098 29 6 0.000000067 -0.000000109 0.000000067 30 6 -0.000000015 -0.000000078 0.000000027 31 6 -0.000000193 -0.000000001 -0.000000097 32 1 -0.000000185 -0.000000144 -0.000000019 33 1 0.000000870 -0.000000807 0.000000465 34 1 -0.000000194 0.000000734 -0.000000242 35 1 0.000001233 0.000001202 0.000000058 36 1 0.000000310 -0.000000508 0.000000211 37 1 -0.000001238 0.000000309 -0.000000441 38 1 -0.000001142 0.000000290 -0.000000416 39 1 -0.000001005 0.000000276 -0.000000369 40 1 0.000000436 -0.000000242 0.000000186 41 1 0.000000296 -0.000000216 0.000000138 42 1 0.000000423 -0.000000884 0.000000340 43 1 -0.000000203 -0.000000995 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000018 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities 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= 1.91D-11 DEPred=-5.03D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.07738680D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95673 0.04327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.136356D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683765 5.295346 7.292387 2 9 0 -1.137265 7.903252 3.757334 3 9 0 3.818431 9.714445 3.897110 4 8 0 3.133876 5.686788 4.876767 5 1 0 3.390464 5.429204 3.965282 6 7 0 5.357703 7.367975 0.980743 7 7 0 4.538691 5.974602 2.543793 8 7 0 5.011180 7.105358 3.122092 9 7 0 2.005100 7.550189 8.468286 10 7 0 -0.404160 9.354713 15.459128 11 6 0 4.766622 6.183698 1.261120 12 6 0 5.489152 7.921439 2.171405 13 6 0 4.924871 7.275113 4.562740 14 6 0 3.516372 7.001186 5.052425 15 6 0 2.372893 8.051384 4.906467 16 6 0 1.033184 7.531594 4.539906 17 6 0 0.076967 8.365129 4.097090 18 6 0 0.271833 9.797721 4.214296 19 6 0 1.548548 10.216208 4.189065 20 6 0 2.585756 9.405059 4.366241 21 6 0 3.014532 7.630059 6.283710 22 6 0 2.263963 6.939210 7.351955 23 6 0 1.049635 5.495462 8.874057 24 6 0 1.314165 6.747661 9.348833 25 6 0 0.937960 7.291318 10.666855 26 6 0 0.268599 6.512032 11.616503 27 6 0 -0.078807 7.037736 12.848021 28 6 0 0.241599 8.363920 13.153338 29 6 0 0.910873 9.151719 12.213471 30 6 0 1.253482 8.616093 10.983780 31 6 0 -0.115843 8.912707 14.429327 32 1 0 4.496784 5.456332 0.509066 33 1 0 5.909615 8.892054 2.388618 34 1 0 0.829916 6.474731 4.644884 35 1 0 -0.578272 10.414992 4.498048 36 1 0 3.615474 8.436284 6.690829 37 1 0 0.527491 4.685063 9.359738 38 1 0 0.014657 5.481158 11.398166 39 1 0 -0.597121 6.426412 13.577585 40 1 0 1.158938 10.179851 12.450710 41 1 0 1.771760 9.219601 10.249472 42 1 0 5.255212 8.280378 4.805178 43 1 0 5.586406 6.550825 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220726 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163766 4.307098 0.981322 0.000000 6 N 7.591473 7.083826 4.047280 4.790700 4.066490 7 N 5.582216 6.116277 4.041864 2.738450 1.906965 8 N 5.633755 6.232459 2.971639 2.935217 2.479351 9 N 2.563262 5.673815 5.372878 4.200643 5.166707 10 N 9.355936 11.814235 12.314217 11.745541 12.724672 11 C 6.831497 6.636553 4.507070 3.998210 3.126590 12 C 6.899405 6.813583 2.997372 4.226107 3.719372 13 C 4.677095 6.147579 2.760002 2.414343 2.473609 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709886 3.696438 2.423665 2.484208 2.965992 16 C 3.605581 2.336963 3.596613 2.815971 3.210453 17 C 4.713309 1.342805 3.982360 4.138369 4.429028 18 C 5.633788 2.404866 3.561727 5.052714 5.373249 19 C 5.819259 3.570679 2.342941 4.847870 5.134018 20 C 5.125003 4.060428 1.354730 3.792969 4.076242 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063071 7.087739 4.512094 5.438744 24 C 2.544561 6.213675 6.692864 4.943295 5.918781 25 C 3.990885 7.240338 7.745844 6.397005 7.375183 26 C 4.709671 8.104226 9.079966 7.369863 8.334251 27 C 6.083392 9.192935 10.122847 8.699844 9.670898 28 C 6.771022 9.507806 10.014759 9.167002 10.146344 29 C 6.299686 8.789755 8.827934 8.412771 9.382863 30 C 4.983863 7.644955 7.616182 7.029390 7.998892 31 C 8.201207 10.768181 11.271596 10.593329 11.572607 32 H 7.345232 6.948465 5.483660 4.581205 3.629064 33 H 7.405476 7.246353 2.706460 4.916233 4.563258 34 H 3.021469 2.588092 4.470585 2.445987 2.848050 35 H 6.255870 2.677680 4.492537 6.023237 6.394747 36 H 3.736156 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281451 6.152277 38 H 4.435975 8.097887 9.415692 7.231905 8.163733 39 H 6.781259 9.945358 11.136420 9.495874 10.454264 40 H 7.123351 9.275248 8.969591 9.025109 9.977517 41 H 4.914456 7.234850 6.692252 6.572830 7.515209 42 H 5.277486 6.488757 2.223843 3.351403 3.508833 43 H 4.675126 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633338 6.149486 0.000000 10 N 15.708909 14.235968 13.659720 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606470 13 C 3.609249 2.432409 1.453180 4.884057 12.306688 14 C 4.483707 2.896937 2.443663 3.775375 11.367019 15 C 4.978699 3.819153 3.322577 3.615664 10.989510 16 C 5.603202 4.324034 4.244565 4.046868 11.163294 17 C 6.212254 5.294745 5.184988 4.846564 11.415194 18 C 6.498123 5.967654 5.559059 5.113907 11.273840 19 C 5.737196 5.444180 4.775525 5.062394 11.470377 20 C 4.826490 4.347794 3.566401 4.539215 11.488875 21 C 5.803499 4.364697 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167336 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576080 2.457541 5.387464 26 C 11.821633 10.041742 9.746750 3.742256 4.826925 27 C 13.057450 11.341458 10.977533 4.877228 3.506011 28 C 13.241545 11.693429 11.178496 5.071667 2.591397 29 C 12.211889 10.805453 10.181026 4.217659 3.507820 30 C 10.884080 9.434165 8.843572 2.833513 4.829293 31 C 14.601723 13.098208 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522949 34 H 5.892764 4.291820 4.494391 4.141989 11.259001 35 H 7.542648 7.051204 6.639948 5.535675 11.013618 36 H 6.064795 4.910206 4.056507 2.556916 9.689377 37 H 10.036759 8.013098 8.054161 3.344692 7.737969 38 H 11.858791 9.955415 9.802891 4.102067 5.627721 39 H 13.965204 12.178886 11.884080 5.842891 3.486026 40 H 12.533811 11.280685 10.550610 4.846732 3.489227 41 H 10.109246 8.807010 8.109465 2.452348 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111537 43 H 4.152065 2.772481 2.082459 5.053927 12.336900 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061366 3.900196 2.590412 1.483027 17 C 5.898663 5.761672 4.990705 3.821323 2.454547 18 C 6.479624 5.908829 5.304312 4.364642 2.818376 19 C 5.932116 4.986510 4.493243 3.867052 2.425010 20 C 4.977461 3.930413 3.169660 2.667490 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063997 4.791332 4.901583 24 C 8.811845 8.385925 6.018478 4.834575 4.749233 25 C 10.215347 9.658316 7.290812 6.184999 5.984881 26 C 11.294865 10.883496 8.486385 7.339920 7.198767 27 C 12.588242 12.073659 9.681891 8.584752 8.372968 28 C 12.909456 12.179305 9.844639 8.843415 8.523554 29 C 11.984571 11.104834 8.841240 7.917955 7.532633 30 C 10.620208 9.802113 7.517119 6.550540 6.205298 31 C 14.306908 13.515000 11.200002 10.235878 9.880311 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049551 4.422069 34 H 5.199251 5.469876 4.173249 2.767722 2.221494 35 H 7.546485 6.960223 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004034 5.731560 5.879562 38 H 11.217595 11.002645 8.605319 7.405466 7.369498 39 H 13.435921 13.014560 10.605664 9.483119 9.308588 40 H 12.417388 11.380478 9.210853 8.390234 7.932191 41 H 9.948687 8.986624 6.786904 5.913911 5.502163 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647860 22 C 3.126238 4.172571 4.688771 4.610251 3.885673 23 C 4.788630 5.656897 6.389662 6.669596 6.161576 24 C 4.880500 5.632731 6.062408 6.221652 5.788344 25 C 6.132398 6.712391 6.954229 7.133692 6.846960 26 C 7.190433 7.746758 8.098669 8.397978 8.142795 27 C 8.396738 8.852403 9.070925 9.366349 9.200255 28 C 8.689683 9.057745 9.053352 9.246474 9.153803 29 C 7.843684 8.196937 8.050621 8.119782 8.027978 30 C 6.538210 6.990971 6.941599 6.986815 6.796267 31 C 10.051288 10.348533 10.260624 10.456207 10.431047 32 H 5.705340 6.392949 7.101168 6.700068 5.841427 33 H 5.500770 6.100517 5.994824 4.900398 3.901565 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437493 7.258113 7.640156 7.172853 38 H 7.230313 7.850279 8.384918 8.760403 8.453136 39 H 9.249810 9.700145 9.989594 10.349433 10.190775 40 H 8.343255 8.616660 8.292858 8.270906 8.245892 41 H 5.999501 6.438498 6.245587 6.145859 5.942171 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975368 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473245 5.510026 4.953702 3.761422 2.419473 30 C 5.115098 4.125914 3.772377 2.483501 1.398222 31 C 8.820176 7.723170 6.625476 5.704715 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014567 6.460580 8.787330 8.611688 9.788203 34 H 2.965313 3.098462 4.346625 4.736678 6.078044 35 H 4.883921 5.320164 6.782426 6.368732 7.078875 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306718 4.853567 2.728097 2.737246 2.159626 39 H 8.227602 6.870752 5.069680 4.651727 3.402483 40 H 6.926511 6.141672 5.894734 4.628786 3.402145 41 H 4.449539 3.719953 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206921 7.346847 43 H 3.051762 4.063337 6.029629 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787015 11.411518 33 H 11.074269 12.194212 12.177214 11.026450 9.779190 34 H 6.994279 8.272498 8.735499 8.028470 6.704211 35 H 8.162272 9.020941 8.932700 7.958716 6.975391 36 H 6.258321 7.315371 7.290562 6.190823 4.903138 37 H 2.915104 4.250975 5.292176 5.314301 4.314809 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624819 9.730531 9.738330 8.632226 7.368967 43 H 8.453575 9.654851 9.879099 8.944817 7.635877 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127858 5.620324 6.061149 0.000000 35 H 10.054899 8.139808 6.990115 4.186910 0.000000 36 H 8.604304 6.918888 4.896921 3.974030 5.129432 37 H 6.632314 9.730598 9.760253 5.052150 7.595448 38 H 4.580447 11.775508 11.294100 6.874493 8.503288 39 H 2.671845 14.059699 13.176115 9.046100 9.917012 40 H 2.673134 13.268598 11.201475 8.646796 8.143587 41 H 4.596565 10.791824 8.889441 6.311323 6.326965 42 H 11.039579 5.196828 2.577238 4.782186 6.219360 43 H 11.231939 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622512 2.247656 0.000000 39 H 8.319432 4.699712 2.453089 0.000000 40 H 6.500063 6.336050 4.949236 4.294403 0.000000 41 H 4.083725 4.785590 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875051 10.707106 8.879280 43 H 3.185547 6.905733 8.517575 10.538194 9.360249 41 42 43 41 H 0.000000 42 H 6.531226 0.000000 43 H 6.982737 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986462176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000004 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2031 751. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 0.000000135 -0.000000296 2 9 0.000000400 0.000001489 -0.000000253 3 9 0.000001162 -0.000000220 0.000000339 4 8 -0.000000492 -0.000000101 -0.000000139 5 1 -0.000000486 -0.000000107 -0.000000095 6 7 0.000000383 -0.000000467 0.000000269 7 7 -0.000000088 -0.000000454 0.000000017 8 7 0.000000157 -0.000000586 0.000000219 9 7 -0.000000117 -0.000000136 -0.000000038 10 7 -0.000000135 -0.000000010 -0.000000079 11 6 0.000000012 -0.000000360 0.000000126 12 6 0.000000496 -0.000000622 0.000000267 13 6 0.000000082 -0.000000746 0.000000196 14 6 -0.000000070 -0.000000258 0.000000106 15 6 0.000000341 0.000000037 0.000000017 16 6 0.000000201 0.000000665 -0.000000100 17 6 0.000000514 0.000001064 -0.000000114 18 6 0.000001002 0.000000895 0.000000110 19 6 0.000001099 0.000000638 0.000000193 20 6 0.000000739 -0.000000003 0.000000298 21 6 0.000000056 -0.000000269 0.000000076 22 6 -0.000000222 -0.000000059 -0.000000043 23 6 -0.000000911 0.000000185 -0.000000345 24 6 -0.000000498 0.000000063 -0.000000130 25 6 -0.000000430 0.000000031 -0.000000116 26 6 -0.000000763 0.000000175 -0.000000327 27 6 -0.000000726 0.000000048 -0.000000276 28 6 -0.000000262 -0.000000008 -0.000000141 29 6 0.000000132 -0.000000042 -0.000000043 30 6 -0.000000001 -0.000000135 0.000000005 31 6 -0.000000240 0.000000106 0.000000141 32 1 -0.000000181 -0.000000155 -0.000000017 33 1 0.000000833 -0.000000822 0.000000474 34 1 -0.000000192 0.000000722 -0.000000235 35 1 0.000001234 0.000001194 0.000000036 36 1 0.000000298 -0.000000485 0.000000209 37 1 -0.000001251 0.000000325 -0.000000446 38 1 -0.000001115 0.000000288 -0.000000394 39 1 -0.000000984 0.000000265 -0.000000330 40 1 0.000000395 -0.000000203 0.000000189 41 1 0.000000250 -0.000000207 0.000000130 42 1 0.000000432 -0.000000858 0.000000348 43 1 -0.000000200 -0.000001013 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities 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 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.41006363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93292 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00333 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.692857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295345 7.292380 2 9 0 -1.137252 7.903305 3.757337 3 9 0 3.818467 9.714444 3.897143 4 8 0 3.133861 5.686785 4.876760 5 1 0 3.390453 5.429199 3.965277 6 7 0 5.357673 7.367971 0.980736 7 7 0 4.538691 5.974583 2.543790 8 7 0 5.011176 7.105341 3.122089 9 7 0 2.005110 7.550179 8.468289 10 7 0 -0.404191 9.354719 15.459114 11 6 0 4.766607 6.183687 1.261116 12 6 0 5.489129 7.921431 2.171400 13 6 0 4.924874 7.275089 4.562738 14 6 0 3.516373 7.001177 5.052425 15 6 0 2.372906 8.051389 4.906473 16 6 0 1.033192 7.531617 4.539908 17 6 0 0.076986 8.365166 4.097097 18 6 0 0.271868 9.797754 4.214312 19 6 0 1.548588 10.216231 4.189085 20 6 0 2.585784 9.405066 4.366260 21 6 0 3.014543 7.630048 6.283714 22 6 0 2.263967 6.939202 7.351956 23 6 0 1.049623 5.495461 8.874051 24 6 0 1.314166 6.747655 9.348833 25 6 0 0.937961 7.291313 10.666855 26 6 0 0.268676 6.512001 11.616535 27 6 0 -0.078738 7.037709 12.848050 28 6 0 0.241586 8.363920 13.153332 29 6 0 0.910787 9.151744 12.213434 30 6 0 1.253404 8.616115 10.983746 31 6 0 -0.115866 8.912711 14.429316 32 1 0 4.496770 5.456321 0.509061 33 1 0 5.909583 8.892050 2.388612 34 1 0 0.829912 6.474756 4.644881 35 1 0 -0.578231 10.415033 4.498064 36 1 0 3.615492 8.436266 6.690836 37 1 0 0.527462 4.685069 9.359726 38 1 0 0.014803 5.481104 11.398228 39 1 0 -0.596994 6.426365 13.577639 40 1 0 1.158789 10.179897 12.450645 41 1 0 1.771627 9.219642 10.249414 42 1 0 5.255229 8.280348 4.805181 43 1 0 5.586403 6.550790 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967671 5.278155 0.000000 4 O 2.844515 4.940493 4.201235 0.000000 5 H 3.741707 5.163773 4.307106 0.981321 0.000000 6 N 7.591465 7.083795 4.047285 4.790692 4.066482 7 N 5.582219 6.116290 4.041887 2.738453 1.906966 8 N 5.633754 6.232451 2.971646 2.935215 2.479347 9 N 2.563262 5.673818 5.372866 4.200643 5.166706 10 N 9.355936 11.814210 12.314196 11.745542 12.724673 11 C 6.831495 6.636548 4.507090 3.998207 3.126586 12 C 6.899397 6.813549 2.997365 4.226098 3.719363 13 C 4.677096 6.147577 2.760001 2.414342 2.473605 14 C 3.359430 4.913992 2.964415 1.380145 1.915427 15 C 3.709888 3.696437 2.423664 2.484207 2.965995 16 C 3.605585 2.336963 3.596615 2.815970 3.210459 17 C 4.713315 1.342805 3.982363 4.138368 4.429034 18 C 5.633792 2.404866 3.561727 5.052713 5.373254 19 C 5.819263 3.570681 2.342941 4.847872 5.134026 20 C 5.125003 4.060427 1.354730 3.792969 4.076248 21 C 2.870411 4.867715 3.269055 2.402088 3.218726 22 C 1.744267 5.041733 4.696187 2.907208 3.875394 23 C 1.715764 6.063076 7.087731 4.512094 5.438744 24 C 2.544561 6.213679 6.692853 4.943295 5.918781 25 C 3.990885 7.240337 7.745830 6.397005 7.375183 26 C 4.709671 8.104280 9.079960 7.369860 8.334249 27 C 6.083392 9.192974 10.122839 8.699842 9.670897 28 C 6.771022 9.507790 10.014741 9.167003 10.146344 29 C 6.299686 8.789689 8.827906 8.412774 9.382866 30 C 4.983863 7.644889 7.616155 7.029393 7.998895 31 C 8.201208 10.768160 11.271576 10.593330 11.572608 32 H 7.345231 6.948470 5.483685 4.581204 3.629063 33 H 7.405464 7.246303 2.706430 4.916222 4.563247 34 H 3.021474 2.588092 4.470588 2.445986 2.848055 35 H 6.255875 2.677678 4.492537 6.023236 6.394752 36 H 3.736157 5.610529 3.078905 3.329037 4.064698 37 H 2.446090 6.671962 8.121893 5.281452 6.152278 38 H 4.435975 8.097993 9.415694 7.231899 8.163728 39 H 6.781259 9.945429 11.136417 9.495870 10.454261 40 H 7.123351 9.275143 8.969556 9.025114 9.977521 41 H 4.914456 7.234735 6.692215 6.572836 7.515214 42 H 5.277487 6.488756 2.223836 3.351402 3.508829 43 H 4.675128 6.978204 3.801612 2.605729 2.691899 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205872 6.633343 6.149486 0.000000 10 N 15.708904 14.235976 13.659725 7.611355 0.000000 11 C 1.352960 1.319440 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206042 14.606467 13 C 3.609249 2.432407 1.453180 4.884059 12.306698 14 C 4.483700 2.896943 2.443661 3.775374 11.367021 15 C 4.978685 3.819165 3.322574 3.615663 10.989503 16 C 5.603180 4.324046 4.244559 4.046869 11.163280 17 C 6.212227 5.294759 5.184981 4.846565 11.415173 18 C 6.498097 5.967668 5.559053 5.113907 11.273815 19 C 5.737178 5.444198 4.775524 5.062393 11.470357 20 C 4.826479 4.347811 3.566402 4.539210 11.488859 21 C 5.803492 4.364703 3.775942 2.407842 9.942343 22 C 7.095583 5.405860 5.046438 1.298653 8.870163 23 C 9.185315 7.243988 7.167335 2.302057 7.769845 24 C 9.314493 7.569928 7.250390 1.377245 6.861856 25 C 10.647094 8.982384 8.576080 2.457541 5.387464 26 C 11.821624 10.041741 9.746742 3.742254 4.826925 27 C 13.057441 11.341458 10.977528 4.877228 3.506010 28 C 13.241538 11.693435 11.178499 5.071668 2.591397 29 C 12.211885 10.805464 10.181036 4.217660 3.507821 30 C 10.884075 9.434176 8.843582 2.833514 4.829293 31 C 14.601717 13.098215 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146983 3.227234 2.130130 7.349014 14.522941 34 H 5.892742 4.291830 4.494386 4.141990 11.258989 35 H 7.542622 7.051219 6.639943 5.535677 11.013590 36 H 6.064791 4.910211 4.056507 2.556916 9.689381 37 H 10.036751 8.013101 8.054162 3.344691 7.737967 38 H 11.858779 9.955408 9.802875 4.102064 5.627721 39 H 13.965194 12.178884 11.884070 5.842890 3.486026 40 H 12.533808 11.280700 10.550627 4.846734 3.489228 41 H 10.109243 8.807026 8.109483 2.452351 5.647424 42 H 3.933103 3.308152 2.067125 4.951241 12.111548 43 H 4.152069 2.772470 2.082458 5.053931 12.336919 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480936 2.540598 0.000000 14 C 4.074972 3.610947 1.516145 0.000000 15 C 4.744128 4.148296 2.689487 1.559412 0.000000 16 C 5.148378 5.061341 3.900195 2.590412 1.483026 17 C 5.898660 5.761641 4.990703 3.821323 2.454546 18 C 6.479624 5.908798 5.304310 4.364641 2.818375 19 C 5.932122 4.986484 4.493244 3.867054 2.425012 20 C 4.977469 3.930394 3.169660 2.667490 1.472953 21 C 5.512548 4.808286 2.595597 1.470845 1.576711 22 C 6.628149 6.180988 3.869494 2.619200 2.688720 23 C 8.499789 8.397624 6.063998 4.791333 4.901584 24 C 8.811843 8.385917 6.018480 4.834575 4.749233 25 C 10.215346 9.658309 7.290815 6.184999 5.984879 26 C 11.294861 10.883483 8.486374 7.339917 7.198780 27 C 12.588240 12.073648 9.681884 8.584750 8.372978 28 C 12.909456 12.179299 9.844646 8.843415 8.523549 29 C 11.984573 11.104834 8.841260 7.917958 7.532613 30 C 10.620210 9.802112 7.517140 6.550544 6.205276 31 C 14.306908 13.514996 11.200011 10.235879 9.880304 32 H 1.080490 3.134472 4.463573 4.897949 5.530136 33 H 3.148472 1.079844 2.882887 4.049537 4.422038 34 H 5.199246 5.469852 4.173248 2.767723 2.221493 35 H 7.546484 6.960192 6.336213 5.359805 3.803002 36 H 5.990079 4.919438 2.755289 2.180297 2.208190 37 H 9.263028 9.314731 7.004037 5.731561 5.879561 38 H 11.217589 11.002627 8.605295 7.405460 7.369525 39 H 13.435917 13.014546 10.605650 9.483116 9.308605 40 H 12.417391 11.380483 9.210884 8.390240 7.932160 41 H 9.948691 8.986629 6.786939 5.913918 5.502125 42 H 4.146702 2.668395 1.085569 2.172793 2.893177 43 H 3.889197 3.185379 1.093144 2.118472 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412675 1.450526 0.000000 19 C 2.756058 2.366541 1.343790 0.000000 20 C 2.439366 2.729086 2.351914 1.328591 0.000000 21 C 2.641268 3.735095 4.062467 3.636596 2.647858 22 C 3.126241 4.172574 4.688773 4.610254 3.885670 23 C 4.788632 5.656901 6.389664 6.669598 6.161573 24 C 4.880502 5.632734 6.062409 6.221653 5.788339 25 C 6.132396 6.712389 6.954225 7.133688 6.846953 26 C 7.190462 7.746801 8.098709 8.398006 8.142807 27 C 8.396758 8.852434 9.070955 9.366369 9.200262 28 C 8.689674 9.057731 9.053335 9.246460 9.153790 29 C 7.843646 8.196881 8.050559 8.119735 8.027946 30 C 6.538171 6.990914 6.941537 6.986768 6.796234 31 C 10.051276 10.348515 10.260602 10.456190 10.431032 32 H 5.705345 6.392955 7.101177 6.700082 5.841442 33 H 5.500731 6.100469 5.994773 4.900351 3.901527 34 H 1.081341 2.107277 3.396928 3.837040 3.427453 35 H 3.303410 2.189073 1.088218 2.158321 3.323913 36 H 3.480395 4.387888 4.377972 3.701232 2.720758 37 H 5.620431 6.437493 7.258110 7.640155 7.172849 38 H 7.230371 7.850363 8.384999 8.760460 8.453164 39 H 9.249847 9.700200 9.989649 10.349471 10.190792 40 H 8.343195 8.616572 8.292759 8.270830 8.245844 41 H 5.999431 6.438397 6.245475 6.145773 5.942116 42 H 4.296111 5.227120 5.242665 4.226867 2.929774 43 H 4.684980 5.877454 6.283102 5.520170 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587593 2.540019 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270475 2.796068 29 C 6.473246 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625476 5.704715 4.230319 32 H 6.345762 7.349119 9.047509 9.483568 10.918474 33 H 5.014551 6.460566 8.787318 8.611675 9.788191 34 H 2.965314 3.098465 4.346628 4.736681 6.078043 35 H 4.883923 5.320169 6.782430 6.368735 7.078873 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728099 2.737246 2.159626 39 H 8.227600 6.870752 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762178 4.151191 6.480620 6.206923 7.346850 43 H 3.051765 4.063340 6.029633 6.067316 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654241 12.787015 11.411518 33 H 11.074251 12.194196 12.177204 11.026446 9.779186 34 H 6.994307 8.272518 8.735491 8.028437 6.704177 35 H 8.162324 9.020980 8.932683 7.958643 6.975318 36 H 6.258313 7.315366 7.290564 6.190834 4.903150 37 H 2.915105 4.250976 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730524 9.738338 8.632249 7.368990 43 H 8.453558 9.654840 9.879114 8.944855 7.635915 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464213 4.163290 0.000000 34 H 10.127848 5.620326 6.061115 0.000000 35 H 10.054875 8.139816 6.990064 4.186909 0.000000 36 H 8.604308 6.918892 4.896910 3.974030 5.129432 37 H 6.632313 9.730596 9.760243 5.052150 7.595446 38 H 4.580448 11.775508 11.294076 6.874550 8.503388 39 H 2.671845 14.059699 13.176095 9.046136 9.917082 40 H 2.673134 13.268598 11.201477 8.646744 8.143467 41 H 4.596566 10.791824 8.889444 6.311262 6.326833 42 H 11.039589 5.196829 2.577239 4.782185 6.219361 43 H 11.231957 4.791804 3.555730 4.773910 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622498 2.247661 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500079 6.336047 4.949237 4.294403 0.000000 41 H 4.083748 4.785587 4.287524 4.948721 2.478523 42 H 2.503746 7.484764 8.875027 10.707091 8.879314 43 H 3.185553 6.905739 8.517533 10.538169 9.360306 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982801 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990756623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000059 0.000049 -0.000032 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2257 2136. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000704 0.000000184 -0.000000296 2 9 0.000000442 0.000001546 -0.000000238 3 9 0.000000887 -0.000000283 0.000000345 4 8 -0.000000500 -0.000000010 0.000000107 5 1 -0.000000472 -0.000000289 -0.000000413 6 7 0.000000403 -0.000000667 0.000000439 7 7 -0.000000286 -0.000000293 0.000000108 8 7 0.000000193 -0.000000722 0.000000244 9 7 -0.000000149 -0.000000077 -0.000000021 10 7 -0.000000168 0.000000114 0.000000132 11 6 0.000000112 -0.000000130 -0.000000164 12 6 0.000000578 -0.000000615 0.000000192 13 6 0.000000126 -0.000000618 0.000000242 14 6 -0.000000099 -0.000000511 0.000000157 15 6 0.000000379 0.000000341 0.000000349 16 6 0.000000199 0.000000557 -0.000000157 17 6 0.000000458 0.000000863 -0.000000095 18 6 0.000001031 0.000001233 -0.000000070 19 6 0.000001221 0.000000021 0.000000414 20 6 0.000000928 0.000000404 0.000000059 21 6 0.000000137 -0.000000069 -0.000000131 22 6 -0.000000519 -0.000000125 -0.000000033 23 6 -0.000001005 0.000000159 -0.000000243 24 6 -0.000000497 0.000000017 -0.000000219 25 6 -0.000000473 0.000000002 -0.000000181 26 6 -0.000000845 0.000000185 -0.000000112 27 6 -0.000000685 0.000000235 -0.000000341 28 6 -0.000000254 0.000000151 -0.000000076 29 6 0.000000011 -0.000000316 0.000000098 30 6 0.000000021 0.000000066 0.000000107 31 6 -0.000000102 -0.000000214 -0.000000393 32 1 -0.000000203 -0.000000164 0.000000012 33 1 0.000000884 -0.000000894 0.000000437 34 1 -0.000000209 0.000000684 -0.000000212 35 1 0.000001148 0.000001218 0.000000068 36 1 0.000000368 -0.000000546 0.000000263 37 1 -0.000001201 0.000000323 -0.000000432 38 1 -0.000001116 0.000000272 -0.000000423 39 1 -0.000000978 0.000000271 -0.000000381 40 1 0.000000440 -0.000000229 0.000000172 41 1 0.000000289 -0.000000233 0.000000153 42 1 0.000000457 -0.000000860 0.000000330 43 1 -0.000000245 -0.000000981 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001546 RMS 0.000000496 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 0.000000068 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.86D-11 DEPred=-2.69D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.36336272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00333 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 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3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000018 0.000004 NO Predicted change in Energy=-1.522257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295346 7.292383 2 9 0 -1.137261 7.903287 3.757338 3 9 0 3.818449 9.714440 3.897114 4 8 0 3.133863 5.686786 4.876762 5 1 0 3.390448 5.429203 3.965276 6 7 0 5.357706 7.367966 0.980743 7 7 0 4.538679 5.974597 2.543789 8 7 0 5.011179 7.105346 3.122092 9 7 0 2.005099 7.550187 8.468285 10 7 0 -0.404171 9.354712 15.459124 11 6 0 4.766614 6.183694 1.261117 12 6 0 5.489159 7.921426 2.171407 13 6 0 4.924870 7.275098 4.562740 14 6 0 3.516369 7.001181 5.052424 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033185 7.531611 4.539907 17 6 0 0.076975 8.365154 4.097095 18 6 0 0.271852 9.797744 4.214304 19 6 0 1.548571 10.216221 4.189074 20 6 0 2.585772 9.405063 4.366247 21 6 0 3.014535 7.630055 6.283711 22 6 0 2.263960 6.939208 7.351954 23 6 0 1.049627 5.495462 8.874053 24 6 0 1.314162 6.747659 9.348831 25 6 0 0.937957 7.291316 10.666854 26 6 0 0.268653 6.512010 11.616526 27 6 0 -0.078755 7.037715 12.848043 28 6 0 0.241593 8.363918 13.153336 29 6 0 0.910812 9.151736 12.213446 30 6 0 1.253423 8.616110 10.983756 31 6 0 -0.115852 8.912706 14.429324 32 1 0 4.496770 5.456332 0.509061 33 1 0 5.909631 8.892036 2.388622 34 1 0 0.829910 6.474748 4.644883 35 1 0 -0.578247 10.415021 4.498059 36 1 0 3.615484 8.436273 6.690833 37 1 0 0.527476 4.685066 9.359732 38 1 0 0.014761 5.481120 11.398210 39 1 0 -0.597025 6.426376 13.577626 40 1 0 1.158833 10.179883 12.450666 41 1 0 1.771660 9.219632 10.249431 42 1 0 5.255219 8.280361 4.805181 43 1 0 5.586400 6.550805 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163766 4.307098 0.981322 0.000000 6 N 7.591473 7.083829 4.047280 4.790700 4.066491 7 N 5.582214 6.116277 4.041862 2.738450 1.906965 8 N 5.633753 6.232460 2.971638 2.935217 2.479352 9 N 2.563262 5.673811 5.372880 4.200644 5.166707 10 N 9.355936 11.814222 12.314219 11.745541 12.724672 11 C 6.831497 6.636555 4.507068 3.998210 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709888 3.696438 2.423666 2.484208 2.965992 16 C 3.605585 2.336963 3.596613 2.815971 3.210453 17 C 4.713314 1.342805 3.982360 4.138369 4.429028 18 C 5.633793 2.404867 3.561727 5.052715 5.373249 19 C 5.819262 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060428 1.354729 3.792969 4.076242 21 C 2.870410 4.867713 3.269065 2.402090 3.218727 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063075 7.087741 4.512093 5.438743 24 C 2.544561 6.213674 6.692866 4.943295 5.918780 25 C 3.990885 7.240335 7.745846 6.397005 7.375183 26 C 4.709670 8.104263 9.079974 7.369860 8.334248 27 C 6.083391 9.192963 10.122855 8.699841 9.670896 28 C 6.771022 9.507796 10.014762 9.167002 10.146344 29 C 6.299686 8.789709 8.827931 8.412774 9.382865 30 C 4.983863 7.644907 7.616179 7.029393 7.998895 31 C 8.201207 10.768169 11.271599 10.593329 11.572607 32 H 7.345231 6.948467 5.483658 4.581205 3.629064 33 H 7.405476 7.246357 2.706463 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255875 2.677680 4.492537 6.023237 6.394747 36 H 3.736155 5.610530 3.078924 3.329037 4.064699 37 H 2.446090 6.671965 8.121902 5.281450 6.152276 38 H 4.435974 8.097961 9.415704 7.231899 8.163728 39 H 6.781258 9.945410 11.136431 9.495870 10.454261 40 H 7.123350 9.275175 8.969584 9.025114 9.977520 41 H 4.914456 7.234767 6.692242 6.572835 7.515213 42 H 5.277484 6.488756 2.223843 3.351403 3.508834 43 H 4.675122 6.978205 3.801615 2.605730 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606473 13 C 3.609249 2.432409 1.453180 4.884058 12.306691 14 C 4.483708 2.896937 2.443663 3.775375 11.367020 15 C 4.978702 3.819153 3.322578 3.615662 10.989507 16 C 5.603205 4.324034 4.244566 4.046865 11.163287 17 C 6.212258 5.294745 5.184989 4.846560 11.415184 18 C 6.498126 5.967653 5.559060 5.113904 11.273831 19 C 5.737199 5.444179 4.775526 5.062391 11.470371 20 C 4.826491 4.347793 3.566401 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746744 3.742255 4.826925 27 C 13.057449 11.341454 10.977529 4.877228 3.506010 28 C 13.241546 11.693430 11.178498 5.071667 2.591397 29 C 12.211893 10.805457 10.181034 4.217660 3.507820 30 C 10.884083 9.434169 8.843580 2.833514 4.829292 31 C 14.601725 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522953 34 H 5.892767 4.291820 4.494392 4.141985 11.258994 35 H 7.542652 7.051204 6.639949 5.535671 11.013605 36 H 6.064796 4.910205 4.056507 2.556917 9.689379 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955406 9.802879 4.102065 5.627721 39 H 13.965202 12.178880 11.884071 5.842890 3.486026 40 H 12.533816 11.280692 10.550623 4.846733 3.489227 41 H 10.109251 8.807018 8.109479 2.452350 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111541 43 H 4.152065 2.772482 2.082459 5.053928 12.336905 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744128 4.148318 2.689486 1.559411 0.000000 16 C 5.148382 5.061369 3.900197 2.590412 1.483027 17 C 5.898665 5.761676 4.990705 3.821323 2.454547 18 C 6.479626 5.908832 5.304312 4.364642 2.818377 19 C 5.932116 4.986512 4.493242 3.867051 2.425010 20 C 4.977461 3.930415 3.169659 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688718 23 C 8.499792 8.397632 6.063995 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290812 6.184999 5.984880 26 C 11.294863 10.883492 8.486375 7.339917 7.198777 27 C 12.588241 12.073656 9.681883 8.584750 8.372976 28 C 12.909456 12.179307 9.844641 8.843415 8.523552 29 C 11.984573 11.104840 8.841252 7.917958 7.532620 30 C 10.620210 9.802119 7.517132 6.550544 6.205284 31 C 14.306909 13.515003 11.200005 10.235878 9.880308 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199252 5.469878 4.173249 2.767722 2.221494 35 H 7.546487 6.960226 6.336214 5.359805 3.803002 36 H 5.990078 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004033 5.731559 5.879563 38 H 11.217591 11.002637 8.605299 7.405460 7.369517 39 H 13.435919 13.014555 10.605651 9.483116 9.308602 40 H 12.417392 11.380489 9.210873 8.390239 7.932171 41 H 9.948691 8.986635 6.786928 5.913917 5.502137 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172569 4.688771 4.610250 3.885673 23 C 4.788632 5.656900 6.389666 6.669598 6.161578 24 C 4.880499 5.632731 6.062408 6.221653 5.788345 25 C 6.132396 6.712388 6.954227 7.133691 6.846960 26 C 7.190453 7.746788 8.098700 8.398000 8.142809 27 C 8.396753 8.852426 9.070950 9.366367 9.200267 28 C 8.689678 9.057737 9.053346 9.246470 9.153802 29 C 7.843658 8.196899 8.050582 8.119755 8.027964 30 C 6.538182 6.990931 6.941558 6.986785 6.796251 31 C 10.051282 10.348524 10.260616 10.456202 10.431045 32 H 5.705341 6.392950 7.101170 6.700068 5.841427 33 H 5.500774 6.100521 5.994829 4.900402 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387890 4.377976 3.701235 2.720765 37 H 5.620433 6.437496 7.258116 7.640158 7.172855 38 H 7.230353 7.850338 8.384977 8.760445 8.453161 39 H 9.249837 9.700186 9.989638 10.349465 10.190794 40 H 8.343215 8.616601 8.292793 8.270860 8.245867 41 H 5.999451 6.438426 6.245510 6.145802 5.942139 42 H 4.296111 5.227120 5.242665 4.226865 2.929772 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346626 4.736677 6.078041 35 H 4.883920 5.320164 6.782431 6.368732 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853566 2.728097 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074266 12.194210 12.177218 11.026459 9.779199 34 H 6.994297 8.272511 8.735493 8.028446 6.704185 35 H 8.162310 9.020972 8.932692 7.958667 6.975340 36 H 6.258315 7.315367 7.290564 6.190831 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624809 9.730523 9.738333 8.632240 7.368982 43 H 8.453557 9.654836 9.879102 8.944838 7.635899 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127851 5.620326 6.061152 0.000000 35 H 10.054888 8.139810 6.990120 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974030 5.129433 37 H 6.632312 9.730597 9.760254 5.052151 7.595451 38 H 4.580447 11.775507 11.294091 6.874531 8.503360 39 H 2.671844 14.059698 13.176109 9.046125 9.917065 40 H 2.673134 13.268597 11.201489 8.646760 8.143506 41 H 4.596565 10.791823 8.889456 6.311278 6.326871 42 H 11.039583 5.196828 2.577238 4.782185 6.219359 43 H 11.231943 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622501 2.247658 0.000000 39 H 8.319425 4.699712 2.453090 0.000000 40 H 6.500076 6.336047 4.949236 4.294402 0.000000 41 H 4.083743 4.785588 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875031 10.707092 8.879302 43 H 3.185546 6.905731 8.517539 10.538169 9.360283 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.982778 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986814483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000019 -0.000018 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2299 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 0.000000032 -0.000000273 2 9 0.000000413 0.000001502 -0.000000257 3 9 0.000000900 -0.000000320 0.000000465 4 8 -0.000000503 -0.000000202 -0.000000196 5 1 -0.000000473 0.000000012 0.000000034 6 7 0.000000442 -0.000000314 0.000000120 7 7 -0.000000007 -0.000000278 0.000000109 8 7 0.000000119 -0.000000544 0.000000140 9 7 -0.000000165 -0.000000057 0.000000156 10 7 -0.000000153 0.000000005 -0.000000032 11 6 -0.000000111 -0.000000543 0.000000188 12 6 0.000000477 -0.000000755 0.000000617 13 6 0.000000153 -0.000000788 0.000000016 14 6 -0.000000020 -0.000000175 -0.000000171 15 6 0.000000310 0.000000246 -0.000000305 16 6 0.000000251 0.000000695 -0.000000007 17 6 0.000000453 0.000000976 -0.000000102 18 6 0.000000985 0.000000754 0.000000123 19 6 0.000001486 0.000000632 0.000000193 20 6 0.000000798 -0.000000001 0.000000209 21 6 0.000000017 -0.000000235 0.000000197 22 6 -0.000000145 -0.000000194 0.000000006 23 6 -0.000000850 0.000000217 -0.000000355 24 6 -0.000000503 -0.000000003 -0.000000175 25 6 -0.000000386 0.000000015 -0.000000161 26 6 -0.000000776 0.000000151 -0.000000315 27 6 -0.000000694 0.000000108 -0.000000226 28 6 -0.000000296 -0.000000035 -0.000000078 29 6 0.000000097 -0.000000048 -0.000000006 30 6 0.000000001 -0.000000112 -0.000000009 31 6 -0.000000208 0.000000084 0.000000030 32 1 -0.000000182 -0.000000150 -0.000000063 33 1 0.000000819 -0.000000839 0.000000435 34 1 -0.000000194 0.000000698 -0.000000234 35 1 0.000001129 0.000001274 0.000000059 36 1 0.000000301 -0.000000432 0.000000236 37 1 -0.000001248 0.000000366 -0.000000485 38 1 -0.000001125 0.000000295 -0.000000394 39 1 -0.000000980 0.000000261 -0.000000350 40 1 0.000000389 -0.000000190 0.000000173 41 1 0.000000237 -0.000000194 0.000000120 42 1 0.000000408 -0.000000910 0.000000357 43 1 -0.000000227 -0.000001004 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000067 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities 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= 1.41D-11 DEPred=-1.52D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.45775401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24244 0.75756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 0.00000 -0.00000 0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 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 0.000018 0.000004 NO Predicted change in Energy=-2.194014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295345 7.292382 2 9 0 -1.137257 7.903306 3.757342 3 9 0 3.818462 9.714439 3.897125 4 8 0 3.133858 5.686785 4.876760 5 1 0 3.390442 5.429201 3.965273 6 7 0 5.357696 7.367966 0.980740 7 7 0 4.538676 5.974592 2.543786 8 7 0 5.011177 7.105341 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404184 9.354715 15.459117 11 6 0 4.766606 6.183692 1.261114 12 6 0 5.489154 7.921422 2.171405 13 6 0 4.924872 7.275089 4.562739 14 6 0 3.516370 7.001177 5.052424 15 6 0 2.372904 8.051390 4.906472 16 6 0 1.033188 7.531619 4.539910 17 6 0 0.076982 8.365167 4.097099 18 6 0 0.271865 9.797756 4.214311 19 6 0 1.548585 10.216228 4.189081 20 6 0 2.585783 9.405065 4.366254 21 6 0 3.014540 7.630050 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049624 5.495461 8.874052 24 6 0 1.314163 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268681 6.511999 11.616537 27 6 0 -0.078730 7.037705 12.848053 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910779 9.151746 12.213432 30 6 0 1.253395 8.616118 10.983743 31 6 0 -0.115862 8.912708 14.429319 32 1 0 4.496760 5.456332 0.509057 33 1 0 5.909625 8.892032 2.388621 34 1 0 0.829908 6.474757 4.644884 35 1 0 -0.578232 10.415036 4.498066 36 1 0 3.615491 8.436266 6.690835 37 1 0 0.527467 4.685067 9.359728 38 1 0 0.014815 5.481100 11.398232 39 1 0 -0.596979 6.426359 13.577646 40 1 0 1.158777 10.179901 12.450641 41 1 0 1.771611 9.219647 10.249409 42 1 0 5.255226 8.280349 4.805181 43 1 0 5.586399 6.550791 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163767 4.307099 0.981322 0.000000 6 N 7.591471 7.083821 4.047280 4.790699 4.066489 7 N 5.582215 6.116279 4.041867 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479351 9 N 2.563262 5.673810 5.372876 4.200644 5.166707 10 N 9.355936 11.814209 12.314212 11.745541 12.724673 11 C 6.831496 6.636552 4.507072 3.998210 3.126590 12 C 6.899403 6.813577 2.997370 4.226105 3.719371 13 C 4.677092 6.147578 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965992 16 C 3.605587 2.336963 3.596613 2.815971 3.210454 17 C 4.713317 1.342805 3.982361 4.138369 4.429028 18 C 5.633795 2.404867 3.561727 5.052714 5.373249 19 C 5.819264 3.570680 2.342941 4.847870 5.134019 20 C 5.125006 4.060428 1.354730 3.792969 4.076243 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063076 7.087739 4.512093 5.438743 24 C 2.544561 6.213674 6.692863 4.943295 5.918780 25 C 3.990885 7.240332 7.745842 6.397005 7.375183 26 C 4.709670 8.104280 9.079972 7.369859 8.334248 27 C 6.083391 9.192974 10.122852 8.699841 9.670896 28 C 6.771022 9.507787 10.014755 9.167003 10.146344 29 C 6.299686 8.789682 8.827922 8.412775 9.382866 30 C 4.983863 7.644880 7.616169 7.029394 7.998896 31 C 8.201207 10.768158 11.271592 10.593330 11.572607 32 H 7.345231 6.948466 5.483663 4.581205 3.629064 33 H 7.405473 7.246345 2.706455 4.916231 4.563257 34 H 3.021474 2.588092 4.470586 2.445987 2.848051 35 H 6.255878 2.677680 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671964 8.121900 5.281450 6.152276 38 H 4.435974 8.097997 9.415705 7.231897 8.163726 39 H 6.781258 9.945433 11.136430 9.495869 10.454260 40 H 7.123350 9.275133 8.969572 9.025116 9.977522 41 H 4.914456 7.234722 6.692229 6.572838 7.515215 42 H 5.277484 6.488756 2.223841 3.351403 3.508833 43 H 4.675122 6.978205 3.801614 2.605730 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149487 0.000000 10 N 15.708909 14.235971 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606473 13 C 3.609248 2.432408 1.453180 4.884059 12.306695 14 C 4.483706 2.896938 2.443663 3.775375 11.367021 15 C 4.978697 3.819155 3.322577 3.615662 10.989504 16 C 5.603199 4.324036 4.244564 4.046864 11.163279 17 C 6.212250 5.294747 5.184987 4.846559 11.415174 18 C 6.498118 5.967655 5.559058 5.113904 11.273819 19 C 5.737192 5.444182 4.775524 5.062391 11.470363 20 C 4.826487 4.347796 3.566401 4.539213 11.488867 21 C 5.803498 4.364697 3.775942 2.407843 9.942343 22 C 7.095590 5.405856 5.046439 1.298653 8.870162 23 C 9.185322 7.243985 7.167335 2.302057 7.769844 24 C 9.314499 7.569925 7.250391 1.377245 6.861855 25 C 10.647101 8.982380 8.576081 2.457541 5.387463 26 C 11.821630 10.041737 9.746741 3.742254 4.826925 27 C 13.057447 11.341454 10.977527 4.877228 3.506010 28 C 13.241545 11.693431 11.178499 5.071667 2.591397 29 C 12.211892 10.805461 10.181038 4.217660 3.507820 30 C 10.884082 9.434172 8.843584 2.833514 4.829293 31 C 14.601723 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349026 14.522952 34 H 5.892762 4.291822 4.494391 4.141984 11.258987 35 H 7.542643 7.051206 6.639946 5.535671 11.013592 36 H 6.064794 4.910206 4.056507 2.556918 9.689381 37 H 10.036757 8.013098 8.054161 3.344692 7.737967 38 H 11.858785 9.955404 9.802873 4.102064 5.627721 39 H 13.965200 12.178879 11.884068 5.842889 3.486026 40 H 12.533815 11.280697 10.550629 4.846734 3.489227 41 H 10.109251 8.807023 8.109486 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111545 43 H 4.152066 2.772479 2.082459 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744127 4.148313 2.689486 1.559412 0.000000 16 C 5.148380 5.061363 3.900196 2.590412 1.483027 17 C 5.898662 5.761667 4.990704 3.821323 2.454547 18 C 6.479623 5.908823 5.304311 4.364642 2.818376 19 C 5.932115 4.986505 4.493242 3.867052 2.425010 20 C 4.977462 3.930410 3.169660 2.667490 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901584 24 C 8.811844 8.385924 6.018479 4.834574 4.749232 25 C 10.215347 9.658316 7.290814 6.184999 5.984879 26 C 11.294862 10.883489 8.486371 7.339916 7.198781 27 C 12.588240 12.073653 9.681881 8.584750 8.372979 28 C 12.909456 12.179306 9.844644 8.843416 8.523549 29 C 11.984574 11.104841 8.841260 7.917960 7.532612 30 C 10.620211 9.802120 7.517141 6.550545 6.205275 31 C 14.306909 13.515002 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897948 5.530131 33 H 3.148471 1.079844 2.882886 4.049549 4.422064 34 H 5.199251 5.469873 4.173249 2.767722 2.221494 35 H 7.546484 6.960218 6.336213 5.359806 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217590 11.002631 8.605291 7.405458 7.369526 39 H 13.435918 13.014551 10.605646 9.483115 9.308607 40 H 12.417392 11.380491 9.210885 8.390241 7.932159 41 H 9.948692 8.986638 6.786942 5.913920 5.502122 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889201 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126237 4.172570 4.688772 4.610251 3.885672 23 C 4.788632 5.656901 6.389666 6.669599 6.161577 24 C 4.880499 5.632731 6.062408 6.221653 5.788343 25 C 6.132394 6.712385 6.954225 7.133689 6.846958 26 C 7.190463 7.746802 8.098714 8.398010 8.142813 27 C 8.396759 8.852435 9.070960 9.366374 9.200269 28 C 8.689673 9.057730 9.053338 9.246464 9.153797 29 C 7.843643 8.196876 8.050557 8.119736 8.027952 30 C 6.538166 6.990908 6.941533 6.986767 6.796239 31 C 10.051275 10.348515 10.260606 10.456195 10.431039 32 H 5.705341 6.392950 7.101169 6.700069 5.841429 33 H 5.500764 6.100510 5.994816 4.900390 3.901559 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230373 7.850367 8.385006 8.760465 8.453171 39 H 9.249849 9.700204 9.989657 10.349478 10.190800 40 H 8.343191 8.616566 8.292755 8.270831 8.245850 41 H 5.999424 6.438387 6.245467 6.145770 5.942118 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014564 6.460578 8.787327 8.611687 9.788202 34 H 2.965312 3.098460 4.346626 4.736676 6.078039 35 H 4.883922 5.320165 6.782432 6.368733 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051763 4.063338 6.029628 6.067313 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074260 12.194206 12.177215 11.026459 9.779199 34 H 6.994306 8.272516 8.735488 8.028432 6.704171 35 H 8.162328 9.020984 8.932683 7.958638 6.975311 36 H 6.258313 7.315366 7.290565 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738336 8.632249 7.368990 43 H 8.453551 9.654833 9.879109 8.944853 7.635914 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127845 5.620326 6.061144 0.000000 35 H 10.054877 8.139809 6.990107 4.186910 0.000000 36 H 8.604308 6.918889 4.896919 3.974029 5.129433 37 H 6.632312 9.730597 9.760252 5.052150 7.595451 38 H 4.580447 11.775508 11.294084 6.874550 8.503395 39 H 2.671844 14.059699 13.176104 9.046136 9.917089 40 H 2.673134 13.268597 11.201491 8.646738 8.143460 41 H 4.596565 10.791823 8.889459 6.311254 6.326821 42 H 11.039587 5.196829 2.577238 4.782185 6.219360 43 H 11.231951 4.791811 3.555717 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500082 6.336046 4.949237 4.294403 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875022 10.707087 8.879316 43 H 3.185548 6.905733 8.517524 10.538160 9.360305 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982802 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988858762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000019 0.000016 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2005 1925. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3416 2670. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000817 0.000000131 -0.000000302 2 9 0.000000471 0.000001530 -0.000000229 3 9 0.000001149 -0.000000255 0.000000323 4 8 -0.000000507 -0.000000129 -0.000000087 5 1 -0.000000461 -0.000000078 -0.000000135 6 7 0.000000452 -0.000000488 0.000000417 7 7 -0.000000270 -0.000000509 -0.000000007 8 7 0.000000188 -0.000000535 0.000000278 9 7 -0.000000139 -0.000000144 -0.000000090 10 7 -0.000000153 0.000000047 0.000000054 11 6 0.000000026 -0.000000284 0.000000056 12 6 0.000000580 -0.000000638 0.000000094 13 6 0.000000071 -0.000000742 0.000000226 14 6 -0.000000104 -0.000000282 0.000000086 15 6 0.000000383 0.000000096 0.000000051 16 6 0.000000188 0.000000597 -0.000000092 17 6 0.000000418 0.000001045 -0.000000165 18 6 0.000001061 0.000000971 0.000000117 19 6 0.000001015 0.000000518 0.000000214 20 6 0.000000774 0.000000085 0.000000257 21 6 0.000000033 -0.000000243 0.000000133 22 6 -0.000000194 -0.000000039 -0.000000034 23 6 -0.000000905 0.000000151 -0.000000315 24 6 -0.000000497 0.000000078 -0.000000144 25 6 -0.000000430 0.000000007 -0.000000148 26 6 -0.000000813 0.000000164 -0.000000267 27 6 -0.000000717 0.000000107 -0.000000295 28 6 -0.000000264 0.000000038 -0.000000098 29 6 0.000000118 -0.000000127 -0.000000001 30 6 0.000000023 -0.000000050 0.000000044 31 6 -0.000000193 0.000000004 -0.000000078 32 1 -0.000000195 -0.000000149 -0.000000005 33 1 0.000000858 -0.000000860 0.000000477 34 1 -0.000000183 0.000000718 -0.000000230 35 1 0.000001226 0.000001184 0.000000030 36 1 0.000000281 -0.000000502 0.000000199 37 1 -0.000001251 0.000000324 -0.000000439 38 1 -0.000001156 0.000000303 -0.000000416 39 1 -0.000001016 0.000000268 -0.000000358 40 1 0.000000434 -0.000000215 0.000000190 41 1 0.000000276 -0.000000223 0.000000143 42 1 0.000000445 -0.000000847 0.000000346 43 1 -0.000000207 -0.000001025 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000031 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities 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= -3.05D-11 DEPred=-2.19D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.13526982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71636 0.28364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.662416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295345 7.292382 2 9 0 -1.137257 7.903300 3.757344 3 9 0 3.818459 9.714439 3.897124 4 8 0 3.133861 5.686785 4.876760 5 1 0 3.390447 5.429202 3.965274 6 7 0 5.357694 7.367968 0.980739 7 7 0 4.538679 5.974592 2.543787 8 7 0 5.011177 7.105343 3.122089 9 7 0 2.005105 7.550183 8.468287 10 7 0 -0.404184 9.354716 15.459117 11 6 0 4.766607 6.183693 1.261114 12 6 0 5.489151 7.921425 2.171404 13 6 0 4.924872 7.275092 4.562738 14 6 0 3.516371 7.001178 5.052424 15 6 0 2.372903 8.051389 4.906472 16 6 0 1.033188 7.531616 4.539911 17 6 0 0.076980 8.365163 4.097100 18 6 0 0.271862 9.797752 4.214312 19 6 0 1.548582 10.216226 4.189082 20 6 0 2.585780 9.405064 4.366253 21 6 0 3.014540 7.630051 6.283713 22 6 0 2.263965 6.939204 7.351956 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268671 6.512003 11.616533 27 6 0 -0.078741 7.037710 12.848049 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910790 9.151743 12.213436 30 6 0 1.253406 8.616115 10.983747 31 6 0 -0.115862 8.912709 14.429318 32 1 0 4.496762 5.456331 0.509058 33 1 0 5.909620 8.892036 2.388619 34 1 0 0.829909 6.474754 4.644885 35 1 0 -0.578236 10.415031 4.498067 36 1 0 3.615490 8.436268 6.690835 37 1 0 0.527469 4.685067 9.359729 38 1 0 0.014796 5.481107 11.398224 39 1 0 -0.596998 6.426366 13.577637 40 1 0 1.158796 10.179895 12.450648 41 1 0 1.771630 9.219642 10.249416 42 1 0 5.255225 8.280352 4.805180 43 1 0 5.586401 6.550794 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163768 4.307099 0.981322 0.000000 6 N 7.591471 7.083820 4.047280 4.790698 4.066487 7 N 5.582215 6.116280 4.041868 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479350 9 N 2.563262 5.673810 5.372876 4.200644 5.166707 10 N 9.355936 11.814208 12.314211 11.745542 12.724673 11 C 6.831496 6.636552 4.507073 3.998209 3.126589 12 C 6.899403 6.813576 2.997369 4.226105 3.719369 13 C 4.677093 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965992 16 C 3.605585 2.336963 3.596613 2.815971 3.210454 17 C 4.713315 1.342805 3.982361 4.138369 4.429030 18 C 5.633793 2.404866 3.561727 5.052714 5.373250 19 C 5.819263 3.570679 2.342941 4.847870 5.134019 20 C 5.125005 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063073 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918781 25 C 3.990885 7.240330 7.745841 6.397005 7.375183 26 C 4.709671 8.104271 9.079970 7.369860 8.334249 27 C 6.083392 9.192966 10.122850 8.699842 9.670897 28 C 6.771022 9.507786 10.014754 9.167003 10.146344 29 C 6.299686 8.789687 8.827922 8.412775 9.382866 30 C 4.983863 7.644886 7.616170 7.029394 7.998895 31 C 8.201207 10.768157 11.271591 10.593330 11.572607 32 H 7.345231 6.948467 5.483664 4.581204 3.629063 33 H 7.405472 7.246343 2.706453 4.916230 4.563255 34 H 3.021473 2.588092 4.470586 2.445987 2.848052 35 H 6.255876 2.677679 4.492537 6.023237 6.394748 36 H 3.736156 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281451 6.152277 38 H 4.435974 8.097981 9.415702 7.231898 8.163728 39 H 6.781259 9.945420 11.136427 9.495870 10.454261 40 H 7.123350 9.275144 8.969573 9.025115 9.977521 41 H 4.914456 7.234735 6.692230 6.572837 7.515214 42 H 5.277485 6.488757 2.223841 3.351403 3.508831 43 H 4.675123 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149487 0.000000 10 N 15.708909 14.235972 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606472 13 C 3.609248 2.432408 1.453180 4.884059 12.306695 14 C 4.483706 2.896938 2.443663 3.775375 11.367021 15 C 4.978696 3.819156 3.322577 3.615662 10.989504 16 C 5.603198 4.324037 4.244564 4.046864 11.163279 17 C 6.212249 5.294748 5.184987 4.846560 11.415173 18 C 6.498117 5.967657 5.559058 5.113903 11.273818 19 C 5.737192 5.444183 4.775525 5.062391 11.470361 20 C 4.826487 4.347797 3.566401 4.539213 11.488866 21 C 5.803497 4.364698 3.775942 2.407843 9.942343 22 C 7.095589 5.405857 5.046439 1.298653 8.870163 23 C 9.185321 7.243985 7.167335 2.302057 7.769845 24 C 9.314499 7.569925 7.250391 1.377245 6.861856 25 C 10.647100 8.982380 8.576081 2.457541 5.387464 26 C 11.821630 10.041738 9.746742 3.742255 4.826925 27 C 13.057447 11.341455 10.977528 4.877228 3.506011 28 C 13.241544 11.693432 11.178499 5.071668 2.591397 29 C 12.211890 10.805460 10.181037 4.217660 3.507820 30 C 10.884081 9.434172 8.843582 2.833514 4.829293 31 C 14.601723 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349025 14.522951 34 H 5.892760 4.291823 4.494391 4.141985 11.258987 35 H 7.542642 7.051207 6.639947 5.535671 11.013591 36 H 6.064794 4.910207 4.056507 2.556917 9.689381 37 H 10.036757 8.013098 8.054161 3.344691 7.737967 38 H 11.858785 9.955406 9.802876 4.102064 5.627721 39 H 13.965199 12.178881 11.884070 5.842890 3.486026 40 H 12.533814 11.280696 10.550627 4.846734 3.489228 41 H 10.109249 8.807022 8.109483 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111546 43 H 4.152066 2.772478 2.082459 5.053930 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744127 4.148311 2.689486 1.559411 0.000000 16 C 5.148380 5.061361 3.900196 2.590412 1.483027 17 C 5.898663 5.761666 4.990704 3.821323 2.454547 18 C 6.479624 5.908822 5.304311 4.364642 2.818376 19 C 5.932116 4.986504 4.493243 3.867052 2.425010 20 C 4.977462 3.930408 3.169660 2.667490 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063997 4.791332 4.901584 24 C 8.811844 8.385924 6.018479 4.834574 4.749232 25 C 10.215347 9.658315 7.290814 6.184999 5.984879 26 C 11.294862 10.883489 8.486373 7.339917 7.198779 27 C 12.588240 12.073654 9.681883 8.584750 8.372977 28 C 12.909456 12.179306 9.844644 8.843416 8.523549 29 C 11.984573 11.104840 8.841258 7.917959 7.532614 30 C 10.620210 9.802119 7.517138 6.550545 6.205277 31 C 14.306909 13.515002 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897948 5.530131 33 H 3.148471 1.079844 2.882886 4.049548 4.422063 34 H 5.199251 5.469872 4.173249 2.767722 2.221494 35 H 7.546485 6.960216 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004035 5.731560 5.879561 38 H 11.217590 11.002632 8.605295 7.405459 7.369522 39 H 13.435918 13.014552 10.605649 9.483115 9.308604 40 H 12.417392 11.380489 9.210882 8.390240 7.932162 41 H 9.948691 8.986635 6.786938 5.913919 5.502127 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126237 4.172571 4.688771 4.610251 3.885672 23 C 4.788631 5.656899 6.389664 6.669597 6.161576 24 C 4.880498 5.632730 6.062407 6.221651 5.788343 25 C 6.132393 6.712384 6.954223 7.133688 6.846957 26 C 7.190458 7.746794 8.098706 8.398004 8.142810 27 C 8.396755 8.852428 9.070952 9.366368 9.200266 28 C 8.689672 9.057729 9.053336 9.246463 9.153796 29 C 7.843646 8.196881 8.050562 8.119739 8.027953 30 C 6.538170 6.990913 6.941538 6.986771 6.796241 31 C 10.051275 10.348514 10.260604 10.456193 10.431038 32 H 5.705342 6.392950 7.101170 6.700070 5.841430 33 H 5.500762 6.100507 5.994813 4.900387 3.901557 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437492 7.258112 7.640156 7.172853 38 H 7.230364 7.850354 8.384993 8.760456 8.453166 39 H 9.249842 9.700194 9.989646 10.349470 10.190795 40 H 8.343197 8.616574 8.292764 8.270837 8.245853 41 H 5.999432 6.438398 6.245479 6.145778 5.942123 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014563 6.460577 8.787327 8.611686 9.788202 34 H 2.965313 3.098461 4.346625 4.736676 6.078038 35 H 4.883921 5.320165 6.782430 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480618 6.206922 7.346850 43 H 3.051763 4.063338 6.029628 6.067313 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074261 12.194206 12.177215 11.026458 9.779197 34 H 6.994301 8.272512 8.735488 8.028435 6.704174 35 H 8.162318 9.020975 8.932681 7.958644 6.975318 36 H 6.258314 7.315367 7.290565 6.190834 4.903151 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730523 9.738336 8.632247 7.368988 43 H 8.453555 9.654837 9.879109 8.944850 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127845 5.620326 6.061143 0.000000 35 H 10.054875 8.139810 6.990104 4.186910 0.000000 36 H 8.604308 6.918889 4.896919 3.974029 5.129432 37 H 6.632312 9.730597 9.760251 5.052148 7.595448 38 H 4.580447 11.775507 11.294086 6.874542 8.503379 39 H 2.671845 14.059699 13.176105 9.046130 9.917076 40 H 2.673134 13.268597 11.201489 8.646744 8.143471 41 H 4.596565 10.791823 8.889456 6.311261 6.326836 42 H 11.039587 5.196829 2.577239 4.782186 6.219361 43 H 11.231951 4.791811 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699713 2.453090 0.000000 40 H 6.500080 6.336047 4.949237 4.294403 0.000000 41 H 4.083748 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875027 10.707090 8.879312 43 H 3.185549 6.905734 8.517531 10.538166 9.360300 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982795 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989323658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3445 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3004 2929. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 0.000000127 -0.000000265 2 9 0.000000382 0.000001484 -0.000000255 3 9 0.000001000 -0.000000276 0.000000351 4 8 -0.000000481 -0.000000144 -0.000000139 5 1 -0.000000522 -0.000000162 -0.000000123 6 7 0.000000466 -0.000000532 0.000000284 7 7 -0.000000243 -0.000000358 0.000000021 8 7 0.000000198 -0.000000570 0.000000231 9 7 -0.000000156 -0.000000098 -0.000000030 10 7 -0.000000136 0.000000019 -0.000000007 11 6 0.000000004 -0.000000319 0.000000048 12 6 0.000000538 -0.000000691 0.000000292 13 6 0.000000085 -0.000000710 0.000000224 14 6 -0.000000055 -0.000000253 0.000000087 15 6 0.000000354 0.000000133 0.000000093 16 6 0.000000166 0.000000646 -0.000000119 17 6 0.000000521 0.000001012 -0.000000095 18 6 0.000001025 0.000000979 0.000000035 19 6 0.000001140 0.000000489 0.000000219 20 6 0.000000875 0.000000145 0.000000256 21 6 0.000000101 -0.000000244 0.000000085 22 6 -0.000000307 -0.000000056 -0.000000090 23 6 -0.000000911 0.000000189 -0.000000326 24 6 -0.000000508 0.000000029 -0.000000161 25 6 -0.000000437 0.000000047 -0.000000139 26 6 -0.000000778 0.000000167 -0.000000252 27 6 -0.000000682 0.000000258 -0.000000205 28 6 -0.000000294 0.000000036 -0.000000044 29 6 0.000000018 -0.000000143 0.000000123 30 6 -0.000000016 -0.000000098 0.000000039 31 6 -0.000000146 -0.000000060 -0.000000239 32 1 -0.000000193 -0.000000147 -0.000000014 33 1 0.000000868 -0.000000848 0.000000479 34 1 -0.000000190 0.000000698 -0.000000237 35 1 0.000001208 0.000001204 0.000000064 36 1 0.000000326 -0.000000487 0.000000215 37 1 -0.000001227 0.000000310 -0.000000440 38 1 -0.000001105 0.000000268 -0.000000403 39 1 -0.000000954 0.000000266 -0.000000372 40 1 0.000000398 -0.000000239 0.000000158 41 1 0.000000261 -0.000000202 0.000000117 42 1 0.000000429 -0.000000857 0.000000343 43 1 -0.000000194 -0.000001011 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000040 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.86D-11 DEPred=-2.66D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.34417132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31138 0.68862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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-0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.683315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295345 7.292382 2 9 0 -1.137259 7.903304 3.757343 3 9 0 3.818459 9.714438 3.897121 4 8 0 3.133858 5.686785 4.876760 5 1 0 3.390441 5.429203 3.965273 6 7 0 5.357703 7.367965 0.980742 7 7 0 4.538672 5.974595 2.543785 8 7 0 5.011177 7.105342 3.122090 9 7 0 2.005102 7.550183 8.468286 10 7 0 -0.404181 9.354715 15.459119 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489161 7.921421 2.171407 13 6 0 4.924871 7.275090 4.562739 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033187 7.531617 4.539910 17 6 0 0.076980 8.365165 4.097099 18 6 0 0.271862 9.797754 4.214311 19 6 0 1.548582 10.216226 4.189080 20 6 0 2.585780 9.405064 4.366252 21 6 0 3.014538 7.630051 6.283712 22 6 0 2.263962 6.939205 7.351955 23 6 0 1.049625 5.495461 8.874053 24 6 0 1.314163 6.747657 9.348831 25 6 0 0.937958 7.291314 10.666853 26 6 0 0.268678 6.512000 11.616536 27 6 0 -0.078732 7.037707 12.848053 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910783 9.151745 12.213433 30 6 0 1.253397 8.616118 10.983744 31 6 0 -0.115860 8.912708 14.429320 32 1 0 4.496759 5.456336 0.509056 33 1 0 5.909637 8.892029 2.388624 34 1 0 0.829907 6.474755 4.644884 35 1 0 -0.578235 10.415034 4.498066 36 1 0 3.615489 8.436267 6.690834 37 1 0 0.527469 4.685067 9.359729 38 1 0 0.014810 5.481102 11.398230 39 1 0 -0.596983 6.426361 13.577644 40 1 0 1.158783 10.179899 12.450643 41 1 0 1.771615 9.219646 10.249411 42 1 0 5.255225 8.280350 4.805182 43 1 0 5.586398 6.550792 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083829 4.047280 4.790701 4.066491 7 N 5.582214 6.116275 4.041862 2.738450 1.906965 8 N 5.633753 6.232459 2.971638 2.935217 2.479352 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814210 12.314215 11.745541 12.724673 11 C 6.831497 6.636553 4.507068 3.998211 3.126590 12 C 6.899405 6.813586 2.997372 4.226107 3.719372 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713317 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063076 7.087740 4.512093 5.438744 24 C 2.544561 6.213673 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745844 6.397005 7.375183 26 C 4.709670 8.104277 9.079974 7.369859 8.334248 27 C 6.083392 9.192973 10.122854 8.699841 9.670896 28 C 6.771022 9.507788 10.014758 9.167003 10.146344 29 C 6.299686 8.789684 8.827925 8.412775 9.382866 30 C 4.983863 7.644882 7.616172 7.029394 7.998895 31 C 8.201207 10.768159 11.271595 10.593330 11.572607 32 H 7.345232 6.948465 5.483658 4.581206 3.629065 33 H 7.405476 7.246358 2.706463 4.916234 4.563259 34 H 3.021475 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671964 8.121901 5.281450 6.152277 38 H 4.435974 8.097993 9.415706 7.231897 8.163727 39 H 6.781259 9.945430 11.136431 9.495869 10.454260 40 H 7.123350 9.275137 8.969575 9.025115 9.977521 41 H 4.914456 7.234726 6.692232 6.572837 7.515215 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978701 3.819152 3.322577 3.615662 10.989505 16 C 5.603205 4.324033 4.244565 4.046864 11.163281 17 C 6.212257 5.294743 5.184988 4.846559 11.415175 18 C 6.498124 5.967651 5.559059 5.113903 11.273820 19 C 5.737197 5.444177 4.775525 5.062391 11.470364 20 C 4.826490 4.347791 3.566401 4.539213 11.488869 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746741 3.742254 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506011 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884083 9.434171 8.843583 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522954 34 H 5.892767 4.291819 4.494392 4.141984 11.258988 35 H 7.542650 7.051202 6.639947 5.535670 11.013593 36 H 6.064795 4.910205 4.056506 2.556917 9.689381 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955404 9.802874 4.102064 5.627721 39 H 13.965202 12.178879 11.884068 5.842889 3.486026 40 H 12.533816 11.280695 10.550628 4.846734 3.489227 41 H 10.109252 8.807021 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772482 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898663 5.761675 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867052 2.425010 20 C 4.977460 3.930414 3.169660 2.667490 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486371 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584749 8.372979 28 C 12.909456 12.179307 9.844643 8.843415 8.523550 29 C 11.984574 11.104843 8.841259 7.917959 7.532613 30 C 10.620210 9.802121 7.517139 6.550545 6.205276 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199252 5.469879 4.173250 2.767722 2.221494 35 H 7.546484 6.960225 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002633 8.605291 7.405458 7.369525 39 H 13.435918 13.014553 10.605646 9.483115 9.308607 40 H 12.417392 11.380492 9.210883 8.390241 7.932160 41 H 9.948691 8.986639 6.786940 5.913920 5.502124 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788632 5.656901 6.389666 6.669599 6.161578 24 C 4.880499 5.632730 6.062407 6.221652 5.788344 25 C 6.132394 6.712385 6.954224 7.133689 6.846959 26 C 7.190462 7.746800 8.098712 8.398009 8.142813 27 C 8.396758 8.852434 9.070958 9.366373 9.200269 28 C 8.689673 9.057730 9.053338 9.246465 9.153798 29 C 7.843644 8.196878 8.050559 8.119738 8.027954 30 C 6.538168 6.990910 6.941535 6.986769 6.796241 31 C 10.051276 10.348516 10.260606 10.456196 10.431041 32 H 5.705340 6.392948 7.101167 6.700065 5.841425 33 H 5.500774 6.100521 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437495 7.258115 7.640158 7.172854 38 H 7.230371 7.850363 8.385002 8.760462 8.453170 39 H 9.249848 9.700202 9.989654 10.349476 10.190800 40 H 8.343194 8.616569 8.292758 8.270833 8.245852 41 H 5.999427 6.438390 6.245470 6.145772 5.942121 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098461 4.346626 4.736676 6.078039 35 H 4.883921 5.320164 6.782432 6.368732 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787013 11.411516 33 H 11.074263 12.194208 12.177218 11.026462 9.779201 34 H 6.994305 8.272516 8.735489 8.028434 6.704172 35 H 8.162325 9.020982 8.932683 7.958640 6.975313 36 H 6.258313 7.315366 7.290565 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730520 9.738335 8.632247 7.368989 43 H 8.453551 9.654832 9.879107 8.944850 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127846 5.620325 6.061153 0.000000 35 H 10.054878 8.139806 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760254 5.052150 7.595451 38 H 4.580447 11.775508 11.294087 6.874548 8.503390 39 H 2.671845 14.059699 13.176106 9.046135 9.917086 40 H 2.673134 13.268596 11.201493 8.646741 8.143463 41 H 4.596565 10.791822 8.889461 6.311257 6.326825 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949237 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875022 10.707086 8.879313 43 H 3.185548 6.905732 8.517525 10.538160 9.360302 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988059754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000005 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2119 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1224 349. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 0.000000113 -0.000000277 2 9 0.000000408 0.000001491 -0.000000250 3 9 0.000001056 -0.000000265 0.000000372 4 8 -0.000000495 -0.000000140 -0.000000154 5 1 -0.000000495 -0.000000113 -0.000000075 6 7 0.000000364 -0.000000424 0.000000334 7 7 -0.000000091 -0.000000497 0.000000013 8 7 0.000000214 -0.000000481 0.000000253 9 7 -0.000000126 -0.000000098 -0.000000008 10 7 -0.000000177 0.000000059 0.000000075 11 6 0.000000013 -0.000000358 0.000000069 12 6 0.000000489 -0.000000682 0.000000218 13 6 0.000000093 -0.000000738 0.000000206 14 6 -0.000000065 -0.000000260 0.000000040 15 6 0.000000374 0.000000149 0.000000002 16 6 0.000000190 0.000000649 -0.000000099 17 6 0.000000464 0.000001019 -0.000000103 18 6 0.000001035 0.000000915 0.000000068 19 6 0.000001240 0.000000540 0.000000205 20 6 0.000000737 0.000000094 0.000000260 21 6 0.000000050 -0.000000262 0.000000105 22 6 -0.000000232 -0.000000076 -0.000000048 23 6 -0.000000903 0.000000182 -0.000000350 24 6 -0.000000508 0.000000026 -0.000000163 25 6 -0.000000414 0.000000038 -0.000000144 26 6 -0.000000843 0.000000171 -0.000000245 27 6 -0.000000714 0.000000365 -0.000000192 28 6 -0.000000313 0.000000052 0.000000019 29 6 0.000000027 -0.000000205 0.000000207 30 6 0.000000037 -0.000000078 0.000000081 31 6 -0.000000073 -0.000000150 -0.000000457 32 1 -0.000000182 -0.000000160 -0.000000017 33 1 0.000000819 -0.000000847 0.000000481 34 1 -0.000000189 0.000000698 -0.000000234 35 1 0.000001191 0.000001212 0.000000059 36 1 0.000000309 -0.000000472 0.000000210 37 1 -0.000001243 0.000000326 -0.000000449 38 1 -0.000001164 0.000000286 -0.000000433 39 1 -0.000001004 0.000000286 -0.000000418 40 1 0.000000445 -0.000000267 0.000000163 41 1 0.000000309 -0.000000222 0.000000129 42 1 0.000000426 -0.000000859 0.000000345 43 1 -0.000000199 -0.000001019 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000486 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 0.000000064 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities 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= -3.37D-11 DEPred=-6.68D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.51608231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43216 0.56784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.075668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292382 2 9 0 -1.137257 7.903304 3.757343 3 9 0 3.818461 9.714439 3.897126 4 8 0 3.133860 5.686785 4.876760 5 1 0 3.390446 5.429201 3.965274 6 7 0 5.357692 7.367967 0.980739 7 7 0 4.538679 5.974591 2.543787 8 7 0 5.011177 7.105342 3.122089 9 7 0 2.005105 7.550182 8.468287 10 7 0 -0.404186 9.354716 15.459116 11 6 0 4.766606 6.183692 1.261114 12 6 0 5.489149 7.921425 2.171404 13 6 0 4.924872 7.275091 4.562738 14 6 0 3.516371 7.001177 5.052424 15 6 0 2.372904 8.051389 4.906472 16 6 0 1.033188 7.531617 4.539910 17 6 0 0.076981 8.365165 4.097100 18 6 0 0.271864 9.797754 4.214312 19 6 0 1.548584 10.216227 4.189082 20 6 0 2.585781 9.405065 4.366254 21 6 0 3.014541 7.630050 6.283713 22 6 0 2.263965 6.939204 7.351955 23 6 0 1.049626 5.495461 8.874052 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268675 6.512001 11.616535 27 6 0 -0.078737 7.037708 12.848050 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910786 9.151744 12.213434 30 6 0 1.253402 8.616116 10.983746 31 6 0 -0.115863 8.912709 14.429318 32 1 0 4.496762 5.456330 0.509058 33 1 0 5.909618 8.892036 2.388619 34 1 0 0.829909 6.474755 4.644885 35 1 0 -0.578234 10.415033 4.498067 36 1 0 3.615491 8.436267 6.690835 37 1 0 0.527469 4.685067 9.359729 38 1 0 0.014804 5.481104 11.398227 39 1 0 -0.596991 6.426363 13.577640 40 1 0 1.158788 10.179897 12.450645 41 1 0 1.771623 9.219644 10.249414 42 1 0 5.255226 8.280350 4.805181 43 1 0 5.586400 6.550792 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163769 4.307099 0.981322 0.000000 6 N 7.591470 7.083818 4.047280 4.790697 4.066487 7 N 5.582215 6.116281 4.041869 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479350 9 N 2.563262 5.673811 5.372875 4.200644 5.166707 10 N 9.355936 11.814207 12.314210 11.745541 12.724673 11 C 6.831496 6.636552 4.507074 3.998209 3.126588 12 C 6.899402 6.813574 2.997369 4.226104 3.719369 13 C 4.677093 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965993 16 C 3.605586 2.336963 3.596613 2.815971 3.210455 17 C 4.713316 1.342805 3.982361 4.138369 4.429030 18 C 5.633795 2.404866 3.561727 5.052714 5.373251 19 C 5.819264 3.570680 2.342941 4.847870 5.134020 20 C 5.125005 4.060428 1.354730 3.792969 4.076243 21 C 2.870410 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063075 7.087738 4.512093 5.438744 24 C 2.544561 6.213673 6.692862 4.943295 5.918781 25 C 3.990885 7.240331 7.745840 6.397005 7.375183 26 C 4.709671 8.104274 9.079970 7.369859 8.334249 27 C 6.083392 9.192969 10.122850 8.699841 9.670896 28 C 6.771022 9.507785 10.014754 9.167003 10.146344 29 C 6.299686 8.789684 8.827921 8.412775 9.382866 30 C 4.983863 7.644883 7.616169 7.029394 7.998896 31 C 8.201207 10.768156 11.271590 10.593330 11.572607 32 H 7.345231 6.948467 5.483666 4.581204 3.629063 33 H 7.405472 7.246340 2.706451 4.916230 4.563255 34 H 3.021474 2.588092 4.470586 2.445987 2.848052 35 H 6.255877 2.677679 4.492537 6.023237 6.394748 36 H 3.736155 5.610529 3.078918 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152277 38 H 4.435974 8.097988 9.415703 7.231898 8.163728 39 H 6.781259 9.945425 11.136427 9.495870 10.454261 40 H 7.123350 9.275139 8.969571 9.025115 9.977521 41 H 4.914456 7.234729 6.692229 6.572837 7.515215 42 H 5.277484 6.488757 2.223841 3.351403 3.508832 43 H 4.675122 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149487 0.000000 10 N 15.708908 14.235972 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606472 13 C 3.609248 2.432408 1.453180 4.884059 12.306695 14 C 4.483705 2.896939 2.443663 3.775375 11.367020 15 C 4.978695 3.819156 3.322577 3.615662 10.989503 16 C 5.603197 4.324038 4.244564 4.046864 11.163278 17 C 6.212247 5.294749 5.184987 4.846560 11.415172 18 C 6.498115 5.967658 5.559058 5.113904 11.273817 19 C 5.737191 5.444184 4.775525 5.062391 11.470361 20 C 4.826486 4.347798 3.566401 4.539213 11.488865 21 C 5.803497 4.364698 3.775942 2.407843 9.942343 22 C 7.095589 5.405857 5.046439 1.298653 8.870162 23 C 9.185320 7.243985 7.167335 2.302057 7.769844 24 C 9.314498 7.569925 7.250391 1.377245 6.861855 25 C 10.647100 8.982381 8.576081 2.457541 5.387463 26 C 11.821629 10.041738 9.746742 3.742255 4.826925 27 C 13.057446 11.341455 10.977528 4.877228 3.506010 28 C 13.241544 11.693432 11.178499 5.071667 2.591397 29 C 12.211890 10.805461 10.181037 4.217660 3.507820 30 C 10.884081 9.434173 8.843583 2.833514 4.829292 31 C 14.601722 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349025 14.522950 34 H 5.892759 4.291824 4.494391 4.141985 11.258986 35 H 7.542641 7.051208 6.639946 5.535672 11.013590 36 H 6.064794 4.910207 4.056507 2.556917 9.689381 37 H 10.036756 8.013098 8.054161 3.344692 7.737967 38 H 11.858784 9.955405 9.802875 4.102064 5.627721 39 H 13.965199 12.178880 11.884069 5.842889 3.486026 40 H 12.533814 11.280696 10.550628 4.846734 3.489227 41 H 10.109249 8.807023 8.109484 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111546 43 H 4.152066 2.772477 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744127 4.148310 2.689486 1.559411 0.000000 16 C 5.148380 5.061360 3.900196 2.590412 1.483027 17 C 5.898663 5.761664 4.990704 3.821323 2.454547 18 C 6.479624 5.908820 5.304311 4.364642 2.818376 19 C 5.932117 4.986502 4.493243 3.867052 2.425011 20 C 4.977463 3.930407 3.169660 2.667490 1.472953 21 C 5.512548 4.808292 2.595596 1.470846 1.576710 22 C 6.628149 6.180994 3.869494 2.619200 2.688719 23 C 8.499791 8.397629 6.063996 4.791332 4.901584 24 C 8.811844 8.385923 6.018479 4.834574 4.749232 25 C 10.215347 9.658315 7.290814 6.184999 5.984879 26 C 11.294862 10.883489 8.486373 7.339916 7.198780 27 C 12.588240 12.073653 9.681883 8.584750 8.372977 28 C 12.909456 12.179305 9.844644 8.843416 8.523549 29 C 11.984573 11.104840 8.841259 7.917959 7.532613 30 C 10.620210 9.802119 7.517139 6.550545 6.205276 31 C 14.306908 13.515001 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049547 4.422061 34 H 5.199251 5.469870 4.173249 2.767722 2.221494 35 H 7.546485 6.960215 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263030 9.314736 7.004034 5.731560 5.879562 38 H 11.217590 11.002632 8.605293 7.405459 7.369524 39 H 13.435918 13.014551 10.605648 9.483115 9.308605 40 H 12.417392 11.380489 9.210883 8.390241 7.932160 41 H 9.948691 8.986636 6.786939 5.913919 5.502125 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647859 22 C 3.126237 4.172571 4.688772 4.610252 3.885672 23 C 4.788631 5.656900 6.389665 6.669598 6.161576 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132393 6.712385 6.954223 7.133688 6.846957 26 C 7.190459 7.746797 8.098709 8.398006 8.142811 27 C 8.396756 8.852431 9.070955 9.366370 9.200266 28 C 8.689672 9.057729 9.053336 9.246462 9.153796 29 C 7.843644 8.196879 8.050559 8.119737 8.027952 30 C 6.538168 6.990911 6.941536 6.986769 6.796239 31 C 10.051274 10.348513 10.260603 10.456193 10.431037 32 H 5.705342 6.392951 7.101171 6.700071 5.841431 33 H 5.500760 6.100504 5.994810 4.900385 3.901555 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720762 37 H 5.620431 6.437494 7.258114 7.640157 7.172853 38 H 7.230368 7.850359 8.384998 8.760459 8.453168 39 H 9.249845 9.700198 9.989650 10.349472 10.190796 40 H 8.343194 8.616570 8.292759 8.270833 8.245851 41 H 5.999429 6.438394 6.245474 6.145774 5.942121 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014563 6.460577 8.787326 8.611685 9.788201 34 H 2.965313 3.098461 4.346625 4.736676 6.078039 35 H 4.883922 5.320166 6.782431 6.368732 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051763 4.063338 6.029628 6.067313 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074260 12.194205 12.177214 11.026457 9.779197 34 H 6.994303 8.272513 8.735488 8.028433 6.704173 35 H 8.162322 9.020978 8.932681 7.958641 6.975315 36 H 6.258314 7.315366 7.290565 6.190835 4.903151 37 H 2.915105 4.250976 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624807 9.730523 9.738337 8.632248 7.368989 43 H 8.453554 9.654836 9.879110 8.944852 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127844 5.620326 6.061141 0.000000 35 H 10.054875 8.139810 6.990101 4.186910 0.000000 36 H 8.604308 6.918889 4.896918 3.974029 5.129433 37 H 6.632312 9.730596 9.760251 5.052149 7.595449 38 H 4.580447 11.775507 11.294084 6.874545 8.503385 39 H 2.671844 14.059698 13.176103 9.046132 9.917081 40 H 2.673134 13.268597 11.201489 8.646741 8.143466 41 H 4.596565 10.791823 8.889456 6.311258 6.326830 42 H 11.039587 5.196829 2.577239 4.782186 6.219361 43 H 11.231952 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294402 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875025 10.707089 8.879314 43 H 3.185549 6.905734 8.517529 10.538164 9.360302 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982798 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989433566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1189 250. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 0.000000134 -0.000000276 2 9 0.000000364 0.000001483 -0.000000264 3 9 0.000000933 -0.000000278 0.000000389 4 8 -0.000000494 -0.000000131 -0.000000095 5 1 -0.000000500 -0.000000125 -0.000000133 6 7 0.000000473 -0.000000539 0.000000200 7 7 -0.000000215 -0.000000307 0.000000056 8 7 0.000000155 -0.000000657 0.000000183 9 7 -0.000000165 -0.000000090 0.000000011 10 7 -0.000000104 -0.000000021 -0.000000109 11 6 0.000000004 -0.000000303 0.000000090 12 6 0.000000523 -0.000000689 0.000000397 13 6 0.000000098 -0.000000717 0.000000197 14 6 -0.000000018 -0.000000272 0.000000026 15 6 0.000000316 0.000000156 0.000000080 16 6 0.000000165 0.000000656 -0.000000114 17 6 0.000000577 0.000001000 -0.000000079 18 6 0.000001001 0.000000960 0.000000057 19 6 0.000001188 0.000000442 0.000000245 20 6 0.000000938 0.000000157 0.000000164 21 6 0.000000074 -0.000000219 0.000000082 22 6 -0.000000299 -0.000000116 -0.000000066 23 6 -0.000000904 0.000000197 -0.000000305 24 6 -0.000000522 0.000000036 -0.000000163 25 6 -0.000000438 0.000000042 -0.000000147 26 6 -0.000000785 0.000000167 -0.000000299 27 6 -0.000000728 0.000000080 -0.000000289 28 6 -0.000000268 0.000000015 -0.000000106 29 6 0.000000124 -0.000000075 -0.000000014 30 6 0.000000007 -0.000000123 -0.000000002 31 6 -0.000000254 0.000000094 0.000000132 32 1 -0.000000187 -0.000000146 -0.000000019 33 1 0.000000874 -0.000000836 0.000000458 34 1 -0.000000192 0.000000700 -0.000000232 35 1 0.000001188 0.000001230 0.000000057 36 1 0.000000332 -0.000000484 0.000000221 37 1 -0.000001225 0.000000316 -0.000000449 38 1 -0.000001130 0.000000288 -0.000000406 39 1 -0.000000999 0.000000265 -0.000000348 40 1 0.000000429 -0.000000208 0.000000192 41 1 0.000000279 -0.000000211 0.000000144 42 1 0.000000423 -0.000000873 0.000000341 43 1 -0.000000205 -0.000000997 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000483 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 0.000000023 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 7.28D-12 DEPred=-9.08D-12 R=-8.02D-01 Trust test=-8.02D-01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.03988134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95491 0.04509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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-0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000004 0.000004 NO Predicted change in Energy=-1.654424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292382 2 9 0 -1.137260 7.903300 3.757344 3 9 0 3.818456 9.714438 3.897118 4 8 0 3.133859 5.686785 4.876760 5 1 0 3.390443 5.429203 3.965273 6 7 0 5.357704 7.367965 0.980742 7 7 0 4.538674 5.974595 2.543786 8 7 0 5.011178 7.105343 3.122090 9 7 0 2.005102 7.550184 8.468286 10 7 0 -0.404180 9.354714 15.459119 11 6 0 4.766608 6.183694 1.261114 12 6 0 5.489160 7.921422 2.171406 13 6 0 4.924871 7.275092 4.562739 14 6 0 3.516369 7.001178 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531616 4.539910 17 6 0 0.076978 8.365163 4.097099 18 6 0 0.271860 9.797752 4.214310 19 6 0 1.548580 10.216225 4.189079 20 6 0 2.585778 9.405064 4.366250 21 6 0 3.014538 7.630052 6.283712 22 6 0 2.263962 6.939206 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314163 6.747658 9.348831 25 6 0 0.937958 7.291315 10.666853 26 6 0 0.268673 6.512003 11.616534 27 6 0 -0.078738 7.037709 12.848050 28 6 0 0.241588 8.363919 13.153334 29 6 0 0.910789 9.151743 12.213436 30 6 0 1.253403 8.616116 10.983747 31 6 0 -0.115859 8.912707 14.429320 32 1 0 4.496761 5.456335 0.509057 33 1 0 5.909636 8.892030 2.388623 34 1 0 0.829908 6.474754 4.644885 35 1 0 -0.578238 10.415031 4.498067 36 1 0 3.615488 8.436269 6.690834 37 1 0 0.527471 4.685067 9.359730 38 1 0 0.014799 5.481106 11.398225 39 1 0 -0.596993 6.426364 13.577639 40 1 0 1.158794 10.179895 12.450648 41 1 0 1.771626 9.219643 10.249415 42 1 0 5.255223 8.280353 4.805181 43 1 0 5.586399 6.550795 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591473 7.083831 4.047279 4.790701 4.066491 7 N 5.582214 6.116277 4.041861 2.738450 1.906965 8 N 5.633753 6.232461 2.971638 2.935217 2.479352 9 N 2.563262 5.673809 5.372879 4.200644 5.166707 10 N 9.355936 11.814210 12.314216 11.745541 12.724673 11 C 6.831497 6.636555 4.507068 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982360 4.138369 4.429028 18 C 5.633794 2.404867 3.561727 5.052715 5.373248 19 C 5.819263 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692866 4.943295 5.918780 25 C 3.990885 7.240330 7.745845 6.397005 7.375183 26 C 4.709670 8.104272 9.079974 7.369859 8.334248 27 C 6.083391 9.192968 10.122855 8.699841 9.670896 28 C 6.771022 9.507787 10.014760 9.167003 10.146344 29 C 6.299686 8.789687 8.827927 8.412775 9.382866 30 C 4.983863 7.644886 7.616175 7.029394 7.998895 31 C 8.201207 10.768159 11.271596 10.593330 11.572607 32 H 7.345232 6.948467 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255877 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121902 5.281450 6.152277 38 H 4.435974 8.097983 9.415706 7.231898 8.163727 39 H 6.781258 9.945423 11.136432 9.495869 10.454260 40 H 7.123350 9.275144 8.969578 9.025115 9.977521 41 H 4.914456 7.234733 6.692235 6.572837 7.515214 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675121 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819152 3.322577 3.615662 10.989505 16 C 5.603206 4.324033 4.244566 4.046864 11.163281 17 C 6.212258 5.294744 5.184989 4.846558 11.415175 18 C 6.498126 5.967652 5.559060 5.113902 11.273821 19 C 5.737198 5.444178 4.775525 5.062391 11.470365 20 C 4.826491 4.347791 3.566401 4.539214 11.488870 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506010 28 C 13.241547 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884084 9.434171 8.843582 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892768 4.291820 4.494393 4.141984 11.258988 35 H 7.542651 7.051203 6.639948 5.535669 11.013594 36 H 6.064795 4.910205 4.056507 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955404 9.802875 4.102064 5.627721 39 H 13.965202 12.178879 11.884069 5.842889 3.486026 40 H 12.533817 11.280694 10.550627 4.846734 3.489227 41 H 10.109252 8.807021 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772482 2.082459 5.053929 12.336910 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761676 4.990705 3.821323 2.454547 18 C 6.479625 5.908832 5.304312 4.364642 2.818376 19 C 5.932115 4.986512 4.493242 3.867051 2.425010 20 C 4.977460 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901584 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486372 7.339916 7.198780 27 C 12.588241 12.073656 9.681882 8.584750 8.372978 28 C 12.909457 12.179308 9.844643 8.843416 8.523550 29 C 11.984574 11.104842 8.841257 7.917959 7.532615 30 C 10.620211 9.802121 7.517138 6.550545 6.205278 31 C 14.306909 13.515004 11.200007 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199253 5.469879 4.173250 2.767722 2.221494 35 H 7.546486 6.960227 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002634 8.605293 7.405459 7.369523 39 H 13.435918 13.014554 10.605647 9.483115 9.308606 40 H 12.417392 11.380492 9.210881 8.390241 7.932163 41 H 9.948691 8.986638 6.786937 5.913919 5.502127 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172569 4.688771 4.610250 3.885673 23 C 4.788631 5.656900 6.389665 6.669598 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132394 6.712384 6.954224 7.133689 6.846959 26 C 7.190459 7.746796 8.098708 8.398006 8.142812 27 C 8.396756 8.852430 9.070955 9.366371 9.200269 28 C 8.689673 9.057730 9.053338 9.246465 9.153799 29 C 7.843647 8.196882 8.050563 8.119741 8.027956 30 C 6.538170 6.990913 6.941539 6.986772 6.796243 31 C 10.051276 10.348516 10.260607 10.456196 10.431042 32 H 5.705341 6.392950 7.101168 6.700067 5.841426 33 H 5.500775 6.100522 5.994830 4.900403 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640157 7.172854 38 H 7.230366 7.850356 8.384995 8.760458 8.453168 39 H 9.249844 9.700197 9.989649 10.349473 10.190799 40 H 8.343198 8.616575 8.292765 8.270839 8.245856 41 H 5.999432 6.438397 6.245478 6.145779 5.942125 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098460 4.346626 4.736676 6.078039 35 H 4.883920 5.320164 6.782430 6.368730 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074264 12.194209 12.177219 11.026462 9.779201 34 H 6.994302 8.272513 8.735489 8.028436 6.704174 35 H 8.162320 9.020977 8.932683 7.958644 6.975317 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738335 8.632246 7.368987 43 H 8.453552 9.654833 9.879106 8.944848 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127846 5.620326 6.061153 0.000000 35 H 10.054878 8.139808 6.990121 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730597 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294088 6.874543 8.503382 39 H 2.671845 14.059699 13.176108 9.046131 9.917079 40 H 2.673134 13.268596 11.201493 8.646744 8.143471 41 H 4.596565 10.791822 8.889460 6.311261 6.326834 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231948 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949236 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875025 10.707088 8.879311 43 H 3.185547 6.905731 8.517528 10.538162 9.360298 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982794 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988027520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2242 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2104 372. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000871 0.000000109 -0.000000275 2 9 0.000000400 0.000001491 -0.000000253 3 9 0.000001035 -0.000000276 0.000000389 4 8 -0.000000501 -0.000000145 -0.000000147 5 1 -0.000000487 -0.000000098 -0.000000076 6 7 0.000000375 -0.000000409 0.000000274 7 7 -0.000000063 -0.000000450 0.000000027 8 7 0.000000180 -0.000000537 0.000000196 9 7 -0.000000143 -0.000000103 0.000000023 10 7 -0.000000154 0.000000020 -0.000000021 11 6 -0.000000025 -0.000000399 0.000000114 12 6 0.000000503 -0.000000659 0.000000329 13 6 0.000000109 -0.000000740 0.000000171 14 6 -0.000000062 -0.000000253 0.000000034 15 6 0.000000349 0.000000141 -0.000000036 16 6 0.000000195 0.000000640 -0.000000084 17 6 0.000000491 0.000001054 -0.000000113 18 6 0.000001010 0.000000865 0.000000079 19 6 0.000001202 0.000000591 0.000000195 20 6 0.000000808 0.000000072 0.000000268 21 6 0.000000064 -0.000000246 0.000000115 22 6 -0.000000218 -0.000000100 -0.000000058 23 6 -0.000000891 0.000000204 -0.000000343 24 6 -0.000000506 0.000000025 -0.000000146 25 6 -0.000000419 0.000000029 -0.000000132 26 6 -0.000000764 0.000000180 -0.000000303 27 6 -0.000000715 0.000000124 -0.000000254 28 6 -0.000000286 0.000000009 -0.000000087 29 6 0.000000097 -0.000000079 0.000000013 30 6 -0.000000007 -0.000000127 0.000000021 31 6 -0.000000185 0.000000025 -0.000000050 32 1 -0.000000182 -0.000000156 -0.000000028 33 1 0.000000819 -0.000000838 0.000000464 34 1 -0.000000189 0.000000711 -0.000000233 35 1 0.000001201 0.000001213 0.000000052 36 1 0.000000301 -0.000000475 0.000000215 37 1 -0.000001242 0.000000336 -0.000000456 38 1 -0.000001130 0.000000294 -0.000000399 39 1 -0.000000992 0.000000275 -0.000000355 40 1 0.000000407 -0.000000218 0.000000185 41 1 0.000000267 -0.000000208 0.000000137 42 1 0.000000425 -0.000000869 0.000000350 43 1 -0.000000205 -0.000001017 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities 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= -2.73D-12 DEPred=-1.65D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.78861852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 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2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 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D96 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.354429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295342 7.292381 2 9 0 -1.137249 7.903326 3.757347 3 9 0 3.818479 9.714440 3.897145 4 8 0 3.133855 5.686783 4.876757 5 1 0 3.390444 5.429199 3.965272 6 7 0 5.357668 7.367969 0.980734 7 7 0 4.538681 5.974581 2.543785 8 7 0 5.011174 7.105335 3.122086 9 7 0 2.005113 7.550177 8.468290 10 7 0 -0.404207 9.354722 15.459106 11 6 0 4.766596 6.183687 1.261111 12 6 0 5.489130 7.921425 2.171398 13 6 0 4.924876 7.275080 4.562735 14 6 0 3.516374 7.001173 5.052424 15 6 0 2.372911 8.051391 4.906477 16 6 0 1.033194 7.531627 4.539914 17 6 0 0.076991 8.365181 4.097104 18 6 0 0.271881 9.797768 4.214320 19 6 0 1.548603 10.216237 4.189092 20 6 0 2.585796 9.405068 4.366265 21 6 0 3.014548 7.630044 6.283716 22 6 0 2.263971 6.939199 7.351957 23 6 0 1.049624 5.495459 8.874051 24 6 0 1.314169 6.747653 9.348833 25 6 0 0.937961 7.291311 10.666854 26 6 0 0.268705 6.511989 11.616547 27 6 0 -0.078713 7.037698 12.848060 28 6 0 0.241578 8.363921 13.153328 29 6 0 0.910751 9.151754 12.213418 30 6 0 1.253372 8.616124 10.983732 31 6 0 -0.115879 8.912713 14.429310 32 1 0 4.496752 5.456325 0.509055 33 1 0 5.909590 8.892040 2.388612 34 1 0 0.829909 6.474766 4.644887 35 1 0 -0.578215 10.415051 4.498074 36 1 0 3.615502 8.436258 6.690839 37 1 0 0.527460 4.685068 9.359725 38 1 0 0.014861 5.481083 11.398251 39 1 0 -0.596945 6.426346 13.577659 40 1 0 1.158727 10.179916 12.450618 41 1 0 1.771573 9.219658 10.249391 42 1 0 5.255236 8.280337 4.805181 43 1 0 5.586401 6.550776 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967672 5.278155 0.000000 4 O 2.844515 4.940493 4.201234 0.000000 5 H 3.741706 5.163772 4.307104 0.981321 0.000000 6 N 7.591464 7.083794 4.047281 4.790691 4.066481 7 N 5.582217 6.116288 4.041884 2.738453 1.906966 8 N 5.633752 6.232451 2.971644 2.935215 2.479347 9 N 2.563262 5.673812 5.372867 4.200643 5.166707 10 N 9.355936 11.814190 12.314196 11.745543 12.724674 11 C 6.831493 6.636545 4.507086 3.998206 3.126586 12 C 6.899396 6.813550 2.997362 4.226098 3.719363 13 C 4.677093 6.147577 2.760000 2.414342 2.473605 14 C 3.359430 4.913991 2.964415 1.380145 1.915427 15 C 3.709890 3.696437 2.423664 2.484208 2.965996 16 C 3.605589 2.336963 3.596615 2.815970 3.210459 17 C 4.713320 1.342805 3.982363 4.138367 4.429033 18 C 5.633798 2.404866 3.561727 5.052713 5.373253 19 C 5.819267 3.570681 2.342941 4.847871 5.134025 20 C 5.125005 4.060427 1.354730 3.792969 4.076247 21 C 2.870411 4.867714 3.269056 2.402089 3.218726 22 C 1.744267 5.041732 4.696188 2.907209 3.875394 23 C 1.715764 6.063077 7.087733 4.512093 5.438744 24 C 2.544561 6.213674 6.692854 4.943295 5.918781 25 C 3.990885 7.240328 7.745831 6.397006 7.375183 26 C 4.709671 8.104292 9.079964 7.369859 8.334248 27 C 6.083392 9.192980 10.122842 8.699841 9.670896 28 C 6.771022 9.507774 10.014741 9.167004 10.146345 29 C 6.299686 8.789654 8.827904 8.412776 9.382867 30 C 4.983863 7.644854 7.616153 7.029395 7.998897 31 C 8.201207 10.768141 11.271577 10.593331 11.572608 32 H 7.345229 6.948466 5.483681 4.581203 3.629062 33 H 7.405463 7.246305 2.706429 4.916222 4.563247 34 H 3.021476 2.588092 4.470588 2.445986 2.848057 35 H 6.255882 2.677678 4.492537 6.023236 6.394752 36 H 3.736156 5.610529 3.078908 3.329037 4.064698 37 H 2.446090 6.671962 8.121894 5.281451 6.152278 38 H 4.435974 8.098027 9.415701 7.231896 8.163726 39 H 6.781259 9.945448 11.136421 9.495869 10.454260 40 H 7.123350 9.275092 8.969551 9.025117 9.977523 41 H 4.914456 7.234682 6.692209 6.572839 7.515216 42 H 5.277485 6.488756 2.223837 3.351403 3.508829 43 H 4.675124 6.978203 3.801612 2.605729 2.691898 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205872 6.633343 6.149487 0.000000 10 N 15.708904 14.235977 13.659728 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439422 12 C 1.319575 2.198232 1.340989 7.206043 14.606469 13 C 3.609248 2.432407 1.453180 4.884061 12.306703 14 C 4.483700 2.896942 2.443662 3.775375 11.367022 15 C 4.978684 3.819164 3.322575 3.615661 10.989497 16 C 5.603180 4.324046 4.244560 4.046864 11.163268 17 C 6.212225 5.294757 5.184981 4.846561 11.415158 18 C 6.498094 5.967665 5.559053 5.113905 11.273802 19 C 5.737175 5.444195 4.775522 5.062392 11.470348 20 C 4.826476 4.347809 3.566401 4.539209 11.488854 21 C 5.803491 4.364702 3.775942 2.407842 9.942344 22 C 7.095583 5.405860 5.046438 1.298653 8.870163 23 C 9.185314 7.243987 7.167334 2.302057 7.769844 24 C 9.314492 7.569928 7.250391 1.377245 6.861856 25 C 10.647094 8.982384 8.576081 2.457541 5.387463 26 C 11.821623 10.041739 9.746740 3.742254 4.826925 27 C 13.057440 11.341457 10.977527 4.877227 3.506010 28 C 13.241539 11.693436 11.178502 5.071668 2.591397 29 C 12.211886 10.805467 10.181042 4.217660 3.507820 30 C 10.884076 9.434178 8.843588 2.833515 4.829293 31 C 14.601718 13.098216 12.546179 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208668 33 H 2.146982 3.227234 2.130130 7.349015 14.522945 34 H 5.892744 4.291830 4.494387 4.141984 11.258976 35 H 7.542619 7.051216 6.639942 5.535675 11.013573 36 H 6.064790 4.910211 4.056507 2.556918 9.689384 37 H 10.036750 8.013100 8.054161 3.344691 7.737966 38 H 11.858777 9.955404 9.802870 4.102064 5.627721 39 H 13.965192 12.178881 11.884067 5.842889 3.486026 40 H 12.533810 11.280704 10.550635 4.846734 3.489228 41 H 10.109245 8.807031 8.109492 2.452352 5.647424 42 H 3.933103 3.308152 2.067125 4.951243 12.111553 43 H 4.152069 2.772470 2.082458 5.053934 12.336928 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480936 2.540598 0.000000 14 C 4.074972 3.610947 1.516145 0.000000 15 C 4.744127 4.148297 2.689487 1.559412 0.000000 16 C 5.148377 5.061342 3.900195 2.590411 1.483026 17 C 5.898658 5.761641 4.990703 3.821323 2.454546 18 C 6.479621 5.908797 5.304310 4.364641 2.818375 19 C 5.932118 4.986483 4.493243 3.867053 2.425012 20 C 4.977466 3.930393 3.169660 2.667490 1.472953 21 C 5.512548 4.808286 2.595597 1.470846 1.576711 22 C 6.628148 6.180988 3.869495 2.619200 2.688720 23 C 8.499788 8.397624 6.063998 4.791332 4.901584 24 C 8.811842 8.385918 6.018481 4.834575 4.749232 25 C 10.215345 9.658310 7.290817 6.184999 5.984877 26 C 11.294860 10.883482 8.486371 7.339916 7.198783 27 C 12.588238 12.073647 9.681883 8.584749 8.372979 28 C 12.909455 12.179302 9.844650 8.843416 8.523544 29 C 11.984573 11.104838 8.841269 7.917961 7.532602 30 C 10.620210 9.802116 7.517149 6.550547 6.205266 31 C 14.306908 13.514998 11.200015 10.235880 9.880299 32 H 1.080490 3.134472 4.463573 4.897949 5.530135 33 H 3.148472 1.079844 2.882887 4.049538 4.422039 34 H 5.199247 5.469854 4.173249 2.767722 2.221493 35 H 7.546481 6.960191 6.336213 5.359806 3.803002 36 H 5.990078 4.919439 2.755289 2.180298 2.208190 37 H 9.263028 9.314731 7.004037 5.731561 5.879561 38 H 11.217587 11.002623 8.605286 7.405457 7.369533 39 H 13.435915 13.014544 10.605645 9.483114 9.308610 40 H 12.417393 11.380489 9.210898 8.390243 7.932145 41 H 9.948692 8.986635 6.786955 5.913922 5.502108 42 H 4.146703 2.668396 1.085569 2.172793 2.893177 43 H 3.889198 3.185380 1.093144 2.118471 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412675 1.450527 0.000000 19 C 2.756058 2.366540 1.343790 0.000000 20 C 2.439366 2.729086 2.351914 1.328591 0.000000 21 C 2.641268 3.735095 4.062468 3.636597 2.647858 22 C 3.126239 4.172574 4.688775 4.610254 3.885671 23 C 4.788632 5.656902 6.389667 6.669600 6.161575 24 C 4.880498 5.632731 6.062408 6.221653 5.788340 25 C 6.132390 6.712382 6.954221 7.133686 6.846952 26 C 7.190468 7.746811 8.098723 8.398016 8.142813 27 C 8.396761 8.852439 9.070963 9.366375 9.200266 28 C 8.689664 9.057719 9.053325 9.246454 9.153787 29 C 7.843625 8.196853 8.050532 8.119715 8.027935 30 C 6.538150 6.990886 6.941509 6.986748 6.796224 31 C 10.051265 10.348501 10.260590 10.456182 10.431027 32 H 5.705343 6.392951 7.101172 6.700077 5.841438 33 H 5.500733 6.100470 5.994774 4.900351 3.901528 34 H 1.081341 2.107277 3.396928 3.837040 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323913 36 H 3.480395 4.387889 4.377974 3.701234 2.720759 37 H 5.620430 6.437493 7.258113 7.640157 7.172850 38 H 7.230389 7.850390 8.385028 8.760481 8.453177 39 H 9.249856 9.700216 9.989668 10.349485 10.190800 40 H 8.343167 8.616531 8.292716 8.270800 8.245828 41 H 5.999398 6.438352 6.245428 6.145739 5.942096 42 H 4.296111 5.227120 5.242665 4.226867 2.929775 43 H 4.684980 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345762 7.349118 9.047507 9.483567 10.918473 33 H 5.014552 6.460567 8.787318 8.611677 9.788193 34 H 2.965313 3.098462 4.346625 4.736675 6.078035 35 H 4.883925 5.320170 6.782434 6.368735 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035149 2.670400 2.141893 42 H 2.762178 4.151191 6.480619 6.206924 7.346853 43 H 3.051764 4.063340 6.029631 6.067317 7.332110 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654239 12.787013 11.411516 33 H 11.074250 12.194196 12.177207 11.026453 9.779191 34 H 6.994311 8.272517 8.735480 8.028416 6.704155 35 H 8.162341 9.020991 8.932671 7.958609 6.975285 36 H 6.258312 7.315365 7.290567 6.190840 4.903157 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730522 9.738342 8.632259 7.369000 43 H 8.453551 9.654836 9.879121 8.944871 7.635931 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464216 4.163290 0.000000 34 H 10.127835 5.620326 6.061118 0.000000 35 H 10.054861 8.139811 6.990064 4.186909 0.000000 36 H 8.604310 6.918891 4.896910 3.974028 5.129435 37 H 6.632312 9.730594 9.760243 5.052147 7.595450 38 H 4.580447 11.775507 11.294072 6.874565 8.503424 39 H 2.671845 14.059698 13.176093 9.046142 9.917105 40 H 2.673134 13.268596 11.201486 8.646716 8.143415 41 H 4.596565 10.791822 8.889453 6.311231 6.326777 42 H 11.039594 5.196830 2.577240 4.782186 6.219362 43 H 11.231964 4.791805 3.555730 4.773909 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622493 2.247662 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949237 4.294403 0.000000 41 H 4.083759 4.785586 4.287524 4.948721 2.478523 42 H 2.503746 7.484764 8.875017 10.707086 8.879330 43 H 3.185552 6.905738 8.517516 10.538159 9.360330 41 42 43 41 H 0.000000 42 H 6.531283 0.000000 43 H 6.982827 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186520 0.0636855 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3992946798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000023 0.000022 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3340 3233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3334 2652. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000691 0.000000228 -0.000000334 2 9 0.000000433 0.000001509 -0.000000237 3 9 0.000001215 -0.000000181 0.000000218 4 8 -0.000000489 -0.000000063 0.000000081 5 1 -0.000000495 -0.000000237 -0.000000353 6 7 0.000000466 -0.000000798 0.000000603 7 7 -0.000000564 -0.000000637 -0.000000020 8 7 0.000000240 -0.000000600 0.000000377 9 7 -0.000000131 -0.000000184 -0.000000270 10 7 -0.000000089 0.000000010 -0.000000045 11 6 0.000000224 0.000000121 -0.000000213 12 6 0.000000655 -0.000000576 -0.000000259 13 6 0.000000005 -0.000000669 0.000000493 14 6 -0.000000088 -0.000000411 0.000000247 15 6 0.000000368 0.000000019 0.000000458 16 6 0.000000117 0.000000566 -0.000000203 17 6 0.000000523 0.000001078 -0.000000138 18 6 0.000001111 0.000001218 0.000000046 19 6 0.000000742 0.000000193 0.000000307 20 6 0.000000814 0.000000317 0.000000187 21 6 0.000000114 -0.000000206 -0.000000012 22 6 -0.000000438 0.000000049 -0.000000035 23 6 -0.000000998 0.000000075 -0.000000248 24 6 -0.000000468 0.000000169 -0.000000214 25 6 -0.000000477 0.000000046 -0.000000161 26 6 -0.000000900 0.000000163 -0.000000149 27 6 -0.000000727 0.000000292 -0.000000290 28 6 -0.000000224 0.000000087 -0.000000139 29 6 0.000000054 -0.000000279 0.000000156 30 6 0.000000052 0.000000028 0.000000108 31 6 -0.000000199 -0.000000064 -0.000000148 32 1 -0.000000195 -0.000000136 0.000000079 33 1 0.000000907 -0.000000890 0.000000497 34 1 -0.000000184 0.000000692 -0.000000224 35 1 0.000001272 0.000001149 0.000000035 36 1 0.000000348 -0.000000542 0.000000201 37 1 -0.000001229 0.000000248 -0.000000395 38 1 -0.000001167 0.000000260 -0.000000449 39 1 -0.000001023 0.000000275 -0.000000394 40 1 0.000000487 -0.000000263 0.000000189 41 1 0.000000335 -0.000000243 0.000000152 42 1 0.000000471 -0.000000795 0.000000321 43 1 -0.000000176 -0.000001015 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000506 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 0.000000115 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities 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= 3.05D-11 DEPred=-1.35D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.07907403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16768 0.83232 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 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 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-0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.320582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137255 7.903302 3.757343 3 9 0 3.818462 9.714441 3.897131 4 8 0 3.133862 5.686785 4.876760 5 1 0 3.390451 5.429201 3.965275 6 7 0 5.357681 7.367969 0.980737 7 7 0 4.538686 5.974587 2.543788 8 7 0 5.011177 7.105342 3.122088 9 7 0 2.005108 7.550181 8.468288 10 7 0 -0.404190 9.354718 15.459114 11 6 0 4.766606 6.183689 1.261114 12 6 0 5.489138 7.921429 2.171400 13 6 0 4.924874 7.275091 4.562737 14 6 0 3.516373 7.001178 5.052424 15 6 0 2.372905 8.051389 4.906473 16 6 0 1.033190 7.531616 4.539911 17 6 0 0.076983 8.365164 4.097100 18 6 0 0.271864 9.797752 4.214312 19 6 0 1.548584 10.216227 4.189084 20 6 0 2.585782 9.405065 4.366256 21 6 0 3.014543 7.630050 6.283713 22 6 0 2.263968 6.939203 7.351956 23 6 0 1.049627 5.495460 8.874053 24 6 0 1.314167 6.747656 9.348833 25 6 0 0.937960 7.291313 10.666854 26 6 0 0.268670 6.512003 11.616532 27 6 0 -0.078744 7.037710 12.848047 28 6 0 0.241585 8.363920 13.153331 29 6 0 0.910791 9.151742 12.213436 30 6 0 1.253408 8.616114 10.983748 31 6 0 -0.115866 8.912710 14.429316 32 1 0 4.496765 5.456325 0.509060 33 1 0 5.909599 8.892044 2.388613 34 1 0 0.829911 6.474755 4.644885 35 1 0 -0.578234 10.415032 4.498067 36 1 0 3.615493 8.436267 6.690836 37 1 0 0.527470 4.685067 9.359729 38 1 0 0.014793 5.481108 11.398222 39 1 0 -0.597003 6.426368 13.577635 40 1 0 1.158798 10.179894 12.450649 41 1 0 1.771635 9.219639 10.249418 42 1 0 5.255227 8.280351 4.805180 43 1 0 5.586402 6.550793 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967673 5.278153 0.000000 4 O 2.844515 4.940494 4.201234 0.000000 5 H 3.741706 5.163771 4.307102 0.981322 0.000000 6 N 7.591467 7.083807 4.047280 4.790694 4.066483 7 N 5.582217 6.116286 4.041877 2.738452 1.906965 8 N 5.633753 6.232455 2.971642 2.935215 2.479348 9 N 2.563262 5.673812 5.372872 4.200644 5.166707 10 N 9.355936 11.814205 12.314205 11.745542 12.724674 11 C 6.831494 6.636550 4.507080 3.998207 3.126586 12 C 6.899399 6.813562 2.997365 4.226101 3.719365 13 C 4.677094 6.147578 2.760001 2.414343 2.473606 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965995 16 C 3.605586 2.336963 3.596614 2.815971 3.210458 17 C 4.713316 1.342804 3.982362 4.138368 4.429033 18 C 5.633794 2.404866 3.561727 5.052714 5.373253 19 C 5.819264 3.570680 2.342941 4.847871 5.134023 20 C 5.125005 4.060427 1.354730 3.792969 4.076246 21 C 2.870411 4.867714 3.269060 2.402089 3.218726 22 C 1.744267 5.041730 4.696192 2.907209 3.875394 23 C 1.715764 6.063074 7.087736 4.512094 5.438745 24 C 2.544561 6.213674 6.692859 4.943295 5.918781 25 C 3.990885 7.240331 7.745837 6.397006 7.375183 26 C 4.709671 8.104270 9.079967 7.369860 8.334249 27 C 6.083392 9.192964 10.122846 8.699842 9.670897 28 C 6.771022 9.507784 10.014750 9.167003 10.146345 29 C 6.299686 8.789687 8.827916 8.412775 9.382866 30 C 4.983863 7.644887 7.616165 7.029394 7.998896 31 C 8.201207 10.768154 11.271586 10.593331 11.572608 32 H 7.345230 6.948469 5.483673 4.581203 3.629062 33 H 7.405468 7.246322 2.706440 4.916226 4.563251 34 H 3.021473 2.588092 4.470587 2.445986 2.848055 35 H 6.255877 2.677678 4.492537 6.023236 6.394751 36 H 3.736156 5.610529 3.078914 3.329037 4.064698 37 H 2.446090 6.671961 8.121897 5.281451 6.152278 38 H 4.435974 8.097980 9.415699 7.231899 8.163729 39 H 6.781259 9.945417 11.136423 9.495870 10.454262 40 H 7.123350 9.275144 8.969567 9.025115 9.977521 41 H 4.914456 7.234737 6.692226 6.572836 7.515214 42 H 5.277485 6.488756 2.223840 3.351403 3.508830 43 H 4.675124 6.978204 3.801614 2.605729 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205874 6.633341 6.149487 0.000000 10 N 15.708906 14.235974 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606470 13 C 3.609249 2.432408 1.453180 4.884059 12.306697 14 C 4.483702 2.896941 2.443662 3.775375 11.367021 15 C 4.978690 3.819161 3.322576 3.615662 10.989502 16 C 5.603189 4.324043 4.244562 4.046865 11.163277 17 C 6.212237 5.294755 5.184985 4.846561 11.415170 18 C 6.498106 5.967664 5.559056 5.113905 11.273814 19 C 5.737184 5.444191 4.775525 5.062392 11.470358 20 C 4.826482 4.347805 3.566402 4.539212 11.488862 21 C 5.803494 4.364700 3.775942 2.407842 9.942343 22 C 7.095586 5.405859 5.046439 1.298653 8.870162 23 C 9.185317 7.243987 7.167335 2.302057 7.769845 24 C 9.314495 7.569926 7.250391 1.377245 6.861856 25 C 10.647097 8.982382 8.576081 2.457541 5.387463 26 C 11.821626 10.041740 9.746743 3.742255 4.826925 27 C 13.057444 11.341457 10.977529 4.877228 3.506010 28 C 13.241541 11.693434 11.178500 5.071667 2.591397 29 C 12.211887 10.805462 10.181037 4.217660 3.507820 30 C 10.884078 9.434174 8.843582 2.833514 4.829293 31 C 14.601720 13.098213 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349020 14.522947 34 H 5.892751 4.291828 4.494389 4.141985 11.258985 35 H 7.542631 7.051214 6.639945 5.535674 11.013588 36 H 6.064792 4.910209 4.056507 2.556917 9.689381 37 H 10.036753 8.013099 8.054161 3.344691 7.737967 38 H 11.858782 9.955407 9.802876 4.102065 5.627721 39 H 13.965196 12.178882 11.884071 5.842890 3.486026 40 H 12.533811 11.280697 10.550627 4.846733 3.489228 41 H 10.109246 8.807024 8.109483 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111548 43 H 4.152068 2.772474 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610950 1.516145 0.000000 15 C 4.744128 4.148304 2.689486 1.559412 0.000000 16 C 5.148380 5.061351 3.900196 2.590411 1.483026 17 C 5.898662 5.761653 4.990704 3.821323 2.454547 18 C 6.479624 5.908809 5.304311 4.364642 2.818376 19 C 5.932119 4.986493 4.493243 3.867052 2.425011 20 C 4.977466 3.930401 3.169660 2.667490 1.472953 21 C 5.512548 4.808289 2.595596 1.470846 1.576711 22 C 6.628149 6.180991 3.869494 2.619200 2.688719 23 C 8.499789 8.397627 6.063997 4.791332 4.901584 24 C 8.811843 8.385921 6.018480 4.834575 4.749232 25 C 10.215346 9.658312 7.290815 6.184999 5.984878 26 C 11.294862 10.883487 8.486375 7.339917 7.198778 27 C 12.588240 12.073651 9.681885 8.584750 8.372976 28 C 12.909456 12.179303 9.844646 8.843416 8.523548 29 C 11.984573 11.104837 8.841259 7.917959 7.532613 30 C 10.620210 9.802116 7.517139 6.550544 6.205277 31 C 14.306908 13.514999 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463573 4.897948 5.530134 33 H 3.148471 1.079844 2.882887 4.049543 4.422050 34 H 5.199249 5.469862 4.173249 2.767722 2.221494 35 H 7.546485 6.960204 6.336214 5.359806 3.803002 36 H 5.990078 4.919441 2.755288 2.180298 2.208190 37 H 9.263029 9.314733 7.004036 5.731560 5.879561 38 H 11.217589 11.002630 8.605297 7.405460 7.369521 39 H 13.435917 13.014550 10.605651 9.483116 9.308603 40 H 12.417392 11.380486 9.210882 8.390240 7.932161 41 H 9.948691 8.986632 6.786938 5.913918 5.502126 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889199 3.185377 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126238 4.172572 4.688773 4.610252 3.885672 23 C 4.788631 5.656900 6.389664 6.669598 6.161575 24 C 4.880499 5.632730 6.062407 6.221652 5.788341 25 C 6.132393 6.712384 6.954223 7.133687 6.846955 26 C 7.190456 7.746793 8.098704 8.398003 8.142807 27 C 8.396753 8.852427 9.070950 9.366366 9.200263 28 C 8.689671 9.057727 9.053334 9.246460 9.153793 29 C 7.843645 8.196880 8.050561 8.119737 8.027950 30 C 6.538170 6.990914 6.941539 6.986770 6.796239 31 C 10.051273 10.348511 10.260601 10.456190 10.431035 32 H 5.705344 6.392953 7.101174 6.700076 5.841436 33 H 5.500747 6.100487 5.994793 4.900368 3.901541 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720761 37 H 5.620430 6.437493 7.258112 7.640156 7.172851 38 H 7.230363 7.850353 8.384991 8.760454 8.453164 39 H 9.249840 9.700192 9.989643 10.349467 10.190792 40 H 8.343196 8.616574 8.292763 8.270835 8.245850 41 H 5.999433 6.438400 6.245481 6.145779 5.942122 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047508 9.483567 10.918473 33 H 5.014557 6.460572 8.787322 8.611681 9.788197 34 H 2.965313 3.098462 4.346625 4.736676 6.078038 35 H 4.883923 5.320167 6.782431 6.368732 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151191 6.480619 6.206923 7.346851 43 H 3.051763 4.063338 6.029630 6.067314 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787014 11.411517 33 H 11.074257 12.194202 12.177210 11.026453 9.779192 34 H 6.994300 8.272511 8.735487 8.028434 6.704174 35 H 8.162317 9.020973 8.932680 7.958644 6.975319 36 H 6.258314 7.315367 7.290565 6.190834 4.903151 37 H 2.915105 4.250976 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624809 9.730525 9.738338 8.632248 7.368989 43 H 8.453558 9.654840 9.879112 8.944852 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127843 5.620326 6.061129 0.000000 35 H 10.054873 8.139813 6.990083 4.186910 0.000000 36 H 8.604308 6.918890 4.896915 3.974029 5.129433 37 H 6.632312 9.730595 9.760247 5.052148 7.595448 38 H 4.580447 11.775506 11.294082 6.874541 8.503378 39 H 2.671845 14.059698 13.176101 9.046128 9.917073 40 H 2.673134 13.268597 11.201483 8.646743 8.143472 41 H 4.596565 10.791823 8.889450 6.311262 6.326839 42 H 11.039589 5.196829 2.577239 4.782186 6.219361 43 H 11.231954 4.791808 3.555725 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699713 2.453090 0.000000 40 H 6.500080 6.336047 4.949237 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503745 7.484763 8.875029 10.707092 8.879313 43 H 3.185550 6.905736 8.517535 10.538170 9.360301 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990410602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000024 -0.000020 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1944 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2479 2422. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 0.000000142 -0.000000267 2 9 0.000000333 0.000001462 -0.000000274 3 9 0.000000829 -0.000000290 0.000000409 4 8 -0.000000479 -0.000000148 -0.000000083 5 1 -0.000000523 -0.000000153 -0.000000149 6 7 0.000000465 -0.000000584 0.000000171 7 7 -0.000000216 -0.000000278 0.000000091 8 7 0.000000132 -0.000000706 0.000000163 9 7 -0.000000170 -0.000000071 0.000000021 10 7 -0.000000111 -0.000000009 -0.000000079 11 6 0.000000026 -0.000000237 0.000000053 12 6 0.000000529 -0.000000701 0.000000428 13 6 0.000000116 -0.000000703 0.000000228 14 6 -0.000000001 -0.000000293 0.000000044 15 6 0.000000298 0.000000203 0.000000109 16 6 0.000000172 0.000000651 -0.000000118 17 6 0.000000576 0.000001007 -0.000000066 18 6 0.000000978 0.000000974 0.000000024 19 6 0.000001254 0.000000388 0.000000270 20 6 0.000001025 0.000000224 0.000000117 21 6 0.000000118 -0.000000204 0.000000070 22 6 -0.000000346 -0.000000125 -0.000000112 23 6 -0.000000915 0.000000206 -0.000000287 24 6 -0.000000531 0.000000005 -0.000000179 25 6 -0.000000447 0.000000055 -0.000000130 26 6 -0.000000796 0.000000184 -0.000000266 27 6 -0.000000694 0.000000232 -0.000000245 28 6 -0.000000281 0.000000027 -0.000000064 29 6 0.000000041 -0.000000147 0.000000109 30 6 -0.000000005 -0.000000122 0.000000027 31 6 -0.000000186 -0.000000012 -0.000000115 32 1 -0.000000185 -0.000000143 -0.000000013 33 1 0.000000875 -0.000000835 0.000000452 34 1 -0.000000196 0.000000677 -0.000000232 35 1 0.000001174 0.000001244 0.000000072 36 1 0.000000351 -0.000000486 0.000000225 37 1 -0.000001213 0.000000312 -0.000000454 38 1 -0.000001111 0.000000271 -0.000000404 39 1 -0.000000969 0.000000267 -0.000000369 40 1 0.000000417 -0.000000231 0.000000171 41 1 0.000000276 -0.000000200 0.000000130 42 1 0.000000421 -0.000000867 0.000000337 43 1 -0.000000200 -0.000000988 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000483 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 203 out of a maximum of 246 All quantities 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= -3.05D-11 DEPred=-5.32D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.89035364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85485 0.14515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000012 0.000004 NO Predicted change in Energy=-6.574019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683753 5.295345 7.292382 2 9 0 -1.137259 7.903306 3.757345 3 9 0 3.818459 9.714437 3.897118 4 8 0 3.133857 5.686785 4.876760 5 1 0 3.390440 5.429202 3.965272 6 7 0 5.357705 7.367964 0.980742 7 7 0 4.538672 5.974595 2.543785 8 7 0 5.011178 7.105341 3.122090 9 7 0 2.005101 7.550184 8.468286 10 7 0 -0.404181 9.354714 15.459118 11 6 0 4.766607 6.183694 1.261113 12 6 0 5.489162 7.921420 2.171407 13 6 0 4.924871 7.275090 4.562739 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372903 8.051389 4.906471 16 6 0 1.033187 7.531618 4.539910 17 6 0 0.076979 8.365167 4.097100 18 6 0 0.271863 9.797755 4.214313 19 6 0 1.548583 10.216227 4.189081 20 6 0 2.585781 9.405065 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263961 6.939205 7.351954 23 6 0 1.049624 5.495461 8.874052 24 6 0 1.314162 6.747658 9.348831 25 6 0 0.937957 7.291315 10.666853 26 6 0 0.268681 6.511999 11.616537 27 6 0 -0.078729 7.037705 12.848054 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910779 9.151746 12.213431 30 6 0 1.253393 8.616119 10.983742 31 6 0 -0.115860 8.912707 14.429319 32 1 0 4.496759 5.456336 0.509056 33 1 0 5.909639 8.892027 2.388624 34 1 0 0.829907 6.474756 4.644884 35 1 0 -0.578233 10.415036 4.498070 36 1 0 3.615490 8.436266 6.690835 37 1 0 0.527469 4.685067 9.359729 38 1 0 0.014816 5.481100 11.398232 39 1 0 -0.596977 6.426358 13.577646 40 1 0 1.158776 10.179901 12.450641 41 1 0 1.771609 9.219648 10.249408 42 1 0 5.255224 8.280350 4.805181 43 1 0 5.586398 6.550792 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307097 0.981322 0.000000 6 N 7.591474 7.083832 4.047279 4.790701 4.066491 7 N 5.582214 6.116277 4.041861 2.738450 1.906965 8 N 5.633753 6.232461 2.971638 2.935217 2.479352 9 N 2.563262 5.673807 5.372879 4.200644 5.166707 10 N 9.355935 11.814207 12.314217 11.745541 12.724672 11 C 6.831497 6.636555 4.507067 3.998211 3.126591 12 C 6.899405 6.813588 2.997372 4.226108 3.719373 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815972 3.210452 17 C 4.713316 1.342805 3.982360 4.138369 4.429027 18 C 5.633795 2.404867 3.561727 5.052715 5.373249 19 C 5.819263 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792969 4.076241 21 C 2.870411 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041727 4.696197 2.907209 3.875394 23 C 1.715764 6.063074 7.087741 4.512093 5.438743 24 C 2.544561 6.213671 6.692866 4.943295 5.918780 25 C 3.990885 7.240329 7.745846 6.397005 7.375183 26 C 4.709670 8.104277 9.079976 7.369859 8.334248 27 C 6.083391 9.192972 10.122856 8.699841 9.670896 28 C 6.771022 9.507785 10.014760 9.167003 10.146344 29 C 6.299686 8.789679 8.827927 8.412775 9.382866 30 C 4.983863 7.644877 7.616174 7.029394 7.998896 31 C 8.201207 10.768156 11.271597 10.593330 11.572607 32 H 7.345232 6.948468 5.483656 4.581206 3.629065 33 H 7.405476 7.246360 2.706464 4.916234 4.563260 34 H 3.021475 2.588092 4.470585 2.445987 2.848049 35 H 6.255877 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671963 8.121902 5.281450 6.152276 38 H 4.435974 8.097995 9.415708 7.231897 8.163726 39 H 6.781258 9.945431 11.136434 9.495869 10.454260 40 H 7.123350 9.275131 8.969577 9.025116 9.977522 41 H 4.914456 7.234719 6.692234 6.572838 7.515215 42 H 5.277483 6.488757 2.223843 3.351403 3.508834 43 H 4.675121 6.978206 3.801615 2.605730 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819152 3.322577 3.615661 10.989504 16 C 5.603206 4.324033 4.244566 4.046863 11.163280 17 C 6.212259 5.294745 5.184990 4.846556 11.415173 18 C 6.498127 5.967653 5.559060 5.113901 11.273818 19 C 5.737199 5.444178 4.775525 5.062389 11.470363 20 C 4.826491 4.347791 3.566401 4.539214 11.488869 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250391 1.377245 6.861855 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746741 3.742254 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506010 28 C 13.241547 11.693430 11.178499 5.071668 2.591397 29 C 12.211894 10.805460 10.181038 4.217660 3.507820 30 C 10.884084 9.434171 8.843584 2.833515 4.829292 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892768 4.291820 4.494393 4.141983 11.258987 35 H 7.542653 7.051203 6.639949 5.535667 11.013590 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955403 9.802873 4.102064 5.627721 39 H 13.965202 12.178878 11.884068 5.842889 3.486026 40 H 12.533817 11.280695 10.550629 4.846734 3.489227 41 H 10.109253 8.807022 8.109486 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772482 2.082459 5.053930 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148382 5.061370 3.900197 2.590412 1.483027 17 C 5.898665 5.761677 4.990705 3.821323 2.454547 18 C 6.479625 5.908833 5.304312 4.364642 2.818376 19 C 5.932115 4.986513 4.493242 3.867051 2.425010 20 C 4.977460 3.930415 3.169659 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869494 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215348 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486370 7.339916 7.198782 27 C 12.588241 12.073655 9.681880 8.584749 8.372979 28 C 12.909457 12.179308 9.844643 8.843416 8.523550 29 C 11.984574 11.104843 8.841259 7.917960 7.532613 30 C 10.620211 9.802122 7.517140 6.550546 6.205276 31 C 14.306909 13.515004 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546486 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263032 9.314738 7.004033 5.731560 5.879563 38 H 11.217591 11.002633 8.605290 7.405458 7.369527 39 H 13.435918 13.014553 10.605645 9.483114 9.308608 40 H 12.417393 11.380493 9.210884 8.390242 7.932159 41 H 9.948692 8.986640 6.786941 5.913920 5.502123 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647860 22 C 3.126236 4.172568 4.688770 4.610250 3.885673 23 C 4.788632 5.656900 6.389665 6.669598 6.161578 24 C 4.880498 5.632728 6.062406 6.221651 5.788344 25 C 6.132393 6.712383 6.954222 7.133688 6.846959 26 C 7.190462 7.746800 8.098712 8.398009 8.142815 27 C 8.396759 8.852434 9.070958 9.366373 9.200271 28 C 8.689673 9.057728 9.053336 9.246464 9.153799 29 C 7.843642 8.196875 8.050555 8.119736 8.027954 30 C 6.538166 6.990906 6.941531 6.986766 6.796240 31 C 10.051275 10.348514 10.260604 10.456195 10.431041 32 H 5.705341 6.392950 7.101169 6.700066 5.841425 33 H 5.500776 6.100524 5.994831 4.900404 3.901570 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640157 7.172855 38 H 7.230373 7.850365 8.385004 8.760464 8.453172 39 H 9.249849 9.700203 9.989655 10.349477 10.190802 40 H 8.343191 8.616564 8.292753 8.270830 8.245852 41 H 5.999423 6.438385 6.245464 6.145768 5.942120 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014568 6.460582 8.787331 8.611690 9.788206 34 H 2.965312 3.098460 4.346626 4.736676 6.078039 35 H 4.883920 5.320162 6.782430 6.368729 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074264 12.194209 12.177219 11.026463 9.779203 34 H 6.994306 8.272516 8.735488 8.028432 6.704171 35 H 8.162324 9.020981 8.932680 7.958634 6.975307 36 H 6.258313 7.315366 7.290565 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624804 9.730520 9.738335 8.632248 7.368990 43 H 8.453550 9.654831 9.879107 8.944851 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127845 5.620326 6.061154 0.000000 35 H 10.054874 8.139809 6.990122 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760255 5.052150 7.595449 38 H 4.580447 11.775508 11.294087 6.874550 8.503392 39 H 2.671844 14.059699 13.176106 9.046136 9.917086 40 H 2.673134 13.268596 11.201495 8.646739 8.143456 41 H 4.596565 10.791822 8.889463 6.311254 6.326816 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791813 3.555713 4.773911 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622496 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500082 6.336046 4.949236 4.294402 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875021 10.707086 8.879315 43 H 3.185547 6.905731 8.517522 10.538158 9.360303 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982801 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988064094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2766 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2138 1820. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 0.000000113 -0.000000309 2 9 0.000000444 0.000001512 -0.000000243 3 9 0.000001121 -0.000000258 0.000000370 4 8 -0.000000499 -0.000000111 -0.000000158 5 1 -0.000000463 -0.000000068 -0.000000059 6 7 0.000000368 -0.000000366 0.000000244 7 7 -0.000000007 -0.000000428 0.000000011 8 7 0.000000154 -0.000000556 0.000000221 9 7 -0.000000126 -0.000000144 -0.000000051 10 7 -0.000000152 0.000000014 -0.000000033 11 6 -0.000000052 -0.000000474 0.000000175 12 6 0.000000497 -0.000000638 0.000000352 13 6 0.000000102 -0.000000757 0.000000125 14 6 -0.000000091 -0.000000239 0.000000046 15 6 0.000000364 0.000000112 -0.000000093 16 6 0.000000252 0.000000638 -0.000000051 17 6 0.000000424 0.000001040 -0.000000135 18 6 0.000000997 0.000000834 0.000000104 19 6 0.000001177 0.000000688 0.000000162 20 6 0.000000742 -0.000000051 0.000000334 21 6 0.000000012 -0.000000272 0.000000135 22 6 -0.000000155 -0.000000059 0.000000007 23 6 -0.000000889 0.000000163 -0.000000345 24 6 -0.000000490 0.000000087 -0.000000129 25 6 -0.000000411 0.000000014 -0.000000140 26 6 -0.000000792 0.000000167 -0.000000328 27 6 -0.000000765 0.000000026 -0.000000300 28 6 -0.000000259 -0.000000012 -0.000000161 29 6 0.000000187 -0.000000050 -0.000000062 30 6 0.000000032 -0.000000113 0.000000014 31 6 -0.000000245 0.000000115 0.000000164 32 1 -0.000000181 -0.000000164 -0.000000043 33 1 0.000000816 -0.000000820 0.000000464 34 1 -0.000000189 0.000000740 -0.000000233 35 1 0.000001209 0.000001205 0.000000039 36 1 0.000000272 -0.000000487 0.000000203 37 1 -0.000001262 0.000000330 -0.000000447 38 1 -0.000001180 0.000000313 -0.000000417 39 1 -0.000001050 0.000000279 -0.000000350 40 1 0.000000446 -0.000000207 0.000000213 41 1 0.000000296 -0.000000227 0.000000156 42 1 0.000000426 -0.000000880 0.000000351 43 1 -0.000000222 -0.000001010 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000074 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities 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= 4.09D-11 DEPred=-6.57D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.23542494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24139 0.75861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 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-0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.968317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295345 7.292383 2 9 0 -1.137257 7.903302 3.757345 3 9 0 3.818460 9.714440 3.897124 4 8 0 3.133861 5.686785 4.876760 5 1 0 3.390447 5.429201 3.965275 6 7 0 5.357690 7.367967 0.980739 7 7 0 4.538681 5.974590 2.543787 8 7 0 5.011177 7.105342 3.122089 9 7 0 2.005105 7.550183 8.468287 10 7 0 -0.404186 9.354716 15.459116 11 6 0 4.766606 6.183691 1.261114 12 6 0 5.489147 7.921426 2.171403 13 6 0 4.924873 7.275092 4.562738 14 6 0 3.516372 7.001178 5.052424 15 6 0 2.372904 8.051389 4.906472 16 6 0 1.033189 7.531616 4.539911 17 6 0 0.076981 8.365164 4.097101 18 6 0 0.271863 9.797753 4.214312 19 6 0 1.548583 10.216226 4.189082 20 6 0 2.585781 9.405065 4.366254 21 6 0 3.014541 7.630051 6.283713 22 6 0 2.263965 6.939204 7.351956 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314165 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268671 6.512003 11.616533 27 6 0 -0.078741 7.037709 12.848048 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910790 9.151743 12.213436 30 6 0 1.253405 8.616115 10.983747 31 6 0 -0.115863 8.912709 14.429318 32 1 0 4.496763 5.456329 0.509059 33 1 0 5.909614 8.892038 2.388617 34 1 0 0.829910 6.474755 4.644886 35 1 0 -0.578235 10.415032 4.498068 36 1 0 3.615492 8.436267 6.690835 37 1 0 0.527471 4.685067 9.359729 38 1 0 0.014796 5.481107 11.398224 39 1 0 -0.596998 6.426366 13.577637 40 1 0 1.158795 10.179895 12.450648 41 1 0 1.771630 9.219641 10.249417 42 1 0 5.255226 8.280352 4.805180 43 1 0 5.586401 6.550794 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163769 4.307100 0.981322 0.000000 6 N 7.591469 7.083817 4.047279 4.790697 4.066487 7 N 5.582215 6.116283 4.041870 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479350 9 N 2.563262 5.673809 5.372876 4.200644 5.166707 10 N 9.355936 11.814205 12.314211 11.745542 12.724673 11 C 6.831495 6.636553 4.507074 3.998208 3.126588 12 C 6.899401 6.813573 2.997368 4.226104 3.719368 13 C 4.677093 6.147579 2.760002 2.414343 2.473608 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965994 16 C 3.605586 2.336963 3.596613 2.815971 3.210456 17 C 4.713315 1.342805 3.982361 4.138369 4.429031 18 C 5.633794 2.404866 3.561727 5.052714 5.373251 19 C 5.819263 3.570680 2.342941 4.847870 5.134020 20 C 5.125005 4.060428 1.354730 3.792969 4.076244 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696194 2.907209 3.875394 23 C 1.715764 6.063073 7.087738 4.512093 5.438744 24 C 2.544561 6.213671 6.692863 4.943295 5.918781 25 C 3.990885 7.240329 7.745841 6.397005 7.375183 26 C 4.709671 8.104269 9.079971 7.369859 8.334248 27 C 6.083392 9.192964 10.122850 8.699841 9.670896 28 C 6.771022 9.507784 10.014755 9.167003 10.146344 29 C 6.299686 8.789685 8.827922 8.412775 9.382866 30 C 4.983863 7.644885 7.616170 7.029394 7.998895 31 C 8.201207 10.768154 11.271591 10.593330 11.572607 32 H 7.345230 6.948469 5.483666 4.581204 3.629063 33 H 7.405471 7.246338 2.706449 4.916229 4.563254 34 H 3.021473 2.588092 4.470586 2.445987 2.848053 35 H 6.255877 2.677679 4.492537 6.023237 6.394749 36 H 3.736155 5.610529 3.078919 3.329037 4.064698 37 H 2.446090 6.671961 8.121899 5.281450 6.152277 38 H 4.435974 8.097980 9.415703 7.231898 8.163728 39 H 6.781259 9.945418 11.136428 9.495870 10.454261 40 H 7.123350 9.275142 8.969573 9.025115 9.977521 41 H 4.914456 7.234733 6.692231 6.572837 7.515214 42 H 5.277485 6.488757 2.223841 3.351403 3.508832 43 H 4.675123 6.978205 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149487 0.000000 10 N 15.708908 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206048 14.606472 13 C 3.609249 2.432408 1.453180 4.884059 12.306696 14 C 4.483705 2.896939 2.443662 3.775375 11.367021 15 C 4.978695 3.819158 3.322577 3.615662 10.989503 16 C 5.603196 4.324039 4.244564 4.046864 11.163278 17 C 6.212246 5.294751 5.184987 4.846558 11.415171 18 C 6.498115 5.967659 5.559058 5.113903 11.273816 19 C 5.737190 5.444186 4.775525 5.062390 11.470360 20 C 4.826485 4.347799 3.566401 4.539213 11.488866 21 C 5.803496 4.364699 3.775942 2.407843 9.942343 22 C 7.095588 5.405857 5.046439 1.298653 8.870162 23 C 9.185320 7.243985 7.167335 2.302057 7.769844 24 C 9.314498 7.569925 7.250391 1.377245 6.861855 25 C 10.647099 8.982381 8.576081 2.457541 5.387463 26 C 11.821629 10.041738 9.746743 3.742255 4.826925 27 C 13.057446 11.341455 10.977528 4.877228 3.506010 28 C 13.241543 11.693432 11.178500 5.071667 2.591397 29 C 12.211890 10.805461 10.181037 4.217660 3.507820 30 C 10.884080 9.434173 8.843583 2.833514 4.829293 31 C 14.601722 13.098212 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349024 14.522950 34 H 5.892758 4.291825 4.494391 4.141984 11.258985 35 H 7.542640 7.051210 6.639947 5.535670 11.013588 36 H 6.064794 4.910208 4.056507 2.556918 9.689381 37 H 10.036755 8.013098 8.054161 3.344691 7.737967 38 H 11.858784 9.955406 9.802876 4.102064 5.627721 39 H 13.965198 12.178881 11.884070 5.842889 3.486026 40 H 12.533814 11.280696 10.550628 4.846733 3.489227 41 H 10.109249 8.807023 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111547 43 H 4.152067 2.772477 2.082459 5.053931 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610953 1.516145 0.000000 15 C 4.744127 4.148309 2.689486 1.559412 0.000000 16 C 5.148380 5.061359 3.900196 2.590412 1.483027 17 C 5.898663 5.761663 4.990704 3.821323 2.454547 18 C 6.479625 5.908819 5.304311 4.364642 2.818376 19 C 5.932117 4.986501 4.493242 3.867052 2.425010 20 C 4.977463 3.930406 3.169660 2.667490 1.472953 21 C 5.512548 4.808292 2.595596 1.470846 1.576710 22 C 6.628149 6.180994 3.869494 2.619200 2.688719 23 C 8.499790 8.397629 6.063997 4.791332 4.901584 24 C 8.811844 8.385923 6.018480 4.834575 4.749232 25 C 10.215347 9.658315 7.290814 6.184999 5.984879 26 C 11.294862 10.883489 8.486374 7.339917 7.198779 27 C 12.588240 12.073653 9.681884 8.584750 8.372977 28 C 12.909456 12.179305 9.844645 8.843416 8.523549 29 C 11.984573 11.104840 8.841259 7.917959 7.532613 30 C 10.620210 9.802118 7.517139 6.550545 6.205277 31 C 14.306909 13.515002 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049547 4.422059 34 H 5.199251 5.469869 4.173249 2.767722 2.221494 35 H 7.546486 6.960214 6.336214 5.359805 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263029 9.314735 7.004035 5.731560 5.879562 38 H 11.217590 11.002632 8.605295 7.405459 7.369522 39 H 13.435917 13.014551 10.605649 9.483115 9.308604 40 H 12.417392 11.380489 9.210883 8.390241 7.932161 41 H 9.948691 8.986635 6.786938 5.913919 5.502126 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889201 3.185374 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610251 3.885672 23 C 4.788630 5.656899 6.389664 6.669598 6.161576 24 C 4.880498 5.632729 6.062406 6.221651 5.788343 25 C 6.132392 6.712383 6.954222 7.133687 6.846957 26 C 7.190457 7.746793 8.098705 8.398004 8.142810 27 C 8.396754 8.852427 9.070951 9.366368 9.200266 28 C 8.689671 9.057727 9.053335 9.246462 9.153796 29 C 7.843645 8.196879 8.050561 8.119738 8.027953 30 C 6.538169 6.990912 6.941537 6.986770 6.796241 31 C 10.051273 10.348512 10.260603 10.456192 10.431038 32 H 5.705343 6.392952 7.101172 6.700072 5.841431 33 H 5.500758 6.100502 5.994808 4.900382 3.901552 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620430 6.437493 7.258113 7.640156 7.172853 38 H 7.230364 7.850353 8.384992 8.760455 8.453166 39 H 9.249842 9.700193 9.989645 10.349469 10.190795 40 H 8.343196 8.616573 8.292762 8.270836 8.245853 41 H 5.999431 6.438397 6.245478 6.145778 5.942123 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349118 9.047508 9.483567 10.918473 33 H 5.014562 6.460576 8.787326 8.611685 9.788201 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883921 5.320165 6.782430 6.368730 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480618 6.206923 7.346850 43 H 3.051763 4.063338 6.029628 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787014 11.411517 33 H 11.074260 12.194205 12.177214 11.026457 9.779196 34 H 6.994300 8.272511 8.735487 8.028434 6.704173 35 H 8.162317 9.020974 8.932679 7.958642 6.975317 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624808 9.730524 9.738337 8.632248 7.368989 43 H 8.453556 9.654837 9.879110 8.944851 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464222 4.163290 0.000000 34 H 10.127844 5.620326 6.061139 0.000000 35 H 10.054873 8.139812 6.990099 4.186910 0.000000 36 H 8.604308 6.918889 4.896918 3.974029 5.129433 37 H 6.632312 9.730596 9.760250 5.052148 7.595448 38 H 4.580447 11.775506 11.294084 6.874541 8.503379 39 H 2.671845 14.059698 13.176104 9.046129 9.917075 40 H 2.673134 13.268597 11.201488 8.646743 8.143469 41 H 4.596565 10.791823 8.889455 6.311260 6.326834 42 H 11.039588 5.196829 2.577239 4.782185 6.219360 43 H 11.231952 4.791810 3.555720 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949236 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875027 10.707091 8.879313 43 H 3.185548 6.905734 8.517532 10.538167 9.360301 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989753785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000007 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000839 0.000000120 -0.000000280 2 9 0.000000397 0.000001493 -0.000000252 3 9 0.000001061 -0.000000260 0.000000341 4 8 -0.000000484 -0.000000130 -0.000000113 5 1 -0.000000497 -0.000000108 -0.000000115 6 7 0.000000490 -0.000000500 0.000000321 7 7 -0.000000268 -0.000000419 0.000000029 8 7 0.000000184 -0.000000563 0.000000171 9 7 -0.000000158 -0.000000117 -0.000000041 10 7 -0.000000121 0.000000000 -0.000000049 11 6 0.000000002 -0.000000320 0.000000068 12 6 0.000000558 -0.000000649 0.000000278 13 6 0.000000074 -0.000000728 0.000000239 14 6 -0.000000071 -0.000000275 0.000000074 15 6 0.000000350 0.000000099 0.000000075 16 6 0.000000188 0.000000631 -0.000000102 17 6 0.000000511 0.000001033 -0.000000119 18 6 0.000001035 0.000000978 0.000000078 19 6 0.000001059 0.000000503 0.000000206 20 6 0.000000851 0.000000104 0.000000257 21 6 0.000000076 -0.000000230 0.000000088 22 6 -0.000000248 -0.000000061 -0.000000055 23 6 -0.000000898 0.000000179 -0.000000310 24 6 -0.000000504 0.000000050 -0.000000170 25 6 -0.000000434 0.000000032 -0.000000145 26 6 -0.000000789 0.000000165 -0.000000275 27 6 -0.000000709 0.000000148 -0.000000258 28 6 -0.000000267 0.000000015 -0.000000108 29 6 0.000000087 -0.000000109 0.000000041 30 6 -0.000000001 -0.000000095 0.000000024 31 6 -0.000000214 0.000000039 -0.000000014 32 1 -0.000000193 -0.000000150 -0.000000016 33 1 0.000000859 -0.000000866 0.000000465 34 1 -0.000000188 0.000000715 -0.000000238 35 1 0.000001222 0.000001200 0.000000051 36 1 0.000000306 -0.000000494 0.000000210 37 1 -0.000001235 0.000000317 -0.000000446 38 1 -0.000001136 0.000000287 -0.000000408 39 1 -0.000000995 0.000000268 -0.000000358 40 1 0.000000423 -0.000000223 0.000000185 41 1 0.000000276 -0.000000212 0.000000136 42 1 0.000000434 -0.000000860 0.000000342 43 1 -0.000000194 -0.000001013 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities 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= -5.68D-11 DEPred=-1.97D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.62617940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89769 0.10231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.432032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295345 7.292383 2 9 0 -1.137259 7.903299 3.757344 3 9 0 3.818456 9.714439 3.897120 4 8 0 3.133860 5.686785 4.876760 5 1 0 3.390445 5.429202 3.965274 6 7 0 5.357699 7.367966 0.980741 7 7 0 4.538677 5.974594 2.543786 8 7 0 5.011178 7.105343 3.122090 9 7 0 2.005103 7.550184 8.468286 10 7 0 -0.404181 9.354715 15.459118 11 6 0 4.766608 6.183694 1.261114 12 6 0 5.489156 7.921424 2.171405 13 6 0 4.924872 7.275093 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033187 7.531615 4.539910 17 6 0 0.076979 8.365162 4.097100 18 6 0 0.271860 9.797751 4.214312 19 6 0 1.548580 10.216225 4.189081 20 6 0 2.585779 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937958 7.291315 10.666853 26 6 0 0.268670 6.512004 11.616532 27 6 0 -0.078741 7.037710 12.848049 28 6 0 0.241588 8.363919 13.153333 29 6 0 0.910792 9.151742 12.213436 30 6 0 1.253406 8.616115 10.983748 31 6 0 -0.115860 8.912708 14.429319 32 1 0 4.496763 5.456333 0.509057 33 1 0 5.909628 8.892034 2.388621 34 1 0 0.829909 6.474753 4.644885 35 1 0 -0.578238 10.415030 4.498068 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527472 4.685066 9.359730 38 1 0 0.014793 5.481108 11.398223 39 1 0 -0.596999 6.426366 13.577637 40 1 0 1.158798 10.179894 12.450650 41 1 0 1.771631 9.219641 10.249417 42 1 0 5.255224 8.280353 4.805181 43 1 0 5.586400 6.550796 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163768 4.307098 0.981322 0.000000 6 N 7.591472 7.083826 4.047279 4.790699 4.066489 7 N 5.582215 6.116279 4.041864 2.738451 1.906965 8 N 5.633753 6.232460 2.971639 2.935217 2.479351 9 N 2.563262 5.673809 5.372878 4.200644 5.166707 10 N 9.355936 11.814208 12.314214 11.745541 12.724673 11 C 6.831497 6.636555 4.507070 3.998210 3.126590 12 C 6.899404 6.813582 2.997370 4.226106 3.719371 13 C 4.677092 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964417 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965992 16 C 3.605586 2.336963 3.596613 2.815971 3.210454 17 C 4.713315 1.342805 3.982361 4.138369 4.429029 18 C 5.633794 2.404866 3.561727 5.052715 5.373250 19 C 5.819263 3.570679 2.342941 4.847870 5.134018 20 C 5.125006 4.060428 1.354730 3.792969 4.076242 21 C 2.870411 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063073 7.087740 4.512093 5.438744 24 C 2.544561 6.213671 6.692865 4.943295 5.918781 25 C 3.990885 7.240329 7.745844 6.397005 7.375183 26 C 4.709671 8.104269 9.079973 7.369859 8.334248 27 C 6.083392 9.192965 10.122853 8.699841 9.670896 28 C 6.771022 9.507786 10.014758 9.167003 10.146344 29 C 6.299686 8.789688 8.827925 8.412775 9.382866 30 C 4.983863 7.644887 7.616173 7.029394 7.998895 31 C 8.201207 10.768157 11.271595 10.593330 11.572607 32 H 7.345232 6.948468 5.483660 4.581205 3.629064 33 H 7.405474 7.246352 2.706458 4.916232 4.563257 34 H 3.021474 2.588092 4.470585 2.445987 2.848051 35 H 6.255876 2.677680 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097979 9.415704 7.231898 8.163728 39 H 6.781259 9.945419 11.136430 9.495870 10.454261 40 H 7.123350 9.275145 8.969577 9.025115 9.977521 41 H 4.914456 7.234736 6.692234 6.572837 7.515214 42 H 5.277484 6.488757 2.223843 3.351403 3.508832 43 H 4.675122 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149487 0.000000 10 N 15.708910 14.235971 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483707 2.896937 2.443663 3.775375 11.367021 15 C 4.978699 3.819154 3.322577 3.615662 10.989504 16 C 5.603202 4.324036 4.244565 4.046864 11.163280 17 C 6.212255 5.294747 5.184989 4.846558 11.415174 18 C 6.498123 5.967655 5.559060 5.113902 11.273819 19 C 5.737196 5.444181 4.775525 5.062390 11.470363 20 C 4.826489 4.347794 3.566401 4.539213 11.488868 21 C 5.803499 4.364697 3.775942 2.407843 9.942343 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167335 2.302057 7.769845 24 C 9.314500 7.569924 7.250391 1.377245 6.861856 25 C 10.647101 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041737 9.746743 3.742255 4.826925 27 C 13.057448 11.341454 10.977528 4.877228 3.506011 28 C 13.241545 11.693431 11.178499 5.071667 2.591397 29 C 12.211892 10.805460 10.181036 4.217660 3.507820 30 C 10.884082 9.434171 8.843582 2.833514 4.829293 31 C 14.601724 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892764 4.291822 4.494392 4.141984 11.258988 35 H 7.542648 7.051206 6.639948 5.535669 11.013591 36 H 6.064795 4.910206 4.056507 2.556917 9.689381 37 H 10.036758 8.013098 8.054161 3.344692 7.737967 38 H 11.858786 9.955405 9.802876 4.102064 5.627721 39 H 13.965201 12.178880 11.884070 5.842890 3.486026 40 H 12.533815 11.280695 10.550627 4.846733 3.489227 41 H 10.109251 8.807021 8.109483 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772480 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148315 2.689486 1.559411 0.000000 16 C 5.148381 5.061366 3.900197 2.590412 1.483027 17 C 5.898665 5.761672 4.990705 3.821323 2.454547 18 C 6.479626 5.908828 5.304312 4.364642 2.818376 19 C 5.932116 4.986509 4.493242 3.867051 2.425010 20 C 4.977462 3.930412 3.169660 2.667490 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576710 22 C 6.628150 6.180996 3.869494 2.619200 2.688719 23 C 8.499792 8.397631 6.063996 4.791332 4.901584 24 C 8.811845 8.385925 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486373 7.339917 7.198779 27 C 12.588241 12.073655 9.681883 8.584750 8.372977 28 C 12.909456 12.179307 9.844643 8.843416 8.523550 29 C 11.984573 11.104841 8.841257 7.917959 7.532615 30 C 10.620210 9.802120 7.517138 6.550545 6.205278 31 C 14.306909 13.515003 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049551 4.422068 34 H 5.199252 5.469876 4.173250 2.767722 2.221494 35 H 7.546486 6.960223 6.336214 5.359805 3.803002 36 H 5.990078 4.919444 2.755286 2.180298 2.208191 37 H 9.263031 9.314737 7.004034 5.731560 5.879562 38 H 11.217591 11.002634 8.605295 7.405459 7.369522 39 H 13.435918 13.014553 10.605648 9.483115 9.308604 40 H 12.417392 11.380490 9.210881 8.390240 7.932163 41 H 9.948691 8.986637 6.786937 5.913919 5.502128 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185372 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172569 4.688770 4.610250 3.885673 23 C 4.788631 5.656899 6.389664 6.669598 6.161577 24 C 4.880498 5.632729 6.062406 6.221651 5.788343 25 C 6.132393 6.712384 6.954222 7.133688 6.846958 26 C 7.190457 7.746793 8.098705 8.398004 8.142811 27 C 8.396755 8.852428 9.070952 9.366368 9.200267 28 C 8.689673 9.057729 9.053336 9.246463 9.153798 29 C 7.843647 8.196882 8.050563 8.119740 8.027955 30 C 6.538171 6.990914 6.941539 6.986772 6.796243 31 C 10.051275 10.348514 10.260605 10.456194 10.431040 32 H 5.705342 6.392951 7.101170 6.700069 5.841428 33 H 5.500769 6.100516 5.994823 4.900396 3.901563 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620431 6.437493 7.258113 7.640156 7.172854 38 H 7.230364 7.850352 8.384991 8.760455 8.453166 39 H 9.249842 9.700193 9.989645 10.349470 10.190796 40 H 8.343198 8.616576 8.292765 8.270839 8.245855 41 H 5.999433 6.438400 6.245480 6.145780 5.942126 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014566 6.460580 8.787329 8.611688 9.788204 34 H 2.965312 3.098460 4.346625 4.736676 6.078039 35 H 4.883920 5.320163 6.782429 6.368729 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051762 4.063337 6.029627 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074263 12.194208 12.177217 11.026460 9.779199 34 H 6.994301 8.272512 8.735489 8.028436 6.704175 35 H 8.162316 9.020974 8.932681 7.958644 6.975318 36 H 6.258314 7.315367 7.290565 6.190834 4.903151 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730523 9.738336 8.632246 7.368987 43 H 8.453554 9.654835 9.879107 8.944848 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127846 5.620326 6.061148 0.000000 35 H 10.054875 8.139810 6.990113 4.186910 0.000000 36 H 8.604308 6.918889 4.896921 3.974029 5.129431 37 H 6.632312 9.730597 9.760253 5.052149 7.595448 38 H 4.580447 11.775508 11.294088 6.874541 8.503377 39 H 2.671845 14.059699 13.176106 9.046130 9.917074 40 H 2.673134 13.268597 11.201490 8.646745 8.143472 41 H 4.596565 10.791823 8.889458 6.311263 6.326836 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231949 4.791812 3.555716 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622499 2.247660 0.000000 39 H 8.319424 4.699712 2.453090 0.000000 40 H 6.500080 6.336047 4.949236 4.294403 0.000000 41 H 4.083748 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875026 10.707089 8.879311 43 H 3.185547 6.905732 8.517531 10.538165 9.360297 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982793 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988439752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000001 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3123 2940. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000864 0.000000095 -0.000000280 2 9 0.000000410 0.000001489 -0.000000249 3 9 0.000001119 -0.000000250 0.000000345 4 8 -0.000000499 -0.000000143 -0.000000140 5 1 -0.000000493 -0.000000103 -0.000000082 6 7 0.000000363 -0.000000449 0.000000407 7 7 -0.000000161 -0.000000585 0.000000015 8 7 0.000000224 -0.000000439 0.000000276 9 7 -0.000000155 -0.000000112 0.000000018 10 7 -0.000000147 0.000000011 -0.000000035 11 6 0.000000045 -0.000000271 0.000000008 12 6 0.000000525 -0.000000688 0.000000108 13 6 0.000000081 -0.000000739 0.000000263 14 6 -0.000000058 -0.000000290 0.000000040 15 6 0.000000372 0.000000121 0.000000039 16 6 0.000000178 0.000000639 -0.000000102 17 6 0.000000470 0.000001069 -0.000000120 18 6 0.000001059 0.000000922 0.000000082 19 6 0.000001159 0.000000523 0.000000201 20 6 0.000000701 0.000000113 0.000000272 21 6 0.000000059 -0.000000251 0.000000082 22 6 -0.000000230 -0.000000069 -0.000000050 23 6 -0.000000896 0.000000211 -0.000000327 24 6 -0.000000501 0.000000032 -0.000000166 25 6 -0.000000423 0.000000028 -0.000000138 26 6 -0.000000769 0.000000176 -0.000000304 27 6 -0.000000719 0.000000142 -0.000000243 28 6 -0.000000282 0.000000004 -0.000000097 29 6 0.000000092 -0.000000080 0.000000035 30 6 0.000000000 -0.000000131 0.000000016 31 6 -0.000000192 0.000000032 -0.000000035 32 1 -0.000000186 -0.000000154 0.000000001 33 1 0.000000816 -0.000000861 0.000000486 34 1 -0.000000191 0.000000690 -0.000000232 35 1 0.000001210 0.000001201 0.000000051 36 1 0.000000312 -0.000000470 0.000000213 37 1 -0.000001236 0.000000330 -0.000000456 38 1 -0.000001132 0.000000289 -0.000000403 39 1 -0.000000993 0.000000274 -0.000000358 40 1 0.000000413 -0.000000221 0.000000185 41 1 0.000000273 -0.000000209 0.000000134 42 1 0.000000431 -0.000000847 0.000000344 43 1 -0.000000186 -0.000001030 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.64D-11 DEPred=-1.43D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.68308540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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=-6.529934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295342 7.292382 2 9 0 -1.137252 7.903314 3.757347 3 9 0 3.818470 9.714440 3.897137 4 8 0 3.133859 5.686784 4.876758 5 1 0 3.390448 5.429199 3.965273 6 7 0 5.357673 7.367970 0.980735 7 7 0 4.538684 5.974584 2.543786 8 7 0 5.011175 7.105338 3.122087 9 7 0 2.005111 7.550179 8.468289 10 7 0 -0.404200 9.354721 15.459109 11 6 0 4.766601 6.183688 1.261112 12 6 0 5.489133 7.921427 2.171399 13 6 0 4.924875 7.275085 4.562736 14 6 0 3.516374 7.001175 5.052424 15 6 0 2.372909 8.051390 4.906475 16 6 0 1.033192 7.531622 4.539914 17 6 0 0.076987 8.365172 4.097104 18 6 0 0.271873 9.797760 4.214318 19 6 0 1.548594 10.216232 4.189089 20 6 0 2.585789 9.405066 4.366261 21 6 0 3.014546 7.630047 6.283715 22 6 0 2.263970 6.939201 7.351957 23 6 0 1.049627 5.495459 8.874052 24 6 0 1.314168 6.747654 9.348833 25 6 0 0.937961 7.291312 10.666854 26 6 0 0.268687 6.511997 11.616539 27 6 0 -0.078729 7.037705 12.848053 28 6 0 0.241581 8.363921 13.153329 29 6 0 0.910771 9.151748 12.213426 30 6 0 1.253391 8.616119 10.983740 31 6 0 -0.115874 8.912712 14.429312 32 1 0 4.496758 5.456325 0.509057 33 1 0 5.909593 8.892043 2.388612 34 1 0 0.829910 6.474760 4.644887 35 1 0 -0.578224 10.415041 4.498074 36 1 0 3.615499 8.436262 6.690837 37 1 0 0.527466 4.685067 9.359727 38 1 0 0.014826 5.481096 11.398236 39 1 0 -0.596976 6.426358 13.577646 40 1 0 1.158763 10.179905 12.450633 41 1 0 1.771605 9.219648 10.249405 42 1 0 5.255232 8.280344 4.805180 43 1 0 5.586402 6.550784 5.045161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967673 5.278154 0.000000 4 O 2.844515 4.940494 4.201234 0.000000 5 H 3.741707 5.163772 4.307103 0.981322 0.000000 6 N 7.591466 7.083800 4.047280 4.790693 4.066482 7 N 5.582218 6.116289 4.041880 2.738453 1.906966 8 N 5.633753 6.232454 2.971643 2.935215 2.479348 9 N 2.563262 5.673810 5.372870 4.200644 5.166707 10 N 9.355936 11.814194 12.314201 11.745543 12.724674 11 C 6.831494 6.636549 4.507082 3.998207 3.126586 12 C 6.899398 6.813556 2.997363 4.226100 3.719364 13 C 4.677094 6.147578 2.760001 2.414343 2.473605 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965996 16 C 3.605588 2.336963 3.596615 2.815971 3.210459 17 C 4.713318 1.342804 3.982363 4.138368 4.429034 18 C 5.633796 2.404866 3.561727 5.052714 5.373254 19 C 5.819265 3.570680 2.342941 4.847871 5.134024 20 C 5.125005 4.060427 1.354730 3.792969 4.076247 21 C 2.870411 4.867714 3.269058 2.402089 3.218726 22 C 1.744267 5.041731 4.696191 2.907209 3.875394 23 C 1.715764 6.063075 7.087735 4.512094 5.438745 24 C 2.544561 6.213672 6.692857 4.943296 5.918781 25 C 3.990885 7.240327 7.745834 6.397006 7.375184 26 C 4.709671 8.104278 9.079966 7.369860 8.334249 27 C 6.083392 9.192969 10.122844 8.699842 9.670897 28 C 6.771022 9.507776 10.014746 9.167004 10.146345 29 C 6.299686 8.789668 8.827910 8.412776 9.382867 30 C 4.983863 7.644869 7.616159 7.029395 7.998896 31 C 8.201207 10.768144 11.271581 10.593331 11.572608 32 H 7.345230 6.948469 5.483677 4.581203 3.629062 33 H 7.405465 7.246313 2.706433 4.916224 4.563249 34 H 3.021475 2.588092 4.470587 2.445986 2.848056 35 H 6.255879 2.677678 4.492537 6.023236 6.394752 36 H 3.736156 5.610529 3.078912 3.329037 4.064698 37 H 2.446090 6.671961 8.121896 5.281451 6.152278 38 H 4.435974 8.098000 9.415700 7.231898 8.163728 39 H 6.781259 9.945429 11.136422 9.495870 10.454261 40 H 7.123350 9.275115 8.969559 9.025116 9.977522 41 H 4.914456 7.234708 6.692218 6.572838 7.515215 42 H 5.277485 6.488756 2.223839 3.351403 3.508830 43 H 4.675124 6.978204 3.801613 2.605729 2.691900 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205873 6.633343 6.149487 0.000000 10 N 15.708905 14.235976 13.659727 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206044 14.606470 13 C 3.609249 2.432408 1.453180 4.884060 12.306700 14 C 4.483701 2.896942 2.443662 3.775375 11.367021 15 C 4.978687 3.819164 3.322576 3.615661 10.989499 16 C 5.603184 4.324045 4.244561 4.046864 11.163271 17 C 6.212231 5.294757 5.184984 4.846559 11.415161 18 C 6.498100 5.967666 5.559055 5.113903 11.273805 19 C 5.737179 5.444194 4.775524 5.062391 11.470351 20 C 4.826479 4.347807 3.566401 4.539210 11.488857 21 C 5.803492 4.364702 3.775942 2.407842 9.942343 22 C 7.095584 5.405860 5.046439 1.298653 8.870163 23 C 9.185316 7.243988 7.167335 2.302057 7.769845 24 C 9.314494 7.569928 7.250391 1.377245 6.861856 25 C 10.647095 8.982384 8.576081 2.457541 5.387464 26 C 11.821625 10.041740 9.746742 3.742254 4.826925 27 C 13.057442 11.341457 10.977528 4.877228 3.506010 28 C 13.241540 11.693436 11.178501 5.071667 2.591397 29 C 12.211886 10.805465 10.181040 4.217660 3.507820 30 C 10.884077 9.434177 8.843585 2.833514 4.829293 31 C 14.601718 13.098215 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130129 7.349017 14.522945 34 H 5.892747 4.291830 4.494388 4.141984 11.258979 35 H 7.542625 7.051216 6.639944 5.535672 11.013576 36 H 6.064791 4.910210 4.056507 2.556918 9.689383 37 H 10.036752 8.013100 8.054162 3.344691 7.737967 38 H 11.858780 9.955406 9.802873 4.102064 5.627721 39 H 13.965194 12.178882 11.884069 5.842889 3.486026 40 H 12.533810 11.280701 10.550631 4.846734 3.489228 41 H 10.109245 8.807028 8.109487 2.452351 5.647424 42 H 3.933103 3.308153 2.067125 4.951242 12.111551 43 H 4.152069 2.772472 2.082458 5.053933 12.336923 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610949 1.516145 0.000000 15 C 4.744128 4.148300 2.689487 1.559412 0.000000 16 C 5.148379 5.061346 3.900196 2.590412 1.483026 17 C 5.898661 5.761647 4.990704 3.821323 2.454546 18 C 6.479624 5.908803 5.304311 4.364642 2.818376 19 C 5.932119 4.986488 4.493243 3.867053 2.425011 20 C 4.977466 3.930396 3.169660 2.667490 1.472953 21 C 5.512548 4.808287 2.595596 1.470846 1.576711 22 C 6.628149 6.180990 3.869495 2.619200 2.688720 23 C 8.499789 8.397625 6.063998 4.791332 4.901584 24 C 8.811843 8.385919 6.018481 4.834575 4.749231 25 C 10.215346 9.658311 7.290816 6.184999 5.984877 26 C 11.294861 10.883484 8.486373 7.339916 7.198780 27 C 12.588239 12.073649 9.681884 8.584750 8.372977 28 C 12.909456 12.179302 9.844648 8.843416 8.523545 29 C 11.984573 11.104837 8.841265 7.917960 7.532607 30 C 10.620210 9.802116 7.517144 6.550545 6.205271 31 C 14.306909 13.514999 11.200013 10.235880 9.880300 32 H 1.080490 3.134472 4.463573 4.897949 5.530135 33 H 3.148471 1.079844 2.882887 4.049540 4.422044 34 H 5.199249 5.469858 4.173249 2.767722 2.221494 35 H 7.546484 6.960198 6.336214 5.359806 3.803002 36 H 5.990079 4.919440 2.755288 2.180298 2.208190 37 H 9.263029 9.314732 7.004036 5.731560 5.879561 38 H 11.217589 11.002627 8.605292 7.405458 7.369527 39 H 13.435917 13.014547 10.605648 9.483115 9.308606 40 H 12.417392 11.380487 9.210890 8.390242 7.932152 41 H 9.948691 8.986633 6.786946 5.913920 5.502117 42 H 4.146703 2.668396 1.085569 2.172793 2.893176 43 H 3.889199 3.185379 1.093144 2.118471 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366540 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735095 4.062467 3.636596 2.647859 22 C 3.126238 4.172572 4.688773 4.610253 3.885671 23 C 4.788631 5.656900 6.389665 6.669598 6.161575 24 C 4.880498 5.632729 6.062406 6.221651 5.788340 25 C 6.132390 6.712381 6.954219 7.133685 6.846953 26 C 7.190461 7.746800 8.098711 8.398007 8.142809 27 C 8.396755 8.852430 9.070954 9.366369 9.200263 28 C 8.689666 9.057721 9.053327 9.246455 9.153789 29 C 7.843634 8.196864 8.050543 8.119724 8.027942 30 C 6.538159 6.990898 6.941522 6.986758 6.796230 31 C 10.051267 10.348503 10.260592 10.456184 10.431030 32 H 5.705344 6.392954 7.101174 6.700077 5.841437 33 H 5.500739 6.100478 5.994782 4.900358 3.901533 34 H 1.081341 2.107277 3.396929 3.837039 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323913 36 H 3.480396 4.387889 4.377974 3.701234 2.720761 37 H 5.620430 6.437492 7.258112 7.640156 7.172851 38 H 7.230375 7.850369 8.385007 8.760466 8.453169 39 H 9.249846 9.700201 9.989652 10.349474 10.190795 40 H 8.343180 8.616550 8.292737 8.270815 8.245838 41 H 5.999415 6.438374 6.245452 6.145757 5.942108 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345762 7.349119 9.047508 9.483568 10.918473 33 H 5.014554 6.460569 8.787320 8.611678 9.788194 34 H 2.965313 3.098461 4.346625 4.736675 6.078036 35 H 4.883923 5.320168 6.782431 6.368731 7.078866 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151191 6.480619 6.206924 7.346852 43 H 3.051764 4.063339 6.029631 6.067316 7.332108 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787014 11.411517 33 H 11.074253 12.194198 12.177208 11.026452 9.779191 34 H 6.994304 8.272513 8.735482 8.028424 6.704164 35 H 8.162326 9.020978 8.932671 7.958623 6.975299 36 H 6.258313 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624807 9.730524 9.738341 8.632254 7.368995 43 H 8.453556 9.654839 9.879117 8.944862 7.635922 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464217 4.163290 0.000000 34 H 10.127838 5.620327 6.061123 0.000000 35 H 10.054862 8.139814 6.990073 4.186909 0.000000 36 H 8.604309 6.918891 4.896912 3.974029 5.129433 37 H 6.632312 9.730595 9.760245 5.052148 7.595448 38 H 4.580447 11.775507 11.294077 6.874552 8.503397 39 H 2.671845 14.059698 13.176096 9.046134 9.917085 40 H 2.673134 13.268597 11.201484 8.646729 8.143439 41 H 4.596565 10.791823 8.889450 6.311246 6.326805 42 H 11.039592 5.196829 2.577239 4.782186 6.219361 43 H 11.231961 4.791806 3.555728 4.773910 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622496 2.247661 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949237 4.294403 0.000000 41 H 4.083753 4.785586 4.287524 4.948721 2.478523 42 H 2.503745 7.484763 8.875023 10.707089 8.879321 43 H 3.185551 6.905737 8.517526 10.538166 9.360316 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982812 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186518 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3991740288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000012 0.000012 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2257 2136. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000742 0.000000216 -0.000000288 2 9 0.000000308 0.000001471 -0.000000280 3 9 0.000000834 -0.000000281 0.000000370 4 8 -0.000000457 -0.000000049 -0.000000055 5 1 -0.000000523 -0.000000214 -0.000000222 6 7 0.000000638 -0.000000613 -0.000000026 7 7 -0.000000285 0.000000061 0.000000087 8 7 0.000000091 -0.000000898 0.000000054 9 7 -0.000000152 -0.000000105 -0.000000130 10 7 -0.000000096 0.000000016 -0.000000013 11 6 -0.000000079 -0.000000420 0.000000197 12 6 0.000000527 -0.000000672 0.000000743 13 6 0.000000091 -0.000000671 0.000000153 14 6 -0.000000023 -0.000000284 0.000000143 15 6 0.000000272 0.000000144 0.000000195 16 6 0.000000185 0.000000652 -0.000000137 17 6 0.000000688 0.000000938 -0.000000033 18 6 0.000000893 0.000001041 0.000000002 19 6 0.000001124 0.000000418 0.000000270 20 6 0.000001161 0.000000120 0.000000166 21 6 0.000000111 -0.000000210 0.000000043 22 6 -0.000000390 -0.000000067 -0.000000101 23 6 -0.000000952 0.000000122 -0.000000278 24 6 -0.000000521 0.000000076 -0.000000166 25 6 -0.000000470 0.000000062 -0.000000138 26 6 -0.000000870 0.000000178 -0.000000203 27 6 -0.000000722 0.000000271 -0.000000277 28 6 -0.000000254 0.000000074 -0.000000065 29 6 0.000000064 -0.000000230 0.000000146 30 6 0.000000033 -0.000000042 0.000000079 31 6 -0.000000178 -0.000000078 -0.000000228 32 1 -0.000000191 -0.000000150 -0.000000062 33 1 0.000000939 -0.000000819 0.000000425 34 1 -0.000000190 0.000000743 -0.000000235 35 1 0.000001200 0.000001227 0.000000060 36 1 0.000000336 -0.000000536 0.000000213 37 1 -0.000001218 0.000000280 -0.000000421 38 1 -0.000001160 0.000000278 -0.000000436 39 1 -0.000001009 0.000000280 -0.000000396 40 1 0.000000474 -0.000000261 0.000000186 41 1 0.000000321 -0.000000228 0.000000152 42 1 0.000000425 -0.000000894 0.000000336 43 1 -0.000000233 -0.000000946 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000495 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 0.000000088 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities 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= -7.28D-12 DEPred=-6.53D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.50919777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13418 0.86582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 -0.00000 0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000014 0.000004 NO Predicted change in Energy=-2.927312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683758 5.295344 7.292383 2 9 0 -1.137256 7.903299 3.757345 3 9 0 3.818460 9.714441 3.897127 4 8 0 3.133863 5.686785 4.876760 5 1 0 3.390451 5.429201 3.965275 6 7 0 5.357683 7.367970 0.980737 7 7 0 4.538685 5.974588 2.543788 8 7 0 5.011177 7.105343 3.122088 9 7 0 2.005107 7.550182 8.468288 10 7 0 -0.404189 9.354718 15.459114 11 6 0 4.766607 6.183690 1.261114 12 6 0 5.489140 7.921429 2.171400 13 6 0 4.924874 7.275093 4.562737 14 6 0 3.516373 7.001178 5.052424 15 6 0 2.372904 8.051389 4.906473 16 6 0 1.033189 7.531615 4.539912 17 6 0 0.076981 8.365162 4.097101 18 6 0 0.271862 9.797751 4.214313 19 6 0 1.548582 10.216226 4.189083 20 6 0 2.585780 9.405065 4.366255 21 6 0 3.014542 7.630050 6.283713 22 6 0 2.263968 6.939204 7.351956 23 6 0 1.049628 5.495460 8.874053 24 6 0 1.314167 6.747656 9.348832 25 6 0 0.937960 7.291314 10.666854 26 6 0 0.268665 6.512005 11.616530 27 6 0 -0.078748 7.037712 12.848045 28 6 0 0.241586 8.363920 13.153332 29 6 0 0.910796 9.151741 12.213438 30 6 0 1.253413 8.616113 10.983750 31 6 0 -0.115865 8.912710 14.429317 32 1 0 4.496766 5.456326 0.509060 33 1 0 5.909602 8.892044 2.388614 34 1 0 0.829911 6.474753 4.644886 35 1 0 -0.578236 10.415029 4.498068 36 1 0 3.615492 8.436268 6.690835 37 1 0 0.527472 4.685066 9.359730 38 1 0 0.014784 5.481111 11.398219 39 1 0 -0.597011 6.426371 13.577631 40 1 0 1.158806 10.179891 12.450652 41 1 0 1.771643 9.219637 10.249421 42 1 0 5.255226 8.280353 4.805179 43 1 0 5.586403 6.550795 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201234 0.000000 5 H 3.741706 5.163771 4.307101 0.981322 0.000000 6 N 7.591468 7.083810 4.047279 4.790695 4.066484 7 N 5.582217 6.116287 4.041875 2.738452 1.906965 8 N 5.633753 6.232457 2.971641 2.935215 2.479349 9 N 2.563262 5.673810 5.372874 4.200644 5.166707 10 N 9.355936 11.814204 12.314207 11.745542 12.724674 11 C 6.831495 6.636552 4.507078 3.998208 3.126587 12 C 6.899400 6.813566 2.997365 4.226102 3.719366 13 C 4.677093 6.147578 2.760002 2.414343 2.473607 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965995 16 C 3.605586 2.336963 3.596614 2.815971 3.210457 17 C 4.713315 1.342804 3.982362 4.138368 4.429033 18 C 5.633794 2.404866 3.561727 5.052714 5.373253 19 C 5.819263 3.570680 2.342941 4.847871 5.134022 20 C 5.125005 4.060428 1.354730 3.792969 4.076245 21 C 2.870411 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041729 4.696193 2.907209 3.875394 23 C 1.715764 6.063073 7.087737 4.512094 5.438745 24 C 2.544561 6.213672 6.692861 4.943295 5.918781 25 C 3.990885 7.240329 7.745839 6.397006 7.375183 26 C 4.709671 8.104264 9.079968 7.369860 8.334249 27 C 6.083392 9.192960 10.122847 8.699842 9.670897 28 C 6.771022 9.507783 10.014752 9.167003 10.146345 29 C 6.299686 8.789689 8.827919 8.412775 9.382866 30 C 4.983863 7.644889 7.616168 7.029394 7.998895 31 C 8.201207 10.768153 11.271588 10.593331 11.572608 32 H 7.345230 6.948470 5.483671 4.581203 3.629062 33 H 7.405468 7.246327 2.706441 4.916227 4.563252 34 H 3.021473 2.588092 4.470586 2.445987 2.848055 35 H 6.255877 2.677679 4.492537 6.023237 6.394751 36 H 3.736156 5.610529 3.078916 3.329037 4.064698 37 H 2.446090 6.671961 8.121898 5.281451 6.152278 38 H 4.435974 8.097972 9.415700 7.231900 8.163729 39 H 6.781259 9.945411 11.136424 9.495871 10.454262 40 H 7.123350 9.275148 8.969570 9.025115 9.977521 41 H 4.914456 7.234742 6.692229 6.572836 7.515214 42 H 5.277485 6.488757 2.223840 3.351403 3.508831 43 H 4.675124 6.978204 3.801614 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205875 6.633341 6.149487 0.000000 10 N 15.708907 14.235974 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206046 14.606471 13 C 3.609249 2.432408 1.453180 4.884059 12.306697 14 C 4.483703 2.896940 2.443662 3.775375 11.367021 15 C 4.978691 3.819161 3.322576 3.615662 10.989502 16 C 5.603191 4.324043 4.244563 4.046864 11.163277 17 C 6.212240 5.294755 5.184986 4.846559 11.415170 18 C 6.498109 5.967663 5.559057 5.113903 11.273814 19 C 5.737186 5.444190 4.775525 5.062391 11.470358 20 C 4.826483 4.347803 3.566402 4.539212 11.488863 21 C 5.803495 4.364700 3.775942 2.407843 9.942343 22 C 7.095587 5.405859 5.046439 1.298653 8.870162 23 C 9.185318 7.243987 7.167335 2.302057 7.769845 24 C 9.314496 7.569926 7.250391 1.377245 6.861856 25 C 10.647097 8.982382 8.576081 2.457541 5.387464 26 C 11.821627 10.041740 9.746744 3.742255 4.826925 27 C 13.057444 11.341457 10.977529 4.877228 3.506010 28 C 13.241542 11.693434 11.178500 5.071667 2.591397 29 C 12.211888 10.805462 10.181036 4.217660 3.507820 30 C 10.884078 9.434173 8.843582 2.833514 4.829293 31 C 14.601720 13.098213 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349021 14.522947 34 H 5.892753 4.291828 4.494390 4.141984 11.258985 35 H 7.542634 7.051214 6.639946 5.535671 11.013586 36 H 6.064793 4.910209 4.056507 2.556917 9.689381 37 H 10.036754 8.013099 8.054161 3.344691 7.737967 38 H 11.858783 9.955408 9.802877 4.102065 5.627721 39 H 13.965197 12.178883 11.884071 5.842890 3.486026 40 H 12.533811 11.280697 10.550626 4.846733 3.489228 41 H 10.109246 8.807023 8.109482 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111547 43 H 4.152068 2.772475 2.082459 5.053931 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610951 1.516145 0.000000 15 C 4.744128 4.148305 2.689486 1.559412 0.000000 16 C 5.148380 5.061353 3.900196 2.590412 1.483027 17 C 5.898663 5.761656 4.990704 3.821323 2.454547 18 C 6.479625 5.908812 5.304311 4.364642 2.818376 19 C 5.932119 4.986495 4.493243 3.867052 2.425011 20 C 4.977465 3.930402 3.169660 2.667490 1.472953 21 C 5.512548 4.808290 2.595596 1.470846 1.576710 22 C 6.628149 6.180992 3.869494 2.619200 2.688719 23 C 8.499790 8.397627 6.063997 4.791332 4.901584 24 C 8.811844 8.385921 6.018480 4.834575 4.749232 25 C 10.215346 9.658313 7.290815 6.184999 5.984878 26 C 11.294862 10.883488 8.486376 7.339917 7.198777 27 C 12.588240 12.073652 9.681885 8.584750 8.372975 28 C 12.909456 12.179304 9.844645 8.843416 8.523548 29 C 11.984573 11.104837 8.841258 7.917959 7.532614 30 C 10.620210 9.802116 7.517138 6.550544 6.205278 31 C 14.306909 13.515000 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897948 5.530134 33 H 3.148471 1.079844 2.882886 4.049544 4.422052 34 H 5.199250 5.469864 4.173249 2.767722 2.221494 35 H 7.546486 6.960207 6.336214 5.359806 3.803002 36 H 5.990078 4.919442 2.755287 2.180298 2.208190 37 H 9.263029 9.314734 7.004035 5.731560 5.879561 38 H 11.217590 11.002632 8.605298 7.405460 7.369520 39 H 13.435918 13.014551 10.605652 9.483116 9.308602 40 H 12.417392 11.380486 9.210881 8.390240 7.932162 41 H 9.948691 8.986632 6.786936 5.913918 5.502128 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185377 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636595 2.647859 22 C 3.126238 4.172571 4.688772 4.610252 3.885672 23 C 4.788630 5.656899 6.389664 6.669597 6.161575 24 C 4.880498 5.632729 6.062406 6.221651 5.788342 25 C 6.132392 6.712383 6.954221 7.133686 6.846955 26 C 7.190454 7.746789 8.098700 8.398000 8.142807 27 C 8.396751 8.852423 9.070947 9.366364 9.200262 28 C 8.689670 9.057726 9.053333 9.246460 9.153794 29 C 7.843646 8.196882 8.050563 8.119739 8.027952 30 C 6.538171 6.990916 6.941541 6.986772 6.796240 31 C 10.051272 10.348511 10.260601 10.456190 10.431036 32 H 5.705344 6.392954 7.101174 6.700075 5.841435 33 H 5.500750 6.100491 5.994797 4.900372 3.901544 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720762 37 H 5.620430 6.437492 7.258112 7.640156 7.172852 38 H 7.230359 7.850346 8.384985 8.760450 8.453162 39 H 9.249837 9.700187 9.989638 10.349464 10.190791 40 H 8.343199 8.616578 8.292767 8.270839 8.245853 41 H 5.999436 6.438404 6.245485 6.145783 5.942125 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345761 7.349119 9.047508 9.483568 10.918473 33 H 5.014558 6.460573 8.787323 8.611682 9.788198 34 H 2.965313 3.098461 4.346625 4.736675 6.078038 35 H 4.883922 5.320166 6.782429 6.368730 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926513 6.141673 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151191 6.480619 6.206923 7.346851 43 H 3.051763 4.063338 6.029629 6.067314 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254685 13.654240 12.787014 11.411517 33 H 11.074258 12.194203 12.177211 11.026453 9.779192 34 H 6.994298 8.272509 8.735486 8.028436 6.704176 35 H 8.162312 9.020968 8.932678 7.958646 6.975321 36 H 6.258315 7.315368 7.290565 6.190834 4.903150 37 H 2.915105 4.250975 5.292175 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730526 9.738338 8.632247 7.368988 43 H 8.453559 9.654841 9.879112 8.944850 7.635910 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127843 5.620327 6.061131 0.000000 35 H 10.054871 8.139814 6.990088 4.186910 0.000000 36 H 8.604308 6.918890 4.896915 3.974029 5.129433 37 H 6.632312 9.730596 9.760248 5.052148 7.595447 38 H 4.580447 11.775507 11.294083 6.874537 8.503370 39 H 2.671845 14.059698 13.176102 9.046125 9.917067 40 H 2.673134 13.268597 11.201483 8.646746 8.143476 41 H 4.596565 10.791823 8.889450 6.311265 6.326844 42 H 11.039589 5.196829 2.577239 4.782186 6.219361 43 H 11.231954 4.791808 3.555724 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622500 2.247660 0.000000 39 H 8.319425 4.699713 2.453090 0.000000 40 H 6.500079 6.336047 4.949237 4.294403 0.000000 41 H 4.083746 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484763 8.875030 10.707093 8.879311 43 H 3.185549 6.905735 8.517537 10.538171 9.360298 41 42 43 41 H 0.000000 42 H 6.531262 0.000000 43 H 6.982792 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990101982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000015 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3340 3233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3325 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000143 -0.000000293 2 9 0.000000342 0.000001465 -0.000000269 3 9 0.000000938 -0.000000265 0.000000389 4 8 -0.000000491 -0.000000128 -0.000000089 5 1 -0.000000513 -0.000000153 -0.000000152 6 7 0.000000447 -0.000000558 0.000000122 7 7 -0.000000172 -0.000000273 0.000000062 8 7 0.000000135 -0.000000721 0.000000162 9 7 -0.000000157 -0.000000125 -0.000000014 10 7 -0.000000109 -0.000000025 -0.000000130 11 6 -0.000000008 -0.000000292 0.000000111 12 6 0.000000523 -0.000000683 0.000000469 13 6 0.000000104 -0.000000707 0.000000216 14 6 0.000000006 -0.000000254 0.000000067 15 6 0.000000300 0.000000116 0.000000088 16 6 0.000000179 0.000000646 -0.000000119 17 6 0.000000581 0.000001063 -0.000000083 18 6 0.000000970 0.000000927 0.000000052 19 6 0.000001172 0.000000479 0.000000253 20 6 0.000000955 0.000000155 0.000000173 21 6 0.000000106 -0.000000236 0.000000086 22 6 -0.000000319 -0.000000077 -0.000000073 23 6 -0.000000925 0.000000189 -0.000000291 24 6 -0.000000494 0.000000070 -0.000000174 25 6 -0.000000440 0.000000051 -0.000000125 26 6 -0.000000742 0.000000165 -0.000000278 27 6 -0.000000680 0.000000111 -0.000000253 28 6 -0.000000267 0.000000010 -0.000000133 29 6 0.000000051 -0.000000074 0.000000005 30 6 -0.000000037 -0.000000124 -0.000000006 31 6 -0.000000239 0.000000077 0.000000103 32 1 -0.000000186 -0.000000143 -0.000000023 33 1 0.000000877 -0.000000811 0.000000455 34 1 -0.000000192 0.000000700 -0.000000233 35 1 0.000001204 0.000001224 0.000000060 36 1 0.000000336 -0.000000493 0.000000212 37 1 -0.000001231 0.000000301 -0.000000448 38 1 -0.000001076 0.000000262 -0.000000382 39 1 -0.000000946 0.000000252 -0.000000330 40 1 0.000000374 -0.000000204 0.000000169 41 1 0.000000234 -0.000000193 0.000000124 42 1 0.000000421 -0.000000877 0.000000339 43 1 -0.000000203 -0.000000989 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000064 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities 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= 1.41D-11 DEPred=-2.93D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.32237544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44344 0.55656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.312161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295345 7.292382 2 9 0 -1.137261 7.903307 3.757345 3 9 0 3.818458 9.714435 3.897114 4 8 0 3.133855 5.686784 4.876759 5 1 0 3.390434 5.429203 3.965271 6 7 0 5.357716 7.367962 0.980744 7 7 0 4.538664 5.974599 2.543783 8 7 0 5.011178 7.105340 3.122091 9 7 0 2.005098 7.550185 8.468284 10 7 0 -0.404177 9.354713 15.459120 11 6 0 4.766606 6.183698 1.261112 12 6 0 5.489173 7.921416 2.171410 13 6 0 4.924870 7.275089 4.562740 14 6 0 3.516367 7.001177 5.052423 15 6 0 2.372901 8.051389 4.906471 16 6 0 1.033185 7.531618 4.539909 17 6 0 0.076978 8.365167 4.097100 18 6 0 0.271862 9.797756 4.214312 19 6 0 1.548583 10.216226 4.189080 20 6 0 2.585781 9.405064 4.366249 21 6 0 3.014537 7.630051 6.283711 22 6 0 2.263959 6.939206 7.351953 23 6 0 1.049624 5.495461 8.874053 24 6 0 1.314160 6.747658 9.348830 25 6 0 0.937956 7.291315 10.666853 26 6 0 0.268686 6.511998 11.616540 27 6 0 -0.078724 7.037703 12.848056 28 6 0 0.241589 8.363918 13.153334 29 6 0 0.910774 9.151748 12.213430 30 6 0 1.253388 8.616121 10.983740 31 6 0 -0.115857 8.912707 14.429321 32 1 0 4.496754 5.456342 0.509053 33 1 0 5.909659 8.892019 2.388630 34 1 0 0.829905 6.474757 4.644883 35 1 0 -0.578234 10.415037 4.498069 36 1 0 3.615489 8.436266 6.690834 37 1 0 0.527469 4.685067 9.359730 38 1 0 0.014824 5.481097 11.398236 39 1 0 -0.596967 6.426355 13.577651 40 1 0 1.158768 10.179904 12.450638 41 1 0 1.771599 9.219652 10.249404 42 1 0 5.255223 8.280349 4.805182 43 1 0 5.586396 6.550791 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967677 5.278150 0.000000 4 O 2.844513 4.940495 4.201233 0.000000 5 H 3.741704 5.163763 4.307094 0.981322 0.000000 6 N 7.591477 7.083843 4.047279 4.790705 4.066495 7 N 5.582213 6.116271 4.041853 2.738449 1.906965 8 N 5.633753 6.232463 2.971635 2.935218 2.479354 9 N 2.563262 5.673805 5.372882 4.200644 5.166706 10 N 9.355936 11.814210 12.314221 11.745541 12.724672 11 C 6.831499 6.636556 4.507061 3.998212 3.126593 12 C 6.899408 6.813600 2.997376 4.226111 3.719377 13 C 4.677091 6.147580 2.760003 2.414343 2.473612 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709890 3.696438 2.423666 2.484208 2.965989 16 C 3.605588 2.336963 3.596612 2.815972 3.210449 17 C 4.713317 1.342805 3.982359 4.138369 4.429024 18 C 5.633796 2.404867 3.561727 5.052715 5.373246 19 C 5.819264 3.570679 2.342941 4.847869 5.134014 20 C 5.125007 4.060428 1.354729 3.792969 4.076239 21 C 2.870410 4.867712 3.269066 2.402090 3.218726 22 C 1.744267 5.041725 4.696199 2.907209 3.875393 23 C 1.715764 6.063075 7.087743 4.512092 5.438743 24 C 2.544561 6.213670 6.692868 4.943295 5.918780 25 C 3.990885 7.240329 7.745848 6.397005 7.375182 26 C 4.709670 8.104281 9.079979 7.369858 8.334247 27 C 6.083391 9.192976 10.122860 8.699840 9.670895 28 C 6.771021 9.507786 10.014764 9.167003 10.146343 29 C 6.299686 8.789677 8.827930 8.412775 9.382866 30 C 4.983863 7.644874 7.616177 7.029394 7.998895 31 C 8.201207 10.768158 11.271601 10.593330 11.572607 32 H 7.345233 6.948465 5.483648 4.581207 3.629066 33 H 7.405480 7.246379 2.706476 4.916239 4.563264 34 H 3.021476 2.588092 4.470584 2.445987 2.848046 35 H 6.255878 2.677681 4.492537 6.023237 6.394743 36 H 3.736155 5.610529 3.078926 3.329037 4.064698 37 H 2.446090 6.671965 8.121904 5.281450 6.152276 38 H 4.435973 8.098001 9.415711 7.231896 8.163725 39 H 6.781258 9.945437 11.136438 9.495868 10.454259 40 H 7.123350 9.275127 8.969581 9.025116 9.977522 41 H 4.914456 7.234713 6.692237 6.572838 7.515215 42 H 5.277482 6.488757 2.223845 3.351403 3.508835 43 H 4.675119 6.978206 3.801616 2.605730 2.691912 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633336 6.149487 0.000000 10 N 15.708914 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206055 14.606477 13 C 3.609249 2.432409 1.453180 4.884058 12.306693 14 C 4.483711 2.896934 2.443663 3.775375 11.367020 15 C 4.978707 3.819146 3.322578 3.615661 10.989506 16 C 5.603214 4.324027 4.244567 4.046862 11.163281 17 C 6.212269 5.294738 5.184991 4.846555 11.415175 18 C 6.498136 5.967645 5.559061 5.113899 11.273821 19 C 5.737206 5.444170 4.775525 5.062388 11.470366 20 C 4.826495 4.347784 3.566400 4.539214 11.488872 21 C 5.803503 4.364693 3.775942 2.407843 9.942344 22 C 7.095595 5.405854 5.046439 1.298653 8.870162 23 C 9.185327 7.243983 7.167335 2.302057 7.769844 24 C 9.314505 7.569922 7.250391 1.377245 6.861855 25 C 10.647106 8.982377 8.576081 2.457541 5.387463 26 C 11.821635 10.041734 9.746740 3.742254 4.826925 27 C 13.057452 11.341451 10.977526 4.877228 3.506010 28 C 13.241549 11.693429 11.178499 5.071668 2.591397 29 C 12.211896 10.805458 10.181038 4.217660 3.507820 30 C 10.884087 9.434170 8.843584 2.833515 4.829292 31 C 14.601728 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349035 14.522959 34 H 5.892776 4.291815 4.494394 4.141982 11.258989 35 H 7.542662 7.051196 6.639950 5.535665 11.013593 36 H 6.064797 4.910203 4.056506 2.556918 9.689381 37 H 10.036763 8.013096 8.054161 3.344692 7.737967 38 H 11.858790 9.955401 9.802872 4.102064 5.627721 39 H 13.965204 12.178876 11.884067 5.842889 3.486026 40 H 12.533820 11.280694 10.550630 4.846734 3.489227 41 H 10.109256 8.807021 8.109487 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111542 43 H 4.152063 2.772486 2.082459 5.053929 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610961 1.516145 0.000000 15 C 4.744126 4.148325 2.689486 1.559411 0.000000 16 C 5.148382 5.061380 3.900197 2.590412 1.483027 17 C 5.898665 5.761689 4.990706 3.821323 2.454547 18 C 6.479624 5.908844 5.304312 4.364642 2.818377 19 C 5.932112 4.986522 4.493242 3.867051 2.425009 20 C 4.977457 3.930422 3.169659 2.667490 1.472953 21 C 5.512548 4.808299 2.595595 1.470846 1.576710 22 C 6.628151 6.181001 3.869493 2.619200 2.688718 23 C 8.499793 8.397635 6.063994 4.791332 4.901585 24 C 8.811846 8.385929 6.018478 4.834574 4.749233 25 C 10.215348 9.658320 7.290812 6.184999 5.984880 26 C 11.294864 10.883493 8.486368 7.339916 7.198783 27 C 12.588241 12.073657 9.681878 8.584749 8.372981 28 C 12.909457 12.179310 9.844642 8.843416 8.523551 29 C 11.984574 11.104846 8.841259 7.917960 7.532613 30 C 10.620211 9.802125 7.517140 6.550546 6.205275 31 C 14.306909 13.515006 11.200006 10.235879 9.880307 32 H 1.080490 3.134472 4.463575 4.897947 5.530127 33 H 3.148471 1.079844 2.882885 4.049558 4.422085 34 H 5.199254 5.469888 4.173250 2.767722 2.221494 35 H 7.546485 6.960239 6.336214 5.359805 3.803002 36 H 5.990076 4.919447 2.755285 2.180298 2.208191 37 H 9.263033 9.314741 7.004032 5.731559 5.879563 38 H 11.217591 11.002635 8.605287 7.405457 7.369528 39 H 13.435919 13.014555 10.605642 9.483114 9.308610 40 H 12.417393 11.380496 9.210885 8.390242 7.932159 41 H 9.948692 8.986643 6.786943 5.913921 5.502121 42 H 4.146701 2.668393 1.085569 2.172793 2.893175 43 H 3.889204 3.185367 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062465 3.636592 2.647860 22 C 3.126235 4.172568 4.688769 4.610249 3.885673 23 C 4.788633 5.656901 6.389667 6.669599 6.161580 24 C 4.880498 5.632728 6.062406 6.221651 5.788345 25 C 6.132394 6.712384 6.954223 7.133689 6.846960 26 C 7.190465 7.746803 8.098716 8.398012 8.142817 27 C 8.396761 8.852437 9.070962 9.366376 9.200274 28 C 8.689674 9.057730 9.053338 9.246466 9.153801 29 C 7.843642 8.196873 8.050554 8.119735 8.027955 30 C 6.538164 6.990903 6.941528 6.986765 6.796241 31 C 10.051277 10.348515 10.260607 10.456197 10.431044 32 H 5.705338 6.392946 7.101164 6.700061 5.841420 33 H 5.500790 6.100542 5.994850 4.900422 3.901584 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377974 3.701234 2.720765 37 H 5.620434 6.437496 7.258117 7.640158 7.172856 38 H 7.230376 7.850370 8.385010 8.760468 8.453175 39 H 9.249853 9.700208 9.989661 10.349482 10.190805 40 H 8.343189 8.616561 8.292750 8.270829 8.245852 41 H 5.999420 6.438380 6.245459 6.145765 5.942119 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047511 9.483568 10.918474 33 H 5.014574 6.460587 8.787335 8.611695 9.788210 34 H 2.965312 3.098459 4.346627 4.736676 6.078039 35 H 4.883919 5.320161 6.782431 6.368729 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346847 43 H 3.051761 4.063337 6.029624 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787013 11.411516 33 H 11.074267 12.194212 12.177223 11.026468 9.779208 34 H 6.994308 8.272518 8.735489 8.028431 6.704169 35 H 8.162328 9.020985 8.932681 7.958632 6.975304 36 H 6.258312 7.315365 7.290565 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624802 9.730518 9.738334 8.632248 7.368990 43 H 8.453546 9.654828 9.879105 8.944851 7.635913 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127847 5.620324 6.061166 0.000000 35 H 10.054877 8.139804 6.990141 4.186910 0.000000 36 H 8.604308 6.918887 4.896926 3.974029 5.129431 37 H 6.632312 9.730600 9.760258 5.052152 7.595451 38 H 4.580447 11.775509 11.294090 6.874554 8.503398 39 H 2.671845 14.059700 13.176109 9.046139 9.917093 40 H 2.673134 13.268596 11.201500 8.646737 8.143452 41 H 4.596565 10.791821 8.889469 6.311251 6.326809 42 H 11.039584 5.196828 2.577237 4.782186 6.219359 43 H 11.231946 4.791816 3.555707 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247660 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949236 4.294403 0.000000 41 H 4.083754 4.785587 4.287525 4.948721 2.478523 42 H 2.503741 7.484759 8.875018 10.707083 8.879315 43 H 3.185546 6.905729 8.517517 10.538154 9.360304 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982803 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986981505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1042 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1875 5. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000883 0.000000063 -0.000000296 2 9 0.000000515 0.000001548 -0.000000219 3 9 0.000001139 -0.000000281 0.000000352 4 8 -0.000000516 -0.000000158 -0.000000189 5 1 -0.000000454 -0.000000016 -0.000000020 6 7 0.000000392 -0.000000433 0.000000313 7 7 -0.000000112 -0.000000406 -0.000000016 8 7 0.000000123 -0.000000515 0.000000391 9 7 -0.000000132 -0.000000096 0.000000009 10 7 -0.000000190 0.000000069 0.000000115 11 6 -0.000000032 -0.000000427 0.000000116 12 6 0.000000559 -0.000000690 0.000000210 13 6 0.000000121 -0.000000783 0.000000057 14 6 -0.000000080 -0.000000229 -0.000000048 15 6 0.000000406 0.000000142 -0.000000126 16 6 0.000000252 0.000000673 -0.000000042 17 6 0.000000309 0.000000961 -0.000000166 18 6 0.000001057 0.000000862 0.000000122 19 6 0.000001261 0.000000657 0.000000155 20 6 0.000000650 -0.000000021 0.000000331 21 6 -0.000000054 -0.000000260 0.000000143 22 6 -0.000000112 -0.000000099 0.000000039 23 6 -0.000000863 0.000000170 -0.000000385 24 6 -0.000000500 0.000000047 -0.000000120 25 6 -0.000000406 0.000000001 -0.000000150 26 6 -0.000000783 0.000000163 -0.000000307 27 6 -0.000000721 0.000000125 -0.000000243 28 6 -0.000000289 0.000000010 -0.000000065 29 6 0.000000119 -0.000000088 0.000000011 30 6 0.000000010 -0.000000084 0.000000033 31 6 -0.000000150 -0.000000018 -0.000000180 32 1 -0.000000192 -0.000000145 -0.000000020 33 1 0.000000839 -0.000000816 0.000000491 34 1 -0.000000198 0.000000702 -0.000000232 35 1 0.000001182 0.000001209 0.000000049 36 1 0.000000271 -0.000000454 0.000000223 37 1 -0.000001261 0.000000357 -0.000000453 38 1 -0.000001163 0.000000310 -0.000000414 39 1 -0.000001013 0.000000278 -0.000000366 40 1 0.000000421 -0.000000217 0.000000188 41 1 0.000000273 -0.000000218 0.000000130 42 1 0.000000424 -0.000000866 0.000000363 43 1 -0.000000219 -0.000001026 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001548 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000046 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities 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= -2.86D-11 DEPred=-2.31D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.75376385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88936 0.11064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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-0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000009 0.000004 NO Predicted change in Energy=-6.109866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295343 7.292383 2 9 0 -1.137257 7.903310 3.757349 3 9 0 3.818464 9.714438 3.897126 4 8 0 3.133858 5.686784 4.876759 5 1 0 3.390443 5.429202 3.965272 6 7 0 5.357691 7.367966 0.980738 7 7 0 4.538673 5.974592 2.543784 8 7 0 5.011176 7.105340 3.122088 9 7 0 2.005107 7.550181 8.468288 10 7 0 -0.404193 9.354718 15.459113 11 6 0 4.766601 6.183693 1.261111 12 6 0 5.489151 7.921422 2.171403 13 6 0 4.924873 7.275088 4.562737 14 6 0 3.516372 7.001176 5.052423 15 6 0 2.372906 8.051389 4.906473 16 6 0 1.033189 7.531619 4.539913 17 6 0 0.076983 8.365169 4.097104 18 6 0 0.271868 9.797757 4.214317 19 6 0 1.548588 10.216229 4.189085 20 6 0 2.585785 9.405065 4.366256 21 6 0 3.014543 7.630049 6.283713 22 6 0 2.263968 6.939203 7.351956 23 6 0 1.049627 5.495460 8.874053 24 6 0 1.314166 6.747656 9.348832 25 6 0 0.937960 7.291313 10.666853 26 6 0 0.268684 6.511998 11.616538 27 6 0 -0.078730 7.037705 12.848053 28 6 0 0.241583 8.363920 13.153330 29 6 0 0.910774 9.151747 12.213428 30 6 0 1.253392 8.616119 10.983741 31 6 0 -0.115869 8.912710 14.429315 32 1 0 4.496753 5.456334 0.509055 33 1 0 5.909624 8.892032 2.388619 34 1 0 0.829908 6.474758 4.644888 35 1 0 -0.578229 10.415038 4.498073 36 1 0 3.615495 8.436265 6.690835 37 1 0 0.527469 4.685067 9.359728 38 1 0 0.014821 5.481098 11.398234 39 1 0 -0.596978 6.426358 13.577645 40 1 0 1.158768 10.179903 12.450636 41 1 0 1.771607 9.219649 10.249406 42 1 0 5.255229 8.280347 4.805180 43 1 0 5.586400 6.550788 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163768 4.307097 0.981322 0.000000 6 N 7.591470 7.083821 4.047279 4.790698 4.066487 7 N 5.582214 6.116279 4.041866 2.738450 1.906964 8 N 5.633752 6.232458 2.971639 2.935216 2.479350 9 N 2.563262 5.673808 5.372875 4.200644 5.166707 10 N 9.355936 11.814196 12.314210 11.745542 12.724673 11 C 6.831495 6.636552 4.507071 3.998209 3.126588 12 C 6.899402 6.813577 2.997369 4.226105 3.719369 13 C 4.677092 6.147579 2.760001 2.414343 2.473607 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965992 16 C 3.605587 2.336963 3.596613 2.815971 3.210454 17 C 4.713317 1.342805 3.982361 4.138369 4.429029 18 C 5.633795 2.404866 3.561727 5.052714 5.373249 19 C 5.819264 3.570680 2.342941 4.847870 5.134019 20 C 5.125006 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696194 2.907209 3.875394 23 C 1.715764 6.063073 7.087738 4.512093 5.438744 24 C 2.544561 6.213670 6.692862 4.943295 5.918780 25 C 3.990885 7.240325 7.745841 6.397005 7.375183 26 C 4.709671 8.104274 9.079971 7.369859 8.334248 27 C 6.083392 9.192967 10.122851 8.699841 9.670896 28 C 6.771022 9.507777 10.014754 9.167003 10.146344 29 C 6.299686 8.789670 8.827920 8.412775 9.382866 30 C 4.983863 7.644870 7.616168 7.029394 7.998896 31 C 8.201207 10.768146 11.271590 10.593330 11.572607 32 H 7.345230 6.948466 5.483662 4.581204 3.629063 33 H 7.405472 7.246345 2.706454 4.916231 4.563255 34 H 3.021474 2.588092 4.470586 2.445987 2.848052 35 H 6.255879 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671960 8.121899 5.281450 6.152277 38 H 4.435974 8.097994 9.415704 7.231897 8.163727 39 H 6.781259 9.945426 11.136429 9.495869 10.454260 40 H 7.123350 9.275120 8.969570 9.025116 9.977522 41 H 4.914456 7.234711 6.692227 6.572838 7.515215 42 H 5.277484 6.488757 2.223842 3.351403 3.508831 43 H 4.675121 6.978205 3.801614 2.605729 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149487 0.000000 10 N 15.708909 14.235972 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606474 13 C 3.609248 2.432408 1.453180 4.884060 12.306698 14 C 4.483706 2.896938 2.443662 3.775375 11.367021 15 C 4.978696 3.819154 3.322576 3.615661 10.989501 16 C 5.603198 4.324036 4.244564 4.046863 11.163273 17 C 6.212249 5.294747 5.184987 4.846557 11.415164 18 C 6.498117 5.967655 5.559057 5.113902 11.273810 19 C 5.737191 5.444181 4.775524 5.062390 11.470356 20 C 4.826486 4.347795 3.566400 4.539212 11.488863 21 C 5.803497 4.364697 3.775942 2.407843 9.942344 22 C 7.095589 5.405856 5.046439 1.298653 8.870163 23 C 9.185321 7.243984 7.167334 2.302057 7.769845 24 C 9.314499 7.569924 7.250391 1.377245 6.861856 25 C 10.647100 8.982380 8.576081 2.457541 5.387463 26 C 11.821629 10.041737 9.746741 3.742254 4.826925 27 C 13.057447 11.341454 10.977528 4.877228 3.506010 28 C 13.241544 11.693432 11.178500 5.071668 2.591397 29 C 12.211891 10.805461 10.181039 4.217660 3.507820 30 C 10.884082 9.434173 8.843585 2.833515 4.829293 31 C 14.601723 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349026 14.522953 34 H 5.892761 4.291822 4.494391 4.141982 11.258981 35 H 7.542642 7.051205 6.639946 5.535670 11.013581 36 H 6.064794 4.910206 4.056507 2.556918 9.689382 37 H 10.036756 8.013097 8.054161 3.344691 7.737967 38 H 11.858784 9.955403 9.802873 4.102064 5.627721 39 H 13.965199 12.178879 11.884069 5.842889 3.486026 40 H 12.533815 11.280697 10.550631 4.846734 3.489228 41 H 10.109250 8.807023 8.109487 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951241 12.111549 43 H 4.152066 2.772479 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610954 1.516145 0.000000 15 C 4.744126 4.148312 2.689486 1.559411 0.000000 16 C 5.148379 5.061362 3.900197 2.590412 1.483026 17 C 5.898662 5.761667 4.990705 3.821323 2.454547 18 C 6.479622 5.908822 5.304311 4.364641 2.818376 19 C 5.932114 4.986504 4.493242 3.867052 2.425011 20 C 4.977461 3.930409 3.169660 2.667489 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688719 23 C 8.499790 8.397630 6.063996 4.791332 4.901584 24 C 8.811843 8.385924 6.018480 4.834574 4.749232 25 C 10.215346 9.658316 7.290815 6.184999 5.984878 26 C 11.294862 10.883489 8.486372 7.339916 7.198780 27 C 12.588240 12.073654 9.681883 8.584750 8.372978 28 C 12.909456 12.179307 9.844646 8.843416 8.523547 29 C 11.984573 11.104842 8.841263 7.917960 7.532610 30 C 10.620210 9.802121 7.517143 6.550546 6.205273 31 C 14.306908 13.515003 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049549 4.422064 34 H 5.199251 5.469873 4.173250 2.767722 2.221494 35 H 7.546483 6.960217 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755287 2.180298 2.208190 37 H 9.263029 9.314736 7.004034 5.731560 5.879561 38 H 11.217589 11.002631 8.605291 7.405458 7.369526 39 H 13.435917 13.014551 10.605647 9.483115 9.308606 40 H 12.417392 11.380492 9.210888 8.390242 7.932156 41 H 9.948691 8.986638 6.786944 5.913920 5.502120 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688772 4.610252 3.885672 23 C 4.788630 5.656899 6.389665 6.669598 6.161576 24 C 4.880497 5.632728 6.062405 6.221651 5.788342 25 C 6.132390 6.712381 6.954220 7.133686 6.846956 26 C 7.190460 7.746798 8.098710 8.398008 8.142812 27 C 8.396755 8.852429 9.070954 9.366370 9.200267 28 C 8.689667 9.057722 9.053330 9.246459 9.153794 29 C 7.843637 8.196867 8.050548 8.119730 8.027948 30 C 6.538161 6.990900 6.941525 6.986762 6.796236 31 C 10.051269 10.348506 10.260597 10.456189 10.431036 32 H 5.705340 6.392949 7.101167 6.700068 5.841428 33 H 5.500764 6.100509 5.994815 4.900389 3.901558 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701234 2.720762 37 H 5.620430 6.437492 7.258112 7.640156 7.172853 38 H 7.230372 7.850365 8.385004 8.760464 8.453170 39 H 9.249846 9.700199 9.989652 10.349475 10.190798 40 H 8.343184 8.616555 8.292743 8.270822 8.245845 41 H 5.999418 6.438378 6.245457 6.145763 5.942115 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047508 9.483567 10.918472 33 H 5.014564 6.460578 8.787327 8.611687 9.788203 34 H 2.965312 3.098460 4.346624 4.736673 6.078035 35 H 4.883921 5.320166 6.782431 6.368730 7.078865 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480617 6.206923 7.346851 43 H 3.051763 4.063337 6.029628 6.067313 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654239 12.787013 11.411516 33 H 11.074261 12.194206 12.177217 11.026461 9.779200 34 H 6.994302 8.272512 8.735483 8.028426 6.704165 35 H 8.162324 9.020978 8.932674 7.958627 6.975302 36 H 6.258314 7.315367 7.290566 6.190837 4.903154 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730523 9.738339 8.632252 7.368993 43 H 8.453553 9.654836 9.879113 8.944858 7.635918 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127839 5.620325 6.061145 0.000000 35 H 10.054866 8.139807 6.990106 4.186910 0.000000 36 H 8.604309 6.918889 4.896920 3.974029 5.129432 37 H 6.632312 9.730596 9.760252 5.052147 7.595448 38 H 4.580447 11.775506 11.294084 6.874548 8.503393 39 H 2.671845 14.059698 13.176104 9.046132 9.917084 40 H 2.673134 13.268596 11.201493 8.646732 8.143446 41 H 4.596565 10.791821 8.889460 6.311248 6.326810 42 H 11.039590 5.196829 2.577239 4.782186 6.219361 43 H 11.231956 4.791811 3.555718 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622497 2.247661 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500084 6.336046 4.949237 4.294403 0.000000 41 H 4.083753 4.785587 4.287525 4.948721 2.478523 42 H 2.503744 7.484762 8.875023 10.707088 8.879319 43 H 3.185549 6.905734 8.517524 10.538163 9.360311 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982807 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186517 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990730941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000003 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000804 0.000000136 -0.000000251 2 9 0.000000371 0.000001481 -0.000000259 3 9 0.000001031 -0.000000255 0.000000325 4 8 -0.000000479 -0.000000139 -0.000000101 5 1 -0.000000536 -0.000000195 -0.000000169 6 7 0.000000536 -0.000000596 0.000000401 7 7 -0.000000408 -0.000000421 0.000000020 8 7 0.000000247 -0.000000532 0.000000168 9 7 -0.000000171 -0.000000115 -0.000000049 10 7 -0.000000093 -0.000000010 -0.000000067 11 6 0.000000049 -0.000000235 -0.000000025 12 6 0.000000576 -0.000000648 0.000000197 13 6 0.000000063 -0.000000695 0.000000296 14 6 -0.000000052 -0.000000305 0.000000121 15 6 0.000000350 0.000000108 0.000000236 16 6 0.000000112 0.000000645 -0.000000166 17 6 0.000000583 0.000001007 -0.000000093 18 6 0.000001057 0.000001069 0.000000045 19 6 0.000001042 0.000000370 0.000000243 20 6 0.000000870 0.000000233 0.000000205 21 6 0.000000120 -0.000000217 0.000000048 22 6 -0.000000367 -0.000000028 -0.000000108 23 6 -0.000000922 0.000000201 -0.000000300 24 6 -0.000000522 0.000000033 -0.000000178 25 6 -0.000000455 0.000000057 -0.000000149 26 6 -0.000000795 0.000000179 -0.000000266 27 6 -0.000000708 0.000000234 -0.000000228 28 6 -0.000000277 0.000000039 -0.000000062 29 6 0.000000051 -0.000000141 0.000000113 30 6 -0.000000003 -0.000000119 0.000000034 31 6 -0.000000197 -0.000000017 -0.000000128 32 1 -0.000000197 -0.000000147 0.000000007 33 1 0.000000881 -0.000000899 0.000000480 34 1 -0.000000188 0.000000691 -0.000000239 35 1 0.000001224 0.000001197 0.000000059 36 1 0.000000344 -0.000000494 0.000000218 37 1 -0.000001210 0.000000299 -0.000000431 38 1 -0.000001119 0.000000269 -0.000000409 39 1 -0.000000970 0.000000269 -0.000000370 40 1 0.000000425 -0.000000243 0.000000175 41 1 0.000000282 -0.000000210 0.000000131 42 1 0.000000437 -0.000000835 0.000000338 43 1 -0.000000177 -0.000001017 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000486 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 0.000000059 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities 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= 9.55D-12 DEPred=-6.11D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.56291145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80252 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28221 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.136956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683745 5.295346 7.292381 2 9 0 -1.137263 7.903319 3.757343 3 9 0 3.818460 9.714430 3.897107 4 8 0 3.133847 5.686783 4.876757 5 1 0 3.390421 5.429205 3.965266 6 7 0 5.357740 7.367957 0.980750 7 7 0 4.538649 5.974606 2.543779 8 7 0 5.011178 7.105337 3.122093 9 7 0 2.005091 7.550186 8.468282 10 7 0 -0.404169 9.354711 15.459124 11 6 0 4.766605 6.183703 1.261110 12 6 0 5.489197 7.921405 2.171418 13 6 0 4.924866 7.275084 4.562742 14 6 0 3.516362 7.001175 5.052422 15 6 0 2.372899 8.051390 4.906469 16 6 0 1.033181 7.531623 4.539907 17 6 0 0.076977 8.365175 4.097098 18 6 0 0.271865 9.797764 4.214311 19 6 0 1.548587 10.216229 4.189078 20 6 0 2.585783 9.405064 4.366246 21 6 0 3.014532 7.630050 6.283710 22 6 0 2.263952 6.939206 7.351951 23 6 0 1.049618 5.495462 8.874052 24 6 0 1.314155 6.747659 9.348829 25 6 0 0.937953 7.291315 10.666853 26 6 0 0.268710 6.511989 11.616551 27 6 0 -0.078697 7.037694 12.848068 28 6 0 0.241590 8.363917 13.153335 29 6 0 0.910750 9.151755 12.213420 30 6 0 1.253361 8.616129 10.983730 31 6 0 -0.115852 8.912705 14.429323 32 1 0 4.496747 5.456353 0.509048 33 1 0 5.909699 8.892000 2.388643 34 1 0 0.829898 6.474762 4.644880 35 1 0 -0.578228 10.415047 4.498070 36 1 0 3.615486 8.436264 6.690833 37 1 0 0.527463 4.685068 9.359729 38 1 0 0.014870 5.481081 11.398257 39 1 0 -0.596919 6.426338 13.577672 40 1 0 1.158725 10.179918 12.450619 41 1 0 1.771553 9.219667 10.249385 42 1 0 5.255222 8.280343 4.805187 43 1 0 5.586390 6.550783 5.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967679 5.278148 0.000000 4 O 2.844513 4.940496 4.201232 0.000000 5 H 3.741704 5.163758 4.307089 0.981322 0.000000 6 N 7.591485 7.083865 4.047278 4.790712 4.066503 7 N 5.582212 6.116261 4.041838 2.738448 1.906965 8 N 5.633754 6.232467 2.971631 2.935220 2.479358 9 N 2.563262 5.673804 5.372886 4.200644 5.166706 10 N 9.355935 11.814214 12.314228 11.745541 12.724672 11 C 6.831503 6.636560 4.507050 3.998216 3.126597 12 C 6.899414 6.813623 2.997383 4.226118 3.719384 13 C 4.677088 6.147582 2.760003 2.414343 2.473614 14 C 3.359428 4.913993 2.964417 1.380145 1.915426 15 C 3.709891 3.696439 2.423666 2.484208 2.965985 16 C 3.605591 2.336963 3.596611 2.815972 3.210444 17 C 4.713320 1.342805 3.982359 4.138370 4.429019 18 C 5.633799 2.404867 3.561726 5.052716 5.373241 19 C 5.819265 3.570678 2.342941 4.847869 5.134009 20 C 5.125010 4.060428 1.354729 3.792968 4.076234 21 C 2.870411 4.867711 3.269069 2.402090 3.218725 22 C 1.744267 5.041724 4.696201 2.907209 3.875393 23 C 1.715764 6.063080 7.087747 4.512092 5.438743 24 C 2.544561 6.213673 6.692873 4.943295 5.918779 25 C 3.990885 7.240331 7.745854 6.397005 7.375182 26 C 4.709670 8.104302 9.079987 7.369857 8.334246 27 C 6.083391 9.192995 10.122868 8.699839 9.670894 28 C 6.771021 9.507790 10.014771 9.167002 10.146343 29 C 6.299686 8.789664 8.827935 8.412776 9.382866 30 C 4.983863 7.644858 7.616181 7.029396 7.998896 31 C 8.201207 10.768162 11.271608 10.593330 11.572606 32 H 7.345237 6.948462 5.483634 4.581210 3.629069 33 H 7.405488 7.246413 2.706499 4.916247 4.563272 34 H 3.021480 2.588092 4.470583 2.445988 2.848041 35 H 6.255880 2.677681 4.492537 6.023237 6.394738 36 H 3.736154 5.610528 3.078931 3.329037 4.064698 37 H 2.446090 6.671971 8.121908 5.281449 6.152276 38 H 4.435973 8.098038 9.415720 7.231893 8.163723 39 H 6.781258 9.945467 11.136447 9.495866 10.454257 40 H 7.123350 9.275103 8.969584 9.025118 9.977522 41 H 4.914456 7.234680 6.692238 6.572841 7.515216 42 H 5.277479 6.488759 2.223848 3.351403 3.508837 43 H 4.675115 6.978207 3.801617 2.605729 2.691917 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205889 6.633333 6.149487 0.000000 10 N 15.708918 14.235965 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838148 15.439423 12 C 1.319575 2.198232 1.340989 7.206060 14.606480 13 C 3.609248 2.432410 1.453181 4.884057 12.306689 14 C 4.483717 2.896930 2.443664 3.775375 11.367020 15 C 4.978717 3.819137 3.322578 3.615661 10.989508 16 C 5.603230 4.324018 4.244570 4.046862 11.163285 17 C 6.212289 5.294727 5.184995 4.846554 11.415179 18 C 6.498154 5.967634 5.559063 5.113898 11.273826 19 C 5.737218 5.444157 4.775525 5.062388 11.470371 20 C 4.826504 4.347771 3.566399 4.539216 11.488877 21 C 5.803508 4.364689 3.775943 2.407843 9.942344 22 C 7.095602 5.405851 5.046440 1.298653 8.870162 23 C 9.185334 7.243982 7.167335 2.302057 7.769844 24 C 9.314511 7.569920 7.250391 1.377245 6.861855 25 C 10.647111 8.982375 8.576080 2.457541 5.387463 26 C 11.821640 10.041730 9.746737 3.742254 4.826925 27 C 13.057457 11.341447 10.977523 4.877227 3.506010 28 C 13.241554 11.693426 11.178498 5.071668 2.591397 29 C 12.211901 10.805456 10.181039 4.217661 3.507820 30 C 10.884092 9.434168 8.843586 2.833515 4.829292 31 C 14.601733 13.098205 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349044 14.522964 34 H 5.892792 4.291807 4.494397 4.141983 11.258992 35 H 7.542680 7.051184 6.639951 5.535662 11.013597 36 H 6.064799 4.910199 4.056505 2.556918 9.689380 37 H 10.036771 8.013095 8.054161 3.344692 7.737966 38 H 11.858795 9.955396 9.802867 4.102063 5.627721 39 H 13.965209 12.178872 11.884062 5.842889 3.486026 40 H 12.533825 11.280693 10.550633 4.846734 3.489227 41 H 10.109261 8.807020 8.109492 2.452353 5.647423 42 H 3.933100 3.308151 2.067124 4.951237 12.111538 43 H 4.152059 2.772493 2.082460 5.053927 12.336902 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074974 3.610967 1.516145 0.000000 15 C 4.744125 4.148338 2.689486 1.559411 0.000000 16 C 5.148383 5.061398 3.900198 2.590412 1.483027 17 C 5.898666 5.761710 4.990707 3.821323 2.454547 18 C 6.479623 5.908865 5.304313 4.364642 2.818377 19 C 5.932108 4.986540 4.493242 3.867050 2.425009 20 C 4.977452 3.930436 3.169659 2.667489 1.472954 21 C 5.512548 4.808305 2.595594 1.470846 1.576709 22 C 6.628152 6.181007 3.869492 2.619200 2.688719 23 C 8.499797 8.397640 6.063992 4.791331 4.901588 24 C 8.811848 8.385934 6.018475 4.834574 4.749234 25 C 10.215350 9.658325 7.290810 6.184999 5.984882 26 C 11.294865 10.883496 8.486361 7.339914 7.198790 27 C 12.588243 12.073660 9.681872 8.584748 8.372987 28 C 12.909458 12.179314 9.844639 8.843415 8.523553 29 C 11.984575 11.104852 8.841261 7.917961 7.532610 30 C 10.620212 9.802132 7.517143 6.550547 6.205272 31 C 14.306910 13.515010 11.200003 10.235879 9.880309 32 H 1.080490 3.134472 4.463575 4.897946 5.530122 33 H 3.148471 1.079844 2.882884 4.049568 4.422106 34 H 5.199257 5.469905 4.173251 2.767723 2.221494 35 H 7.546485 6.960259 6.336214 5.359804 3.803001 36 H 5.990075 4.919450 2.755284 2.180298 2.208191 37 H 9.263037 9.314747 7.004029 5.731559 5.879566 38 H 11.217593 11.002636 8.605276 7.405454 7.369539 39 H 13.435920 13.014556 10.605633 9.483112 9.308619 40 H 12.417393 11.380503 9.210890 8.390244 7.932154 41 H 9.948693 8.986652 6.786950 5.913924 5.502112 42 H 4.146700 2.668392 1.085569 2.172793 2.893175 43 H 3.889207 3.185361 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756054 2.366537 1.343789 0.000000 20 C 2.439367 2.729087 2.351917 1.328591 0.000000 21 C 2.641266 3.735091 4.062464 3.636591 2.647861 22 C 3.126235 4.172567 4.688768 4.610248 3.885674 23 C 4.788636 5.656905 6.389670 6.669602 6.161583 24 C 4.880500 5.632730 6.062408 6.221653 5.788348 25 C 6.132396 6.712386 6.954226 7.133692 6.846964 26 C 7.190477 7.746821 8.098734 8.398025 8.142827 27 C 8.396773 8.852453 9.070978 9.366390 9.200283 28 C 8.689677 9.057733 9.053341 9.246470 9.153806 29 C 7.843636 8.196863 8.050543 8.119729 8.027953 30 C 6.538156 6.990890 6.941515 6.986756 6.796238 31 C 10.051280 10.348519 10.260611 10.456202 10.431049 32 H 5.705336 6.392943 7.101158 6.700051 5.841411 33 H 5.500817 6.100575 5.994884 4.900454 3.901610 34 H 1.081341 2.107277 3.396929 3.837036 3.427453 35 H 3.303411 2.189075 1.088218 2.158321 3.323915 36 H 3.480396 4.387888 4.377973 3.701233 2.720766 37 H 5.620438 6.437501 7.258121 7.640162 7.172860 38 H 7.230397 7.850400 8.385039 8.760489 8.453189 39 H 9.249870 9.700232 9.989686 10.349501 10.190818 40 H 8.343177 8.616542 8.292728 8.270815 8.245847 41 H 5.999402 6.438352 6.245429 6.145744 5.942109 42 H 4.296112 5.227122 5.242666 4.226865 2.929773 43 H 4.684981 5.877456 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345758 7.349119 9.047514 9.483570 10.918475 33 H 5.014584 6.460596 8.787342 8.611702 9.788217 34 H 2.965312 3.098460 4.346631 4.736678 6.078042 35 H 4.883917 5.320159 6.782435 6.368730 7.078869 36 H 1.084839 2.122475 4.471961 3.900314 4.928368 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728098 2.737246 2.159626 39 H 8.227599 6.870751 5.069680 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035150 2.670400 2.141894 42 H 2.762173 4.151187 6.480612 6.206917 7.346843 43 H 3.051760 4.063335 6.029619 6.067306 7.332095 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931776 13.254688 13.654241 12.787013 11.411516 33 H 11.074271 12.194217 12.177229 11.026477 9.779217 34 H 6.994320 8.272529 8.735492 8.028426 6.704162 35 H 8.162349 9.021004 8.932684 7.958617 6.975285 36 H 6.258309 7.315363 7.290565 6.190839 4.903156 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624793 9.730510 9.738330 8.632248 7.368991 43 H 8.453533 9.654815 9.879100 8.944854 7.635917 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464237 4.163290 0.000000 34 H 10.127850 5.620324 6.061190 0.000000 35 H 10.054880 8.139798 6.990175 4.186910 0.000000 36 H 8.604307 6.918884 4.896933 3.974030 5.129428 37 H 6.632311 9.730604 9.760265 5.052156 7.595456 38 H 4.580447 11.775513 11.294092 6.874574 8.503432 39 H 2.671844 14.059703 13.176112 9.046156 9.917123 40 H 2.673134 13.268594 11.201511 8.646726 8.143423 41 H 4.596565 10.791820 8.889481 6.311235 6.326771 42 H 11.039580 5.196827 2.577236 4.782187 6.219359 43 H 11.231941 4.791820 3.555697 4.773911 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319417 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294403 0.000000 41 H 4.083760 4.785586 4.287525 4.948721 2.478523 42 H 2.503739 7.484755 8.875006 10.707072 8.879319 43 H 3.185544 6.905724 8.517497 10.538136 9.360313 41 42 43 41 H 0.000000 42 H 6.531276 0.000000 43 H 6.982817 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3983907938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000020 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2508 798. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000886 0.000000069 -0.000000318 2 9 0.000000527 0.000001561 -0.000000214 3 9 0.000001145 -0.000000291 0.000000366 4 8 -0.000000539 -0.000000116 -0.000000179 5 1 -0.000000428 -0.000000008 -0.000000028 6 7 0.000000326 -0.000000411 0.000000244 7 7 -0.000000005 -0.000000360 -0.000000005 8 7 0.000000112 -0.000000528 0.000000490 9 7 -0.000000119 -0.000000093 0.000000037 10 7 -0.000000227 0.000000110 0.000000185 11 6 -0.000000026 -0.000000439 0.000000135 12 6 0.000000507 -0.000000759 0.000000229 13 6 0.000000122 -0.000000788 0.000000008 14 6 -0.000000047 -0.000000232 -0.000000083 15 6 0.000000440 0.000000163 -0.000000150 16 6 0.000000281 0.000000653 -0.000000024 17 6 0.000000272 0.000000955 -0.000000160 18 6 0.000001037 0.000000832 0.000000107 19 6 0.000001343 0.000000695 0.000000161 20 6 0.000000611 -0.000000059 0.000000337 21 6 -0.000000125 -0.000000270 0.000000116 22 6 -0.000000053 -0.000000116 0.000000066 23 6 -0.000000875 0.000000164 -0.000000398 24 6 -0.000000481 0.000000052 -0.000000121 25 6 -0.000000396 -0.000000011 -0.000000144 26 6 -0.000000797 0.000000163 -0.000000291 27 6 -0.000000719 0.000000137 -0.000000251 28 6 -0.000000294 0.000000027 -0.000000049 29 6 0.000000111 -0.000000111 0.000000015 30 6 0.000000024 -0.000000055 0.000000050 31 6 -0.000000107 -0.000000075 -0.000000281 32 1 -0.000000195 -0.000000162 -0.000000039 33 1 0.000000841 -0.000000778 0.000000499 34 1 -0.000000197 0.000000713 -0.000000222 35 1 0.000001167 0.000001213 0.000000049 36 1 0.000000259 -0.000000460 0.000000217 37 1 -0.000001277 0.000000364 -0.000000458 38 1 -0.000001170 0.000000315 -0.000000419 39 1 -0.000001020 0.000000281 -0.000000373 40 1 0.000000419 -0.000000219 0.000000182 41 1 0.000000271 -0.000000224 0.000000133 42 1 0.000000414 -0.000000888 0.000000364 43 1 -0.000000242 -0.000001015 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001561 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000072 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities 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= 1.18D-11 DEPred=-2.14D-11 R=-5.53D-01 Trust test=-5.53D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.07931061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80252 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28221 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A26 2.03701 0.00000 0.00000 -0.00000 -0.00000 2.03701 A27 2.14991 -0.00000 0.00000 0.00000 0.00000 2.14991 A28 1.94121 0.00000 0.00000 0.00000 0.00000 1.94121 A29 2.08273 -0.00000 0.00000 0.00000 0.00000 2.08273 A30 2.10265 -0.00000 0.00000 -0.00000 -0.00000 2.10265 A31 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A32 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A33 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A34 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A35 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A36 2.08343 -0.00000 0.00000 -0.00000 -0.00000 2.08343 A37 2.01938 0.00000 0.00000 0.00000 0.00000 2.01938 A38 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06728 A39 2.17784 -0.00000 0.00000 -0.00000 -0.00000 2.17784 A40 2.15206 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A41 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A43 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A44 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0.00000 2.10034 A63 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00001 0.00001 3.12907 D3 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D4 3.13642 -0.00000 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-2.56653 D41 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45216 D42 -0.06835 -0.00000 0.00000 -0.00001 -0.00001 -0.06836 D43 0.09747 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87429 0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28980 -0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 -0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07592 0.00000 0.00000 -0.00001 -0.00001 0.07591 D54 3.06431 0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47415 -0.00000 0.00000 -0.00001 -0.00001 -2.47416 D56 0.51424 -0.00000 0.00000 -0.00001 -0.00001 0.51423 D57 1.24419 0.00000 0.00000 -0.00001 -0.00001 1.24419 D58 -2.05060 0.00000 0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 0.00000 -0.00000 -0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 -0.00000 -0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D64 -0.20054 0.00000 0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44615 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73688 0.00000 0.00000 0.00001 0.00001 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00001 -0.00001 -0.11764 D76 2.99893 0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21630 -0.00000 0.00000 -0.00001 -0.00001 1.21629 D78 -1.95033 0.00000 0.00000 -0.00000 -0.00000 -1.95033 D79 -2.71105 -0.00000 0.00000 -0.00001 -0.00001 -2.71106 D80 0.40552 0.00000 0.00000 -0.00000 -0.00000 0.40551 D81 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D84 0.00078 -0.00000 0.00000 -0.00001 -0.00001 0.00077 D85 -3.11007 -0.00000 0.00000 -0.00005 -0.00005 -3.11012 D86 0.03164 -0.00000 0.00000 -0.00004 -0.00004 0.03159 D87 0.03287 -0.00000 0.00000 -0.00005 -0.00005 0.03282 D88 -3.10861 0.00000 0.00000 -0.00004 -0.00004 -3.10866 D89 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D90 0.00353 0.00000 0.00000 -0.00000 -0.00000 0.00352 D91 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 0.00000 -0.00001 -0.00001 -3.13819 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 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 0.000035 0.000004 NO Predicted change in Energy=-2.683129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683760 5.295345 7.292383 2 9 0 -1.137260 7.903296 3.757349 3 9 0 3.818455 9.714438 3.897119 4 8 0 3.133863 5.686786 4.876761 5 1 0 3.390450 5.429204 3.965275 6 7 0 5.357694 7.367966 0.980739 7 7 0 4.538677 5.974594 2.543787 8 7 0 5.011177 7.105344 3.122089 9 7 0 2.005108 7.550183 8.468288 10 7 0 -0.404188 9.354716 15.459116 11 6 0 4.766606 6.183692 1.261114 12 6 0 5.489152 7.921425 2.171402 13 6 0 4.924872 7.275095 4.562737 14 6 0 3.516372 7.001180 5.052423 15 6 0 2.372902 8.051389 4.906472 16 6 0 1.033187 7.531614 4.539913 17 6 0 0.076978 8.365159 4.097103 18 6 0 0.271859 9.797749 4.214312 19 6 0 1.548578 10.216224 4.189080 20 6 0 2.585777 9.405064 4.366251 21 6 0 3.014541 7.630053 6.283712 22 6 0 2.263968 6.939205 7.351956 23 6 0 1.049630 5.495461 8.874053 24 6 0 1.314168 6.747657 9.348833 25 6 0 0.937961 7.291314 10.666854 26 6 0 0.268663 6.512006 11.616529 27 6 0 -0.078750 7.037712 12.848044 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910799 9.151740 12.213440 30 6 0 1.253415 8.616112 10.983752 31 6 0 -0.115864 8.912709 14.429317 32 1 0 4.496760 5.456330 0.509059 33 1 0 5.909622 8.892036 2.388616 34 1 0 0.829910 6.474752 4.644889 35 1 0 -0.578240 10.415028 4.498068 36 1 0 3.615490 8.436271 6.690834 37 1 0 0.527474 4.685067 9.359729 38 1 0 0.014780 5.481113 11.398216 39 1 0 -0.597015 6.426371 13.577629 40 1 0 1.158810 10.179890 12.450655 41 1 0 1.771647 9.219637 10.249424 42 1 0 5.255225 8.280355 4.805179 43 1 0 5.586401 6.550798 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844514 4.940495 4.201231 0.000000 5 H 3.741706 5.163770 4.307095 0.981322 0.000000 6 N 7.591470 7.083825 4.047278 4.790697 4.066486 7 N 5.582213 6.116281 4.041864 2.738449 1.906962 8 N 5.633752 6.232460 2.971637 2.935215 2.479348 9 N 2.563262 5.673809 5.372878 4.200643 5.166707 10 N 9.355936 11.814201 12.314215 11.745542 12.724673 11 C 6.831494 6.636554 4.507070 3.998208 3.126586 12 C 6.899402 6.813581 2.997369 4.226105 3.719368 13 C 4.677092 6.147580 2.760001 2.414342 2.473606 14 C 3.359428 4.913992 2.964415 1.380145 1.915426 15 C 3.709888 3.696438 2.423665 2.484207 2.965992 16 C 3.605584 2.336963 3.596613 2.815971 3.210455 17 C 4.713314 1.342804 3.982361 4.138369 4.429031 18 C 5.633793 2.404866 3.561727 5.052714 5.373250 19 C 5.819263 3.570679 2.342941 4.847870 5.134018 20 C 5.125005 4.060427 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063070 7.087739 4.512092 5.438744 24 C 2.544561 6.213670 6.692864 4.943295 5.918780 25 C 3.990885 7.240326 7.745844 6.397005 7.375183 26 C 4.709671 8.104259 9.079972 7.369860 8.334249 27 C 6.083392 9.192955 10.122852 8.699841 9.670897 28 C 6.771022 9.507780 10.014758 9.167003 10.146344 29 C 6.299686 8.789688 8.827926 8.412774 9.382866 30 C 4.983863 7.644889 7.616174 7.029393 7.998895 31 C 8.201207 10.768151 11.271595 10.593330 11.572607 32 H 7.345228 6.948468 5.483660 4.581202 3.629061 33 H 7.405473 7.246350 2.706456 4.916231 4.563254 34 H 3.021470 2.588092 4.470585 2.445988 2.848054 35 H 6.255876 2.677678 4.492537 6.023236 6.394748 36 H 3.736156 5.610528 3.078920 3.329037 4.064698 37 H 2.446090 6.671957 8.121899 5.281450 6.152277 38 H 4.435974 8.097964 9.415702 7.231899 8.163728 39 H 6.781259 9.945404 11.136428 9.495870 10.454261 40 H 7.123351 9.275149 8.969579 9.025114 9.977521 41 H 4.914456 7.234744 6.692237 6.572836 7.515214 42 H 5.277484 6.488758 2.223842 3.351403 3.508830 43 H 4.675120 6.978205 3.801614 2.605728 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633338 6.149487 0.000000 10 N 15.708910 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206050 14.606475 13 C 3.609249 2.432408 1.453180 4.884058 12.306696 14 C 4.483706 2.896937 2.443662 3.775375 11.367021 15 C 4.978697 3.819154 3.322577 3.615663 10.989504 16 C 5.603201 4.324036 4.244565 4.046864 11.163276 17 C 6.212253 5.294748 5.184989 4.846559 11.415169 18 C 6.498120 5.967655 5.559059 5.113904 11.273816 19 C 5.737194 5.444181 4.775525 5.062393 11.470362 20 C 4.826488 4.347795 3.566401 4.539214 11.488867 21 C 5.803498 4.364697 3.775942 2.407843 9.942344 22 C 7.095590 5.405855 5.046438 1.298653 8.870163 23 C 9.185320 7.243983 7.167334 2.302057 7.769845 24 C 9.314499 7.569923 7.250390 1.377245 6.861856 25 C 10.647101 8.982379 8.576081 2.457541 5.387463 26 C 11.821630 10.041737 9.746743 3.742255 4.826925 27 C 13.057447 11.341454 10.977529 4.877228 3.506010 28 C 13.241545 11.693430 11.178500 5.071668 2.591397 29 C 12.211892 10.805459 10.181036 4.217660 3.507820 30 C 10.884082 9.434170 8.843582 2.833514 4.829293 31 C 14.601724 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349028 14.522955 34 H 5.892764 4.291823 4.494393 4.141983 11.258982 35 H 7.542645 7.051206 6.639947 5.535672 11.013588 36 H 6.064795 4.910206 4.056507 2.556917 9.689382 37 H 10.036756 8.013096 8.054160 3.344691 7.737967 38 H 11.858785 9.955405 9.802877 4.102065 5.627721 39 H 13.965200 12.178879 11.884071 5.842890 3.486026 40 H 12.533816 11.280694 10.550626 4.846733 3.489228 41 H 10.109251 8.807020 8.109482 2.452350 5.647424 42 H 3.933103 3.308152 2.067124 4.951240 12.111547 43 H 4.152066 2.772479 2.082459 5.053928 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610955 1.516145 0.000000 15 C 4.744126 4.148314 2.689486 1.559411 0.000000 16 C 5.148381 5.061365 3.900197 2.590412 1.483027 17 C 5.898664 5.761671 4.990705 3.821323 2.454547 18 C 6.479624 5.908826 5.304311 4.364641 2.818376 19 C 5.932116 4.986507 4.493242 3.867051 2.425010 20 C 4.977461 3.930411 3.169659 2.667489 1.472953 21 C 5.512548 4.808294 2.595596 1.470846 1.576710 22 C 6.628148 6.180996 3.869493 2.619200 2.688720 23 C 8.499789 8.397630 6.063996 4.791331 4.901583 24 C 8.811843 8.385925 6.018479 4.834574 4.749232 25 C 10.215346 9.658317 7.290814 6.184999 5.984879 26 C 11.294861 10.883491 8.486375 7.339917 7.198777 27 C 12.588239 12.073656 9.681885 8.584750 8.372975 28 C 12.909455 12.179308 9.844645 8.843416 8.523549 29 C 11.984573 11.104842 8.841257 7.917959 7.532616 30 C 10.620210 9.802120 7.517137 6.550544 6.205280 31 C 14.306908 13.515004 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049550 4.422067 34 H 5.199252 5.469876 4.173250 2.767723 2.221494 35 H 7.546485 6.960220 6.336213 5.359805 3.803002 36 H 5.990078 4.919445 2.755287 2.180298 2.208190 37 H 9.263028 9.314736 7.004034 5.731559 5.879561 38 H 11.217589 11.002635 8.605298 7.405460 7.369519 39 H 13.435917 13.014554 10.605652 9.483116 9.308601 40 H 12.417391 11.380491 9.210880 8.390240 7.932165 41 H 9.948691 8.986637 6.786934 5.913918 5.502131 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788628 5.656897 6.389663 6.669598 6.161576 24 C 4.880497 5.632728 6.062406 6.221652 5.788344 25 C 6.132391 6.712382 6.954222 7.133689 6.846958 26 C 7.190451 7.746786 8.098699 8.398001 8.142808 27 C 8.396749 8.852420 9.070946 9.366365 9.200265 28 C 8.689670 9.057726 9.053334 9.246463 9.153797 29 C 7.843647 8.196883 8.050566 8.119744 8.027957 30 C 6.538172 6.990917 6.941544 6.986776 6.796245 31 C 10.051272 10.348510 10.260602 10.456194 10.431039 32 H 5.705341 6.392950 7.101169 6.700068 5.841428 33 H 5.500768 6.100514 5.994819 4.900393 3.901562 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720763 37 H 5.620428 6.437490 7.258111 7.640155 7.172852 38 H 7.230355 7.850341 8.384981 8.760449 8.453162 39 H 9.249834 9.700183 9.989636 10.349464 10.190793 40 H 8.343200 8.616580 8.292772 8.270845 8.245858 41 H 5.999438 6.438407 6.245490 6.145789 5.942130 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349117 9.047506 9.483565 10.918471 33 H 5.014566 6.460580 8.787328 8.611688 9.788205 34 H 2.965312 3.098460 4.346621 4.736673 6.078035 35 H 4.883921 5.320166 6.782429 6.368731 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853566 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480617 6.206922 7.346850 43 H 3.051762 4.063335 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931770 13.254683 13.654238 12.787012 11.411515 33 H 11.074265 12.194210 12.177219 11.026461 9.779200 34 H 6.994294 8.272505 8.735484 8.028435 6.704175 35 H 8.162310 9.020967 8.932679 7.958649 6.975324 36 H 6.258316 7.315368 7.290566 6.190834 4.903150 37 H 2.915104 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624810 9.730526 9.738337 8.632246 7.368987 43 H 8.453557 9.654839 9.879109 8.944847 7.635907 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127841 5.620326 6.061148 0.000000 35 H 10.054873 8.139809 6.990110 4.186910 0.000000 36 H 8.604309 6.918888 4.896922 3.974028 5.129431 37 H 6.632312 9.730593 9.760253 5.052144 7.595446 38 H 4.580447 11.775504 11.294089 6.874531 8.503366 39 H 2.671844 14.059696 13.176109 9.046120 9.917064 40 H 2.673134 13.268596 11.201492 8.646745 8.143481 41 H 4.596565 10.791822 8.889458 6.311265 6.326849 42 H 11.039588 5.196829 2.577240 4.782187 6.219361 43 H 11.231951 4.791811 3.555718 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622501 2.247659 0.000000 39 H 8.319426 4.699712 2.453089 0.000000 40 H 6.500079 6.336047 4.949236 4.294403 0.000000 41 H 4.083746 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875030 10.707093 8.879310 43 H 3.185548 6.905732 8.517536 10.538170 9.360295 41 42 43 41 H 0.000000 42 H 6.531261 0.000000 43 H 6.982789 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990284801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000035 -0.000022 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000842 0.000000171 -0.000000208 2 9 0.000000187 0.000001392 -0.000000312 3 9 0.000000838 -0.000000249 0.000000425 4 8 -0.000000443 -0.000000157 -0.000000135 5 1 -0.000000592 -0.000000239 -0.000000125 6 7 0.000000576 -0.000000406 0.000000158 7 7 -0.000000234 -0.000000349 0.000000082 8 7 0.000000255 -0.000000638 -0.000000288 9 7 -0.000000157 -0.000000140 -0.000000034 10 7 -0.000000026 -0.000000133 -0.000000356 11 6 -0.000000075 -0.000000430 0.000000214 12 6 0.000000496 -0.000000603 0.000000652 13 6 0.000000067 -0.000000685 0.000000351 14 6 -0.000000012 -0.000000239 0.000000174 15 6 0.000000244 0.000000096 0.000000238 16 6 0.000000102 0.000000660 -0.000000180 17 6 0.000000820 0.000001098 -0.000000028 18 6 0.000000965 0.000000983 0.000000054 19 6 0.000001096 0.000000450 0.000000225 20 6 0.000001078 0.000000211 0.000000120 21 6 0.000000244 -0.000000261 0.000000073 22 6 -0.000000431 -0.000000010 -0.000000217 23 6 -0.000000919 0.000000245 -0.000000268 24 6 -0.000000560 0.000000012 -0.000000190 25 6 -0.000000451 0.000000105 -0.000000130 26 6 -0.000000768 0.000000184 -0.000000316 27 6 -0.000000727 0.000000248 -0.000000204 28 6 -0.000000287 -0.000000010 -0.000000095 29 6 0.000000051 -0.000000079 0.000000129 30 6 -0.000000014 -0.000000233 -0.000000012 31 6 -0.000000282 0.000000139 0.000000204 32 1 -0.000000178 -0.000000155 -0.000000046 33 1 0.000000842 -0.000000914 0.000000423 34 1 -0.000000188 0.000000715 -0.000000249 35 1 0.000001231 0.000001231 0.000000061 36 1 0.000000359 -0.000000499 0.000000200 37 1 -0.000001196 0.000000273 -0.000000438 38 1 -0.000001095 0.000000248 -0.000000396 39 1 -0.000000962 0.000000266 -0.000000363 40 1 0.000000420 -0.000000242 0.000000176 41 1 0.000000294 -0.000000192 0.000000129 42 1 0.000000420 -0.000000862 0.000000328 43 1 -0.000000145 -0.000001002 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000060 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities 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= 1.86D-11 DEPred=-2.68D-11 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.95934325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000032 0.000004 NO Predicted change in Energy=-1.217209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295343 7.292381 2 9 0 -1.137258 7.903324 3.757345 3 9 0 3.818469 9.714434 3.897125 4 8 0 3.133849 5.686783 4.876756 5 1 0 3.390428 5.429202 3.965268 6 7 0 5.357712 7.367962 0.980743 7 7 0 4.538660 5.974596 2.543780 8 7 0 5.011176 7.105336 3.122089 9 7 0 2.005100 7.550181 8.468286 10 7 0 -0.404187 9.354717 15.459115 11 6 0 4.766601 6.183697 1.261109 12 6 0 5.489172 7.921413 2.171411 13 6 0 4.924870 7.275081 4.562739 14 6 0 3.516366 7.001173 5.052422 15 6 0 2.372904 8.051391 4.906472 16 6 0 1.033186 7.531626 4.539910 17 6 0 0.076983 8.365179 4.097101 18 6 0 0.271873 9.797767 4.214315 19 6 0 1.548595 10.216233 4.189084 20 6 0 2.585789 9.405066 4.366254 21 6 0 3.014539 7.630047 6.283712 22 6 0 2.263959 6.939203 7.351954 23 6 0 1.049621 5.495460 8.874052 24 6 0 1.314161 6.747656 9.348831 25 6 0 0.937957 7.291313 10.666853 26 6 0 0.268712 6.511988 11.616551 27 6 0 -0.078700 7.037695 12.848066 28 6 0 0.241585 8.363919 13.153332 29 6 0 0.910747 9.151756 12.213417 30 6 0 1.253363 8.616128 10.983729 31 6 0 -0.115865 8.912709 14.429317 32 1 0 4.496748 5.456344 0.509049 33 1 0 5.909658 8.892015 2.388632 34 1 0 0.829902 6.474765 4.644883 35 1 0 -0.578221 10.415050 4.498072 36 1 0 3.615493 8.436260 6.690835 37 1 0 0.527463 4.685067 9.359728 38 1 0 0.014873 5.481079 11.398258 39 1 0 -0.596924 6.426340 13.577669 40 1 0 1.158719 10.179919 12.450616 41 1 0 1.771556 9.219665 10.249385 42 1 0 5.255228 8.280338 4.805185 43 1 0 5.586393 6.550778 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220739 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163763 4.307096 0.981322 0.000000 6 N 7.591478 7.083838 4.047280 4.790705 4.066496 7 N 5.582215 6.116271 4.041856 2.738451 1.906966 8 N 5.633754 6.232461 2.971636 2.935218 2.479355 9 N 2.563262 5.673807 5.372877 4.200644 5.166706 10 N 9.355935 11.814202 12.314213 11.745542 12.724673 11 C 6.831500 6.636554 4.507064 3.998213 3.126594 12 C 6.899408 6.813595 2.997376 4.226111 3.719377 13 C 4.677090 6.147580 2.760002 2.414343 2.473611 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709891 3.696438 2.423665 2.484208 2.965989 16 C 3.605591 2.336963 3.596613 2.815971 3.210450 17 C 4.713322 1.342805 3.982361 4.138369 4.429024 18 C 5.633800 2.404867 3.561727 5.052714 5.373245 19 C 5.819268 3.570680 2.342941 4.847870 5.134015 20 C 5.125008 4.060428 1.354729 3.792968 4.076239 21 C 2.870411 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875393 23 C 1.715764 6.063080 7.087740 4.512093 5.438743 24 C 2.544561 6.213674 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745843 6.397006 7.375183 26 C 4.709670 8.104301 9.079977 7.369858 8.334247 27 C 6.083391 9.192991 10.122856 8.699840 9.670895 28 C 6.771021 9.507782 10.014757 9.167003 10.146344 29 C 6.299686 8.789657 8.827920 8.412777 9.382867 30 C 4.983863 7.644854 7.616168 7.029396 7.998896 31 C 8.201207 10.768152 11.271593 10.593330 11.572607 32 H 7.345236 6.948464 5.483653 4.581208 3.629067 33 H 7.405479 7.246372 2.706472 4.916238 4.563264 34 H 3.021479 2.588092 4.470585 2.445987 2.848047 35 H 6.255883 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610528 3.078920 3.329037 4.064698 37 H 2.446090 6.671969 8.121902 5.281450 6.152277 38 H 4.435974 8.098038 9.415712 7.231895 8.163724 39 H 6.781258 9.945462 11.136436 9.495867 10.454258 40 H 7.123350 9.275093 8.969568 9.025118 9.977523 41 H 4.914456 7.234676 6.692224 6.572841 7.515217 42 H 5.277481 6.488758 2.223843 3.351403 3.508834 43 H 4.675118 6.978205 3.801615 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205882 6.633337 6.149487 0.000000 10 N 15.708912 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483710 2.896935 2.443663 3.775375 11.367021 15 C 4.978705 3.819147 3.322577 3.615661 10.989503 16 C 5.603211 4.324029 4.244566 4.046863 11.163277 17 C 6.212264 5.294738 5.184989 4.846557 11.415169 18 C 6.498130 5.967645 5.559059 5.113901 11.273814 19 C 5.737201 5.444171 4.775524 5.062390 11.470360 20 C 4.826493 4.347785 3.566400 4.539213 11.488866 21 C 5.803501 4.364694 3.775942 2.407843 9.942344 22 C 7.095595 5.405855 5.046439 1.298653 8.870162 23 C 9.185327 7.243985 7.167335 2.302057 7.769844 24 C 9.314504 7.569923 7.250391 1.377245 6.861855 25 C 10.647105 8.982379 8.576081 2.457541 5.387463 26 C 11.821634 10.041734 9.746738 3.742254 4.826925 27 C 13.057451 11.341451 10.977525 4.877227 3.506010 28 C 13.241548 11.693430 11.178500 5.071668 2.591397 29 C 12.211895 10.805461 10.181041 4.217661 3.507820 30 C 10.884086 9.434173 8.843587 2.833515 4.829292 31 C 14.601727 13.098210 12.546176 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130129 7.349032 14.522956 34 H 5.892774 4.291817 4.494394 4.141983 11.258984 35 H 7.542656 7.051196 6.639947 5.535668 11.013586 36 H 6.064795 4.910203 4.056506 2.556918 9.689382 37 H 10.036764 8.013098 8.054162 3.344691 7.737966 38 H 11.858788 9.955400 9.802868 4.102063 5.627721 39 H 13.965203 12.178876 11.884064 5.842889 3.486026 40 H 12.533819 11.280697 10.550634 4.846734 3.489227 41 H 10.109255 8.807025 8.109492 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111544 43 H 4.152063 2.772484 2.082459 5.053930 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744126 4.148322 2.689486 1.559411 0.000000 16 C 5.148381 5.061376 3.900197 2.590412 1.483027 17 C 5.898663 5.761684 4.990705 3.821323 2.454547 18 C 6.479622 5.908838 5.304312 4.364642 2.818376 19 C 5.932111 4.986517 4.493242 3.867051 2.425010 20 C 4.977457 3.930419 3.169659 2.667489 1.472953 21 C 5.512548 4.808297 2.595595 1.470846 1.576710 22 C 6.628151 6.181000 3.869493 2.619200 2.688719 23 C 8.499795 8.397634 6.063994 4.791332 4.901587 24 C 8.811846 8.385928 6.018478 4.834574 4.749233 25 C 10.215348 9.658319 7.290813 6.184999 5.984880 26 C 11.294864 10.883490 8.486364 7.339915 7.198788 27 C 12.588242 12.073655 9.681876 8.584749 8.372984 28 C 12.909457 12.179309 9.844644 8.843416 8.523549 29 C 11.984575 11.104846 8.841265 7.917961 7.532606 30 C 10.620212 9.802125 7.517146 6.550547 6.205268 31 C 14.306910 13.515005 11.200008 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530127 33 H 3.148472 1.079844 2.882885 4.049556 4.422080 34 H 5.199254 5.469886 4.173250 2.767722 2.221494 35 H 7.546483 6.960233 6.336213 5.359805 3.803001 36 H 5.990076 4.919445 2.755286 2.180298 2.208190 37 H 9.263035 9.314741 7.004032 5.731560 5.879564 38 H 11.217592 11.002630 8.605279 7.405455 7.369538 39 H 13.435919 13.014551 10.605637 9.483113 9.308616 40 H 12.417393 11.380497 9.210894 8.390244 7.932149 41 H 9.948693 8.986645 6.786953 5.913923 5.502109 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889203 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788636 5.656905 6.389670 6.669603 6.161580 24 C 4.880500 5.632731 6.062409 6.221654 5.788345 25 C 6.132394 6.712385 6.954224 7.133690 6.846959 26 C 7.190475 7.746819 8.098732 8.398023 8.142822 27 C 8.396769 8.852449 9.070974 9.366385 9.200276 28 C 8.689671 9.057727 9.053334 9.246463 9.153797 29 C 7.843630 8.196856 8.050536 8.119722 8.027945 30 C 6.538152 6.990887 6.941510 6.986752 6.796231 31 C 10.051273 10.348510 10.260601 10.456193 10.431039 32 H 5.705339 6.392946 7.101163 6.700061 5.841421 33 H 5.500785 6.100534 5.994841 4.900414 3.901579 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377973 3.701234 2.720763 37 H 5.620436 6.437500 7.258120 7.640161 7.172857 38 H 7.230397 7.850400 8.385039 8.760489 8.453186 39 H 9.249865 9.700228 9.989681 10.349496 10.190811 40 H 8.343170 8.616533 8.292719 8.270805 8.245837 41 H 5.999398 6.438348 6.245424 6.145739 5.942102 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349120 9.047513 9.483570 10.918475 33 H 5.014571 6.460585 8.787333 8.611692 9.788207 34 H 2.965312 3.098460 4.346630 4.736677 6.078039 35 H 4.883920 5.320164 6.782436 6.368733 7.078870 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035149 2.670400 2.141893 42 H 2.762175 4.151188 6.480614 6.206919 7.346847 43 H 3.051762 4.063337 6.029623 6.067310 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931776 13.254688 13.654241 12.787013 11.411516 33 H 11.074262 12.194208 12.177220 11.026467 9.779207 34 H 6.994318 8.272525 8.735487 8.028420 6.704158 35 H 8.162349 9.021001 8.932678 7.958611 6.975283 36 H 6.258310 7.315364 7.290566 6.190840 4.903157 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624797 9.730514 9.738335 8.632253 7.368995 43 H 8.453539 9.654823 9.879109 8.944863 7.635924 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127843 5.620326 6.061162 0.000000 35 H 10.054871 8.139802 6.990132 4.186910 0.000000 36 H 8.604309 6.918887 4.896923 3.974029 5.129431 37 H 6.632311 9.730602 9.760257 5.052154 7.595456 38 H 4.580447 11.775512 11.294083 6.874573 8.503434 39 H 2.671844 14.059702 13.176104 9.046151 9.917119 40 H 2.673134 13.268595 11.201501 8.646720 8.143414 41 H 4.596565 10.791821 8.889470 6.311231 6.326769 42 H 11.039585 5.196828 2.577237 4.782186 6.219360 43 H 11.231951 4.791814 3.555709 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622491 2.247662 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500089 6.336045 4.949236 4.294403 0.000000 41 H 4.083761 4.785586 4.287524 4.948721 2.478523 42 H 2.503741 7.484758 8.875009 10.707076 8.879324 43 H 3.185548 6.905729 8.517503 10.538145 9.360322 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982823 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987084686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000035 0.000026 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000804 0.000000135 -0.000000358 2 9 0.000000532 0.000001568 -0.000000220 3 9 0.000001135 -0.000000269 0.000000309 4 8 -0.000000534 -0.000000073 -0.000000030 5 1 -0.000000421 -0.000000064 -0.000000186 6 7 0.000000321 -0.000000651 0.000000263 7 7 -0.000000127 -0.000000357 0.000000031 8 7 0.000000060 -0.000000703 0.000000647 9 7 -0.000000152 -0.000000075 -0.000000037 10 7 -0.000000210 0.000000128 0.000000212 11 6 0.000000100 -0.000000148 -0.000000067 12 6 0.000000531 -0.000000732 0.000000061 13 6 0.000000107 -0.000000730 0.000000141 14 6 -0.000000050 -0.000000336 0.000000004 15 6 0.000000397 0.000000143 0.000000037 16 6 0.000000258 0.000000612 -0.000000065 17 6 0.000000317 0.000000980 -0.000000145 18 6 0.000001047 0.000000977 0.000000046 19 6 0.000001117 0.000000466 0.000000252 20 6 0.000000767 0.000000088 0.000000284 21 6 -0.000000040 -0.000000195 0.000000019 22 6 -0.000000193 -0.000000145 0.000000060 23 6 -0.000000940 0.000000118 -0.000000333 24 6 -0.000000453 0.000000083 -0.000000153 25 6 -0.000000448 -0.000000022 -0.000000143 26 6 -0.000000820 0.000000162 -0.000000209 27 6 -0.000000703 0.000000091 -0.000000339 28 6 -0.000000250 0.000000083 -0.000000092 29 6 0.000000101 -0.000000178 -0.000000013 30 6 0.000000013 0.000000038 0.000000070 31 6 -0.000000129 -0.000000105 -0.000000276 32 1 -0.000000184 -0.000000132 0.000000020 33 1 0.000000880 -0.000000766 0.000000484 34 1 -0.000000200 0.000000701 -0.000000217 35 1 0.000001195 0.000001193 0.000000045 36 1 0.000000301 -0.000000499 0.000000232 37 1 -0.000001256 0.000000341 -0.000000444 38 1 -0.000001157 0.000000314 -0.000000421 39 1 -0.000001025 0.000000276 -0.000000363 40 1 0.000000442 -0.000000218 0.000000192 41 1 0.000000285 -0.000000236 0.000000153 42 1 0.000000441 -0.000000869 0.000000353 43 1 -0.000000252 -0.000000998 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000489 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 0.000000051 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities 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= -3.77D-11 DEPred=-1.22D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.06623060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 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2.18808 0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 -0.00000 0.00000 0.00000 0.00000 2.02964 A46 2.15306 -0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 -0.00000 -0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A57 2.21387 0.00000 0.00000 0.00000 0.00000 2.21387 A58 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00001 0.00001 3.12907 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 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-2.56653 D41 2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 -0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 D51 2.28981 0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 0.00000 0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00000 0.00000 -2.47416 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24419 0.00000 0.00000 0.00000 0.00000 1.24419 D58 -2.05061 0.00000 0.00000 0.00000 0.00000 -2.05061 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 0.00000 0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00000 -0.00000 2.73689 D74 -0.24565 0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00001 -0.00001 -0.11764 D76 2.99893 0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21630 -0.00000 0.00000 -0.00001 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0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.496385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683761 5.295346 7.292384 2 9 0 -1.137262 7.903286 3.757346 3 9 0 3.818448 9.714439 3.897112 4 8 0 3.133865 5.686787 4.876762 5 1 0 3.390452 5.429204 3.965276 6 7 0 5.357700 7.367966 0.980740 7 7 0 4.538679 5.974596 2.543789 8 7 0 5.011179 7.105347 3.122090 9 7 0 2.005104 7.550186 8.468287 10 7 0 -0.404179 9.354713 15.459120 11 6 0 4.766611 6.183693 1.261116 12 6 0 5.489156 7.921426 2.171403 13 6 0 4.924871 7.275100 4.562739 14 6 0 3.516371 7.001182 5.052424 15 6 0 2.372899 8.051388 4.906470 16 6 0 1.033186 7.531610 4.539911 17 6 0 0.076974 8.365152 4.097099 18 6 0 0.271852 9.797743 4.214307 19 6 0 1.548570 10.216220 4.189075 20 6 0 2.585771 9.405063 4.366247 21 6 0 3.014538 7.630055 6.283711 22 6 0 2.263966 6.939207 7.351956 23 6 0 1.049631 5.495461 8.874054 24 6 0 1.314166 6.747659 9.348832 25 6 0 0.937960 7.291315 10.666854 26 6 0 0.268648 6.512012 11.616523 27 6 0 -0.078763 7.037717 12.848039 28 6 0 0.241590 8.363919 13.153334 29 6 0 0.910816 9.151734 12.213448 30 6 0 1.253430 8.616108 10.983758 31 6 0 -0.115858 8.912707 14.429321 32 1 0 4.496766 5.456330 0.509062 33 1 0 5.909627 8.892037 2.388617 34 1 0 0.829911 6.474747 4.644888 35 1 0 -0.578248 10.415020 4.498063 36 1 0 3.615485 8.436275 6.690832 37 1 0 0.527479 4.685066 9.359732 38 1 0 0.014751 5.481123 11.398204 39 1 0 -0.597039 6.426380 13.577619 40 1 0 1.158841 10.179880 12.450669 41 1 0 1.771672 9.219629 10.249435 42 1 0 5.255221 8.280362 4.805179 43 1 0 5.586401 6.550806 5.045171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163769 4.307095 0.981322 0.000000 6 N 7.591471 7.083830 4.047278 4.790698 4.066487 7 N 5.582212 6.116279 4.041861 2.738448 1.906962 8 N 5.633752 6.232462 2.971637 2.935216 2.479349 9 N 2.563262 5.673809 5.372881 4.200644 5.166707 10 N 9.355936 11.814211 12.314220 11.745541 12.724673 11 C 6.831494 6.636556 4.507067 3.998208 3.126587 12 C 6.899404 6.813586 2.997371 4.226106 3.719369 13 C 4.677092 6.147580 2.760001 2.414343 2.473608 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605583 2.336963 3.596612 2.815971 3.210455 17 C 4.713313 1.342804 3.982360 4.138369 4.429030 18 C 5.633793 2.404866 3.561727 5.052714 5.373250 19 C 5.819262 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875394 23 C 1.715764 6.063070 7.087741 4.512092 5.438744 24 C 2.544561 6.213670 6.692867 4.943295 5.918780 25 C 3.990885 7.240329 7.745847 6.397005 7.375183 26 C 4.709671 8.104251 9.079973 7.369860 8.334249 27 C 6.083392 9.192951 10.122854 8.699842 9.670897 28 C 6.771022 9.507787 10.014762 9.167002 10.146344 29 C 6.299686 8.789705 8.827933 8.412774 9.382865 30 C 4.983863 7.644905 7.616180 7.029393 7.998895 31 C 8.201207 10.768159 11.271599 10.593330 11.572607 32 H 7.345228 6.948468 5.483657 4.581203 3.629061 33 H 7.405475 7.246357 2.706461 4.916233 4.563256 34 H 3.021470 2.588092 4.470585 2.445987 2.848053 35 H 6.255875 2.677679 4.492537 6.023237 6.394748 36 H 3.736155 5.610528 3.078924 3.329037 4.064698 37 H 2.446090 6.671959 8.121902 5.281450 6.152277 38 H 4.435974 8.097946 9.415702 7.231900 8.163729 39 H 6.781259 9.945394 11.136430 9.495870 10.454261 40 H 7.123351 9.275173 8.969586 9.025113 9.977520 41 H 4.914456 7.234769 6.692244 6.572835 7.515213 42 H 5.277484 6.488758 2.223843 3.351403 3.508831 43 H 4.675120 6.978205 3.801615 2.605729 2.691906 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708911 14.235969 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306693 14 C 4.483707 2.896936 2.443663 3.775375 11.367020 15 C 4.978700 3.819153 3.322578 3.615663 10.989506 16 C 5.603205 4.324035 4.244566 4.046864 11.163282 17 C 6.212257 5.294746 5.184990 4.846559 11.415177 18 C 6.498125 5.967654 5.559060 5.113904 11.273824 19 C 5.737198 5.444180 4.775526 5.062392 11.470368 20 C 4.826490 4.347793 3.566401 4.539215 11.488872 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095591 5.405854 5.046439 1.298653 8.870162 23 C 9.185322 7.243982 7.167334 2.302057 7.769845 24 C 9.314500 7.569922 7.250390 1.377245 6.861856 25 C 10.647102 8.982378 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746744 3.742255 4.826925 27 C 13.057449 11.341453 10.977530 4.877228 3.506011 28 C 13.241546 11.693429 11.178499 5.071667 2.591397 29 C 12.211893 10.805457 10.181034 4.217660 3.507820 30 C 10.884083 9.434168 8.843580 2.833514 4.829293 31 C 14.601725 13.098209 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892767 4.291822 4.494393 4.141983 11.258987 35 H 7.542651 7.051205 6.639949 5.535672 11.013597 36 H 6.064796 4.910205 4.056507 2.556917 9.689381 37 H 10.036757 8.013095 8.054160 3.344692 7.737967 38 H 11.858787 9.955406 9.802880 4.102065 5.627721 39 H 13.965202 12.178880 11.884073 5.842890 3.486026 40 H 12.533816 11.280691 10.550623 4.846733 3.489227 41 H 10.109251 8.807017 8.109478 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951240 12.111544 43 H 4.152066 2.772481 2.082459 5.053927 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148382 5.061369 3.900197 2.590412 1.483027 17 C 5.898665 5.761676 4.990705 3.821323 2.454547 18 C 6.479626 5.908831 5.304312 4.364642 2.818376 19 C 5.932116 4.986511 4.493242 3.867051 2.425010 20 C 4.977461 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180997 3.869493 2.619200 2.688719 23 C 8.499789 8.397631 6.063995 4.791331 4.901583 24 C 8.811843 8.385926 6.018478 4.834574 4.749232 25 C 10.215346 9.658318 7.290813 6.184999 5.984879 26 C 11.294862 10.883493 8.486377 7.339917 7.198775 27 C 12.588240 12.073658 9.681886 8.584750 8.372974 28 C 12.909456 12.179308 9.844642 8.843415 8.523551 29 C 11.984573 11.104842 8.841253 7.917958 7.532620 30 C 10.620210 9.802120 7.517132 6.550544 6.205284 31 C 14.306908 13.515005 11.200007 10.235879 9.880307 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199253 5.469879 4.173250 2.767722 2.221494 35 H 7.546487 6.960226 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263028 9.314737 7.004033 5.731559 5.879561 38 H 11.217590 11.002638 8.605302 7.405461 7.369514 39 H 13.435917 13.014557 10.605654 9.483116 9.308599 40 H 12.417391 11.380490 9.210873 8.390239 7.932172 41 H 9.948690 8.986635 6.786927 5.913917 5.502139 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889203 3.185372 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788629 5.656897 6.389664 6.669597 6.161577 24 C 4.880497 5.632728 6.062407 6.221652 5.788345 25 C 6.132393 6.712384 6.954224 7.133690 6.846960 26 C 7.190447 7.746780 8.098693 8.397996 8.142807 27 C 8.396747 8.852417 9.070942 9.366363 9.200264 28 C 8.689673 9.057731 9.053340 9.246467 9.153801 29 C 7.843656 8.196897 8.050581 8.119755 8.027964 30 C 6.538181 6.990930 6.941558 6.986787 6.796252 31 C 10.051277 10.348517 10.260609 10.456199 10.431043 32 H 5.705341 6.392951 7.101169 6.700068 5.841427 33 H 5.500773 6.100521 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620429 6.437491 7.258113 7.640156 7.172854 38 H 7.230345 7.850326 8.384967 8.760438 8.453157 39 H 9.249829 9.700175 9.989628 10.349458 10.190790 40 H 8.343214 8.616600 8.292794 8.270861 8.245869 41 H 5.999453 6.438429 6.245514 6.145806 5.942142 42 H 4.296112 5.227122 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540019 1.474542 0.000000 26 C 6.101541 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349117 9.047506 9.483565 10.918471 33 H 5.014569 6.460582 8.787330 8.611691 9.788207 34 H 2.965312 3.098459 4.346622 4.736673 6.078037 35 H 4.883920 5.320165 6.782429 6.368731 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306716 4.853566 2.728098 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051761 4.063335 6.029626 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931770 13.254683 13.654238 12.787013 11.411516 33 H 11.074268 12.194212 12.177220 11.026461 9.779200 34 H 6.994290 8.272503 8.735488 8.028443 6.704183 35 H 8.162302 9.020962 8.932686 7.958666 6.975341 36 H 6.258317 7.315369 7.290565 6.190832 4.903148 37 H 2.915104 4.250975 5.292175 5.314299 4.314807 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624812 9.730526 9.738335 8.632241 7.368982 43 H 8.453560 9.654839 9.879104 8.944838 7.635898 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127845 5.620326 6.061152 0.000000 35 H 10.054881 8.139809 6.990119 4.186910 0.000000 36 H 8.604308 6.918888 4.896924 3.974029 5.129432 37 H 6.632312 9.730593 9.760254 5.052146 7.595448 38 H 4.580447 11.775504 11.294094 6.874522 8.503348 39 H 2.671844 14.059695 13.176112 9.046116 9.917053 40 H 2.673134 13.268596 11.201491 8.646758 8.143507 41 H 4.596565 10.791822 8.889457 6.311279 6.326877 42 H 11.039586 5.196829 2.577239 4.782186 6.219360 43 H 11.231946 4.791812 3.555716 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622504 2.247658 0.000000 39 H 8.319427 4.699712 2.453089 0.000000 40 H 6.500075 6.336047 4.949236 4.294403 0.000000 41 H 4.083741 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875035 10.707096 8.879303 43 H 3.185546 6.905731 8.517543 10.538173 9.360282 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.982775 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988736460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000045 -0.000034 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000894 0.000000126 -0.000000219 2 9 0.000000232 0.000001398 -0.000000299 3 9 0.000000835 -0.000000268 0.000000452 4 8 -0.000000446 -0.000000216 -0.000000201 5 1 -0.000000577 -0.000000133 -0.000000009 6 7 0.000000548 -0.000000338 0.000000232 7 7 -0.000000209 -0.000000430 0.000000052 8 7 0.000000224 -0.000000525 -0.000000289 9 7 -0.000000144 -0.000000130 0.000000000 10 7 -0.000000045 -0.000000128 -0.000000321 11 6 -0.000000101 -0.000000488 0.000000262 12 6 0.000000551 -0.000000605 0.000000622 13 6 0.000000101 -0.000000740 0.000000288 14 6 -0.000000018 -0.000000220 0.000000061 15 6 0.000000250 0.000000143 0.000000027 16 6 0.000000117 0.000000701 -0.000000131 17 6 0.000000729 0.000001097 -0.000000047 18 6 0.000000943 0.000000836 0.000000088 19 6 0.000001286 0.000000579 0.000000186 20 6 0.000000990 0.000000133 0.000000151 21 6 0.000000159 -0.000000276 0.000000183 22 6 -0.000000303 -0.000000056 -0.000000168 23 6 -0.000000859 0.000000244 -0.000000303 24 6 -0.000000573 0.000000005 -0.000000166 25 6 -0.000000406 0.000000106 -0.000000130 26 6 -0.000000778 0.000000183 -0.000000351 27 6 -0.000000717 0.000000268 -0.000000152 28 6 -0.000000304 -0.000000056 -0.000000073 29 6 0.000000057 -0.000000053 0.000000138 30 6 -0.000000004 -0.000000256 -0.000000018 31 6 -0.000000263 0.000000149 0.000000161 32 1 -0.000000187 -0.000000162 -0.000000056 33 1 0.000000817 -0.000000913 0.000000438 34 1 -0.000000186 0.000000700 -0.000000249 35 1 0.000001200 0.000001257 0.000000070 36 1 0.000000333 -0.000000461 0.000000197 37 1 -0.000001221 0.000000298 -0.000000459 38 1 -0.000001114 0.000000254 -0.000000397 39 1 -0.000000963 0.000000270 -0.000000370 40 1 0.000000406 -0.000000233 0.000000171 41 1 0.000000271 -0.000000181 0.000000115 42 1 0.000000410 -0.000000863 0.000000331 43 1 -0.000000147 -0.000001016 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000489 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 0.000000052 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities 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= 3.64D-12 DEPred=-1.50D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.59084739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.286684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683749 5.295343 7.292381 2 9 0 -1.137257 7.903323 3.757347 3 9 0 3.818470 9.714435 3.897128 4 8 0 3.133851 5.686783 4.876757 5 1 0 3.390431 5.429201 3.965269 6 7 0 5.357704 7.367964 0.980741 7 7 0 4.538664 5.974594 2.543780 8 7 0 5.011176 7.105336 3.122088 9 7 0 2.005103 7.550180 8.468287 10 7 0 -0.404191 9.354718 15.459113 11 6 0 4.766600 6.183697 1.261109 12 6 0 5.489164 7.921416 2.171408 13 6 0 4.924871 7.275081 4.562738 14 6 0 3.516368 7.001173 5.052422 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033187 7.531625 4.539911 17 6 0 0.076984 8.365178 4.097103 18 6 0 0.271874 9.797766 4.214317 19 6 0 1.548596 10.216233 4.189086 20 6 0 2.585790 9.405065 4.366256 21 6 0 3.014541 7.630046 6.283713 22 6 0 2.263962 6.939202 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314163 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268709 6.511989 11.616549 27 6 0 -0.078704 7.037696 12.848064 28 6 0 0.241583 8.363920 13.153331 29 6 0 0.910749 9.151755 12.213418 30 6 0 1.253366 8.616127 10.983730 31 6 0 -0.115867 8.912710 14.429315 32 1 0 4.496748 5.456342 0.509049 33 1 0 5.909646 8.892020 2.388629 34 1 0 0.829903 6.474764 4.644884 35 1 0 -0.578221 10.415049 4.498074 36 1 0 3.615495 8.436260 6.690836 37 1 0 0.527462 4.685067 9.359728 38 1 0 0.014868 5.481081 11.398255 39 1 0 -0.596931 6.426343 13.577666 40 1 0 1.158723 10.179918 12.450617 41 1 0 1.771562 9.219663 10.249387 42 1 0 5.255229 8.280338 4.805184 43 1 0 5.586395 6.550778 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220738 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163764 4.307097 0.981322 0.000000 6 N 7.591476 7.083831 4.047280 4.790703 4.066493 7 N 5.582216 6.116274 4.041861 2.738451 1.906967 8 N 5.633754 6.232460 2.971637 2.935218 2.479353 9 N 2.563262 5.673807 5.372875 4.200644 5.166706 10 N 9.355935 11.814198 12.314209 11.745542 12.724673 11 C 6.831499 6.636553 4.507068 3.998212 3.126593 12 C 6.899406 6.813588 2.997373 4.226109 3.719375 13 C 4.677091 6.147579 2.760001 2.414343 2.473610 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709891 3.696438 2.423665 2.484208 2.965990 16 C 3.605590 2.336963 3.596613 2.815971 3.210451 17 C 4.713320 1.342805 3.982361 4.138369 4.429026 18 C 5.633798 2.404867 3.561727 5.052714 5.373246 19 C 5.819267 3.570680 2.342941 4.847870 5.134017 20 C 5.125008 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041728 4.696194 2.907209 3.875393 23 C 1.715764 6.063078 7.087739 4.512093 5.438744 24 C 2.544561 6.213673 6.692862 4.943295 5.918780 25 C 3.990885 7.240329 7.745841 6.397006 7.375183 26 C 4.709670 8.104296 9.079974 7.369858 8.334247 27 C 6.083392 9.192986 10.122853 8.699841 9.670895 28 C 6.771022 9.507779 10.014754 9.167003 10.146344 29 C 6.299686 8.789656 8.827917 8.412777 9.382867 30 C 4.983863 7.644854 7.616165 7.029396 7.998896 31 C 8.201207 10.768148 11.271590 10.593331 11.572607 32 H 7.345235 6.948465 5.483657 4.581207 3.629067 33 H 7.405476 7.246361 2.706465 4.916235 4.563261 34 H 3.021478 2.588092 4.470586 2.445987 2.848048 35 H 6.255882 2.677679 4.492537 6.023237 6.394744 36 H 3.736155 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671966 8.121900 5.281451 6.152277 38 H 4.435974 8.098033 9.415709 7.231895 8.163725 39 H 6.781258 9.945456 11.136432 9.495868 10.454259 40 H 7.123350 9.275093 8.969565 9.025118 9.977523 41 H 4.914456 7.234678 6.692221 6.572840 7.515216 42 H 5.277482 6.488758 2.223842 3.351403 3.508833 43 H 4.675119 6.978205 3.801614 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819150 3.322576 3.615661 10.989502 16 C 5.603206 4.324031 4.244565 4.046863 11.163275 17 C 6.212258 5.294741 5.184988 4.846557 11.415165 18 C 6.498124 5.967649 5.559058 5.113901 11.273810 19 C 5.737196 5.444175 4.775524 5.062390 11.470357 20 C 4.826490 4.347789 3.566400 4.539212 11.488864 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095593 5.405856 5.046439 1.298653 8.870162 23 C 9.185325 7.243986 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250391 1.377245 6.861855 25 C 10.647103 8.982380 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746739 3.742254 4.826924 27 C 13.057449 11.341453 10.977525 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884084 9.434174 8.843587 2.833515 4.829292 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522954 34 H 5.892769 4.291819 4.494393 4.141983 11.258982 35 H 7.542649 7.051199 6.639946 5.535668 11.013581 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036762 8.013099 8.054162 3.344691 7.737966 38 H 11.858787 9.955401 9.802869 4.102064 5.627721 39 H 13.965201 12.178877 11.884065 5.842889 3.486026 40 H 12.533817 11.280698 10.550634 4.846734 3.489227 41 H 10.109253 8.807026 8.109492 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111546 43 H 4.152064 2.772482 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148380 5.061370 3.900197 2.590412 1.483027 17 C 5.898662 5.761677 4.990705 3.821323 2.454546 18 C 6.479621 5.908831 5.304311 4.364641 2.818376 19 C 5.932112 4.986511 4.493243 3.867052 2.425011 20 C 4.977458 3.930415 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576711 22 C 6.628151 6.180998 3.869493 2.619200 2.688719 23 C 8.499794 8.397632 6.063995 4.791332 4.901586 24 C 8.811846 8.385926 6.018478 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294864 10.883489 8.486366 7.339915 7.198787 27 C 12.588241 12.073653 9.681878 8.584749 8.372983 28 C 12.909457 12.179308 9.844645 8.843416 8.523548 29 C 11.984574 11.104845 8.841266 7.917961 7.532606 30 C 10.620211 9.802123 7.517147 6.550547 6.205268 31 C 14.306909 13.515004 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897948 5.530128 33 H 3.148472 1.079844 2.882885 4.049553 4.422073 34 H 5.199253 5.469881 4.173250 2.767723 2.221494 35 H 7.546482 6.960226 6.336213 5.359805 3.803002 36 H 5.990076 4.919444 2.755286 2.180298 2.208190 37 H 9.263034 9.314739 7.004033 5.731560 5.879563 38 H 11.217591 11.002630 8.605281 7.405456 7.369537 39 H 13.435919 13.014550 10.605639 9.483113 9.308614 40 H 12.417393 11.380495 9.210895 8.390244 7.932148 41 H 9.948692 8.986643 6.786953 5.913923 5.502109 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788634 5.656903 6.389668 6.669601 6.161578 24 C 4.880499 5.632730 6.062407 6.221653 5.788343 25 C 6.132393 6.712383 6.954222 7.133688 6.846957 26 C 7.190473 7.746815 8.098727 8.398020 8.142819 27 C 8.396766 8.852445 9.070969 9.366381 9.200273 28 C 8.689669 9.057724 9.053331 9.246460 9.153795 29 C 7.843629 8.196855 8.050534 8.119720 8.027943 30 C 6.538152 6.990886 6.941510 6.986751 6.796230 31 C 10.051270 10.348507 10.260597 10.456189 10.431036 32 H 5.705340 6.392947 7.101164 6.700063 5.841423 33 H 5.500776 6.100524 5.994830 4.900403 3.901570 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701233 2.720762 37 H 5.620434 6.437497 7.258117 7.640160 7.172855 38 H 7.230393 7.850395 8.385034 8.760485 8.453183 39 H 9.249862 9.700223 9.989676 10.349492 10.190808 40 H 8.343170 8.616533 8.292718 8.270804 8.245835 41 H 5.999399 6.438349 6.245425 6.145739 5.942101 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349120 9.047513 9.483570 10.918475 33 H 5.014568 6.460581 8.787330 8.611689 9.788204 34 H 2.965313 3.098461 4.346628 4.736676 6.078038 35 H 4.883921 5.320165 6.782434 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762175 4.151189 6.480615 6.206920 7.346848 43 H 3.051763 4.063338 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931776 13.254688 13.654241 12.787013 11.411517 33 H 11.074260 12.194205 12.177218 11.026464 9.779204 34 H 6.994315 8.272523 8.735485 8.028420 6.704158 35 H 8.162344 9.020996 8.932675 7.958610 6.975283 36 H 6.258310 7.315364 7.290566 6.190840 4.903157 37 H 2.915106 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730516 9.738336 8.632254 7.368996 43 H 8.453543 9.654827 9.879112 8.944864 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127841 5.620326 6.061155 0.000000 35 H 10.054867 8.139804 6.990121 4.186910 0.000000 36 H 8.604309 6.918887 4.896921 3.974029 5.129431 37 H 6.632312 9.730601 9.760254 5.052152 7.595453 38 H 4.580447 11.775512 11.294082 6.874570 8.503429 39 H 2.671844 14.059702 13.176102 9.046148 9.917113 40 H 2.673134 13.268595 11.201497 8.646719 8.143414 41 H 4.596565 10.791821 8.889466 6.311232 6.326771 42 H 11.039587 5.196828 2.577238 4.782186 6.219361 43 H 11.231954 4.791813 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294403 0.000000 41 H 4.083760 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484759 8.875011 10.707078 8.879325 43 H 3.185549 6.905731 8.517507 10.538149 9.360323 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982824 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988520779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000043 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 908 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3053 2910. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 0.000000141 -0.000000333 2 9 0.000000508 0.000001562 -0.000000222 3 9 0.000001177 -0.000000259 0.000000277 4 8 -0.000000514 -0.000000038 -0.000000029 5 1 -0.000000443 -0.000000150 -0.000000244 6 7 0.000000346 -0.000000674 0.000000260 7 7 -0.000000160 -0.000000313 0.000000036 8 7 0.000000110 -0.000000700 0.000000642 9 7 -0.000000162 -0.000000088 -0.000000044 10 7 -0.000000203 0.000000131 0.000000209 11 6 0.000000100 -0.000000162 -0.000000106 12 6 0.000000508 -0.000000725 0.000000074 13 6 0.000000085 -0.000000687 0.000000163 14 6 -0.000000082 -0.000000343 0.000000113 15 6 0.000000415 0.000000114 0.000000149 16 6 0.000000257 0.000000573 -0.000000089 17 6 0.000000352 0.000000987 -0.000000153 18 6 0.000001082 0.000001086 0.000000038 19 6 0.000000960 0.000000410 0.000000254 20 6 0.000000781 0.000000118 0.000000308 21 6 0.000000036 -0.000000182 -0.000000050 22 6 -0.000000272 -0.000000092 0.000000018 23 6 -0.000000961 0.000000138 -0.000000314 24 6 -0.000000448 0.000000073 -0.000000166 25 6 -0.000000470 -0.000000026 -0.000000145 26 6 -0.000000796 0.000000162 -0.000000208 27 6 -0.000000715 0.000000070 -0.000000360 28 6 -0.000000248 0.000000108 -0.000000103 29 6 0.000000108 -0.000000175 -0.000000022 30 6 0.000000007 0.000000033 0.000000069 31 6 -0.000000134 -0.000000113 -0.000000260 32 1 -0.000000186 -0.000000140 0.000000017 33 1 0.000000890 -0.000000778 0.000000487 34 1 -0.000000198 0.000000715 -0.000000222 35 1 0.000001226 0.000001164 0.000000039 36 1 0.000000305 -0.000000527 0.000000233 37 1 -0.000001243 0.000000332 -0.000000433 38 1 -0.000001151 0.000000316 -0.000000421 39 1 -0.000001024 0.000000274 -0.000000358 40 1 0.000000446 -0.000000225 0.000000194 41 1 0.000000294 -0.000000243 0.000000160 42 1 0.000000446 -0.000000869 0.000000352 43 1 -0.000000250 -0.000000998 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000050 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 3.82D-11 DEPred=-1.29D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.49021910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 -0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93293 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 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2.18808 -0.00000 0.00000 -0.00000 -0.00000 2.18808 A45 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 A46 2.15306 -0.00000 0.00000 0.00000 0.00000 2.15306 A47 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A48 1.93657 0.00000 0.00000 -0.00000 -0.00000 1.93656 A49 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A50 2.19582 -0.00000 0.00000 -0.00000 -0.00000 2.19582 A51 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A52 1.93477 -0.00000 0.00000 -0.00000 -0.00000 1.93477 A53 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A54 2.24710 -0.00000 0.00000 0.00000 0.00000 2.24710 A55 1.99257 0.00000 0.00000 0.00000 0.00000 1.99257 A56 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A57 2.21387 -0.00000 0.00000 0.00000 0.00000 2.21387 A58 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A66 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A68 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A74 2.07426 -0.00000 0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 A77 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 0.00000 0.00000 0.00000 0.00000 0.01114 D2 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D3 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D4 3.13641 -0.00000 0.00000 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2.45216 -0.00000 0.00000 0.00000 0.00000 2.45216 D42 -0.06836 0.00000 0.00000 0.00000 0.00000 -0.06836 D43 0.09748 -0.00000 0.00000 0.00000 0.00000 0.09748 D44 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 D45 -2.35406 -0.00000 0.00000 0.00000 0.00000 -2.35406 D46 0.21376 -0.00000 0.00000 -0.00000 -0.00000 0.21376 D47 -2.87428 0.00000 0.00000 -0.00000 -0.00000 -2.87428 D48 0.28074 0.00000 0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 -0.00000 -0.00000 -0.28243 D50 2.87260 0.00000 0.00000 -0.00000 -0.00000 2.87259 D51 2.28981 0.00000 0.00000 -0.00000 -0.00000 2.28981 D52 -0.83836 0.00000 0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 0.00000 0.00000 0.00000 0.07592 D54 3.06431 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 0.00000 0.00001 0.00001 -2.47416 D56 0.51423 -0.00000 0.00000 0.00000 0.00000 0.51423 D57 1.24419 0.00000 0.00000 0.00000 0.00000 1.24419 D58 -2.05061 -0.00000 0.00000 0.00000 0.00000 -2.05060 D59 -0.20026 -0.00000 0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 -0.00000 0.00000 -0.00000 -0.00000 -2.55734 D61 2.31883 -0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 -0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D64 -0.20054 -0.00000 0.00000 0.00000 0.00000 -0.20054 D65 -0.01858 -0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 -0.00000 0.00000 0.00000 0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 -0.00000 0.00000 0.00000 0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 0.00000 0.00000 -2.44616 D71 -0.27168 0.00000 0.00000 0.00000 0.00000 -0.27167 D72 2.65941 -0.00000 0.00000 -0.00000 -0.00000 2.65941 D73 2.73689 -0.00000 0.00000 -0.00001 -0.00001 2.73689 D74 -0.24565 -0.00000 0.00000 -0.00000 -0.00000 -0.24565 D75 -0.11763 -0.00000 0.00000 -0.00001 -0.00001 -0.11764 D76 2.99893 0.00000 0.00000 -0.00000 -0.00000 2.99893 D77 1.21629 -0.00000 0.00000 -0.00001 -0.00001 1.21629 D78 -1.95033 -0.00000 0.00000 -0.00000 -0.00000 -1.95033 D79 -2.71105 -0.00000 0.00000 -0.00000 -0.00000 -2.71105 D80 0.40552 -0.00000 0.00000 -0.00000 -0.00000 0.40551 D81 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D82 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13545 D83 -3.13953 0.00000 0.00000 -0.00001 -0.00001 -3.13953 D84 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D85 -3.11007 -0.00000 0.00000 -0.00007 -0.00007 -3.11014 D86 0.03164 -0.00000 0.00000 -0.00007 -0.00007 0.03157 D87 0.03287 -0.00000 0.00000 -0.00007 -0.00007 0.03280 D88 -3.10861 -0.00000 0.00000 -0.00007 -0.00007 -3.10868 D89 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D90 0.00353 -0.00000 0.00000 -0.00001 -0.00001 0.00352 D91 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 0.00000 -0.00001 -0.00001 -3.13819 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 0.00001 0.00001 3.13860 D100 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.515992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683762 5.295346 7.292384 2 9 0 -1.137263 7.903281 3.757344 3 9 0 3.818445 9.714440 3.897110 4 8 0 3.133866 5.686788 4.876763 5 1 0 3.390453 5.429204 3.965277 6 7 0 5.357703 7.367967 0.980741 7 7 0 4.538680 5.974598 2.543790 8 7 0 5.011179 7.105349 3.122091 9 7 0 2.005102 7.550187 8.468286 10 7 0 -0.404175 9.354713 15.459122 11 6 0 4.766612 6.183694 1.261117 12 6 0 5.489157 7.921427 2.171404 13 6 0 4.924871 7.275102 4.562739 14 6 0 3.516371 7.001182 5.052424 15 6 0 2.372898 8.051388 4.906470 16 6 0 1.033185 7.531608 4.539910 17 6 0 0.076973 8.365149 4.097098 18 6 0 0.271849 9.797740 4.214306 19 6 0 1.548566 10.216218 4.189073 20 6 0 2.585769 9.405062 4.366246 21 6 0 3.014537 7.630056 6.283711 22 6 0 2.263964 6.939208 7.351955 23 6 0 1.049632 5.495461 8.874054 24 6 0 1.314165 6.747659 9.348832 25 6 0 0.937959 7.291316 10.666854 26 6 0 0.268641 6.512014 11.616520 27 6 0 -0.078768 7.037720 12.848037 28 6 0 0.241592 8.363919 13.153335 29 6 0 0.910824 9.151732 12.213451 30 6 0 1.253437 8.616106 10.983761 31 6 0 -0.115855 8.912706 14.429322 32 1 0 4.496768 5.456331 0.509062 33 1 0 5.909629 8.892038 2.388618 34 1 0 0.829911 6.474745 4.644887 35 1 0 -0.578252 10.415016 4.498061 36 1 0 3.615483 8.436276 6.690832 37 1 0 0.527482 4.685065 9.359733 38 1 0 0.014738 5.481128 11.398199 39 1 0 -0.597049 6.426384 13.577615 40 1 0 1.158854 10.179876 12.450675 41 1 0 1.771684 9.219625 10.249440 42 1 0 5.255219 8.280365 4.805179 43 1 0 5.586402 6.550809 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967675 5.278150 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163768 4.307095 0.981322 0.000000 6 N 7.591472 7.083831 4.047278 4.790699 4.066488 7 N 5.582212 6.116278 4.041860 2.738448 1.906962 8 N 5.633752 6.232462 2.971637 2.935216 2.479350 9 N 2.563262 5.673809 5.372881 4.200644 5.166707 10 N 9.355936 11.814215 12.314221 11.745541 12.724673 11 C 6.831495 6.636556 4.507066 3.998208 3.126588 12 C 6.899404 6.813588 2.997372 4.226106 3.719370 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484208 2.965992 16 C 3.605584 2.336963 3.596612 2.815971 3.210454 17 C 4.713313 1.342804 3.982360 4.138369 4.429029 18 C 5.633793 2.404866 3.561727 5.052715 5.373250 19 C 5.819261 3.570679 2.342941 4.847869 5.134017 20 C 5.125005 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041727 4.696198 2.907209 3.875394 23 C 1.715764 6.063071 7.087741 4.512093 5.438744 24 C 2.544561 6.213671 6.692868 4.943295 5.918781 25 C 3.990885 7.240330 7.745848 6.397005 7.375183 26 C 4.709671 8.104248 9.079974 7.369860 8.334249 27 C 6.083392 9.192949 10.122855 8.699842 9.670897 28 C 6.771022 9.507790 10.014763 9.167002 10.146344 29 C 6.299686 8.789712 8.827934 8.412773 9.382865 30 C 4.983863 7.644912 7.616182 7.029392 7.998894 31 C 8.201207 10.768163 11.271601 10.593329 11.572607 32 H 7.345228 6.948468 5.483656 4.581203 3.629061 33 H 7.405476 7.246360 2.706463 4.916233 4.563257 34 H 3.021471 2.588092 4.470584 2.445987 2.848052 35 H 6.255875 2.677679 4.492537 6.023237 6.394747 36 H 3.736155 5.610529 3.078925 3.329037 4.064698 37 H 2.446090 6.671961 8.121902 5.281450 6.152277 38 H 4.435974 8.097938 9.415702 7.231900 8.163729 39 H 6.781259 9.945390 11.136430 9.495871 10.454262 40 H 7.123350 9.275184 8.969589 9.025113 9.977520 41 H 4.914456 7.234780 6.692247 6.572834 7.515212 42 H 5.277484 6.488757 2.223844 3.351403 3.508832 43 H 4.675121 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633337 6.149487 0.000000 10 N 15.708912 14.235968 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091049 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609249 2.432409 1.453180 4.884058 12.306692 14 C 4.483708 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819152 3.322578 3.615662 10.989507 16 C 5.603206 4.324034 4.244567 4.046864 11.163284 17 C 6.212259 5.294746 5.184990 4.846559 11.415180 18 C 6.498127 5.967654 5.559061 5.113904 11.273827 19 C 5.737199 5.444179 4.775526 5.062392 11.470370 20 C 4.826491 4.347792 3.566402 4.539215 11.488873 21 C 5.803500 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405854 5.046439 1.298653 8.870162 23 C 9.185322 7.243982 7.167334 2.302057 7.769845 24 C 9.314501 7.569922 7.250390 1.377245 6.861856 25 C 10.647102 8.982378 8.576080 2.457541 5.387463 26 C 11.821632 10.041737 9.746745 3.742255 4.826925 27 C 13.057450 11.341453 10.977530 4.877228 3.506011 28 C 13.241547 11.693429 11.178498 5.071667 2.591397 29 C 12.211893 10.805456 10.181033 4.217659 3.507820 30 C 10.884083 9.434167 8.843579 2.833514 4.829293 31 C 14.601725 13.098208 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132379 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349031 14.522956 34 H 5.892768 4.291821 4.494393 4.141984 11.258990 35 H 7.542652 7.051204 6.639949 5.535671 11.013601 36 H 6.064796 4.910205 4.056507 2.556917 9.689380 37 H 10.036758 8.013095 8.054160 3.344692 7.737967 38 H 11.858788 9.955407 9.802881 4.102065 5.627721 39 H 13.965202 12.178880 11.884073 5.842890 3.486026 40 H 12.533816 11.280690 10.550621 4.846733 3.489227 41 H 10.109251 8.807016 8.109476 2.452350 5.647423 42 H 3.933103 3.308152 2.067124 4.951240 12.111543 43 H 4.152065 2.772481 2.082459 5.053927 12.336906 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148382 5.061370 3.900197 2.590412 1.483027 17 C 5.898665 5.761677 4.990705 3.821323 2.454547 18 C 6.479626 5.908833 5.304312 4.364642 2.818377 19 C 5.932116 4.986513 4.493242 3.867051 2.425010 20 C 4.977461 3.930416 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628149 6.180998 3.869493 2.619200 2.688719 23 C 8.499790 8.397632 6.063995 4.791331 4.901584 24 C 8.811843 8.385926 6.018478 4.834574 4.749232 25 C 10.215346 9.658318 7.290812 6.184999 5.984880 26 C 11.294862 10.883494 8.486378 7.339918 7.198774 27 C 12.588240 12.073658 9.681886 8.584751 8.372973 28 C 12.909456 12.179308 9.844642 8.843415 8.523552 29 C 11.984573 11.104841 8.841250 7.917957 7.532622 30 C 10.620209 9.802120 7.517130 6.550543 6.205286 31 C 14.306908 13.515005 11.200006 10.235879 9.880308 32 H 1.080490 3.134472 4.463574 4.897946 5.530130 33 H 3.148471 1.079844 2.882886 4.049553 4.422073 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546487 6.960228 6.336214 5.359805 3.803002 36 H 5.990078 4.919446 2.755286 2.180298 2.208191 37 H 9.263029 9.314738 7.004033 5.731559 5.879562 38 H 11.217590 11.002639 8.605304 7.405461 7.369512 39 H 13.435918 13.014558 10.605655 9.483117 9.308597 40 H 12.417391 11.380489 9.210870 8.390238 7.932175 41 H 9.948690 8.986634 6.786924 5.913916 5.502142 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889203 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636593 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788629 5.656897 6.389664 6.669597 6.161577 24 C 4.880498 5.632729 6.062407 6.221652 5.788345 25 C 6.132394 6.712385 6.954225 7.133690 6.846960 26 C 7.190446 7.746777 8.098690 8.397994 8.142806 27 C 8.396746 8.852416 9.070940 9.366361 9.200264 28 C 8.689675 9.057733 9.053342 9.246469 9.153802 29 C 7.843660 8.196902 8.050587 8.119759 8.027967 30 C 6.538186 6.990936 6.941564 6.986791 6.796254 31 C 10.051279 10.348520 10.260612 10.456201 10.431045 32 H 5.705341 6.392950 7.101169 6.700067 5.841426 33 H 5.500775 6.100523 5.994831 4.900404 3.901570 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377975 3.701235 2.720765 37 H 5.620430 6.437493 7.258114 7.640157 7.172854 38 H 7.230341 7.850320 8.384961 8.760434 8.453155 39 H 9.249827 9.700171 9.989624 10.349455 10.190789 40 H 8.343220 8.616609 8.292803 8.270868 8.245873 41 H 5.999460 6.438439 6.245524 6.145814 5.942146 42 H 4.296112 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101542 4.727613 3.027283 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115099 4.125914 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349117 9.047506 9.483566 10.918471 33 H 5.014569 6.460583 8.787331 8.611691 9.788207 34 H 2.965312 3.098460 4.346623 4.736674 6.078038 35 H 4.883920 5.320164 6.782429 6.368731 7.078871 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944419 38 H 6.306716 4.853566 2.728097 2.737246 2.159626 39 H 8.227601 6.870751 5.069680 4.651727 3.402483 40 H 6.926513 6.141672 5.894733 4.628786 3.402145 41 H 4.449542 3.719955 4.035151 2.670400 2.141893 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051761 4.063335 6.029625 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931770 13.254683 13.654238 12.787013 11.411516 33 H 11.074269 12.194213 12.177220 11.026461 9.779200 34 H 6.994289 8.272503 8.735490 8.028447 6.704187 35 H 8.162298 9.020960 8.932688 7.958673 6.975348 36 H 6.258317 7.315369 7.290564 6.190830 4.903146 37 H 2.915104 4.250975 5.292175 5.314299 4.314808 38 H 1.083909 2.129261 3.382669 3.865351 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864917 3.392053 2.145467 1.082609 42 H 8.624812 9.730527 9.738334 8.632239 7.368980 43 H 8.453561 9.654840 9.879103 8.944834 7.635894 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464228 4.163290 0.000000 34 H 10.127847 5.620325 6.061154 0.000000 35 H 10.054884 8.139809 6.990122 4.186910 0.000000 36 H 8.604307 6.918888 4.896924 3.974029 5.129432 37 H 6.632312 9.730594 9.760255 5.052147 7.595449 38 H 4.580447 11.775504 11.294095 6.874518 8.503340 39 H 2.671844 14.059696 13.176113 9.046114 9.917048 40 H 2.673134 13.268597 11.201490 8.646763 8.143519 41 H 4.596565 10.791822 8.889456 6.311285 6.326889 42 H 11.039584 5.196829 2.577239 4.782186 6.219360 43 H 11.231944 4.791813 3.555715 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622505 2.247658 0.000000 39 H 8.319428 4.699712 2.453089 0.000000 40 H 6.500074 6.336048 4.949236 4.294403 0.000000 41 H 4.083739 4.785588 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875037 10.707097 8.879299 43 H 3.185546 6.905730 8.517547 10.538175 9.360277 41 42 43 41 H 0.000000 42 H 6.531249 0.000000 43 H 6.982769 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988008970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000047 -0.000037 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 1247. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000907 0.000000119 -0.000000243 2 9 0.000000267 0.000001411 -0.000000295 3 9 0.000000819 -0.000000276 0.000000472 4 8 -0.000000465 -0.000000225 -0.000000201 5 1 -0.000000554 -0.000000061 0.000000032 6 7 0.000000537 -0.000000332 0.000000230 7 7 -0.000000199 -0.000000447 0.000000048 8 7 0.000000189 -0.000000529 -0.000000241 9 7 -0.000000140 -0.000000119 0.000000006 10 7 -0.000000055 -0.000000122 -0.000000301 11 6 -0.000000092 -0.000000464 0.000000285 12 6 0.000000556 -0.000000629 0.000000587 13 6 0.000000112 -0.000000770 0.000000260 14 6 0.000000011 -0.000000225 -0.000000032 15 6 0.000000244 0.000000165 -0.000000053 16 6 0.000000109 0.000000732 -0.000000114 17 6 0.000000691 0.000001071 -0.000000040 18 6 0.000000929 0.000000770 0.000000092 19 6 0.000001404 0.000000598 0.000000191 20 6 0.000000957 0.000000115 0.000000128 21 6 0.000000089 -0.000000288 0.000000229 22 6 -0.000000243 -0.000000097 -0.000000125 23 6 -0.000000845 0.000000227 -0.000000322 24 6 -0.000000571 0.000000021 -0.000000156 25 6 -0.000000394 0.000000108 -0.000000130 26 6 -0.000000793 0.000000183 -0.000000347 27 6 -0.000000708 0.000000277 -0.000000140 28 6 -0.000000304 -0.000000074 -0.000000069 29 6 0.000000053 -0.000000057 0.000000139 30 6 0.000000000 -0.000000245 -0.000000014 31 6 -0.000000256 0.000000148 0.000000137 32 1 -0.000000186 -0.000000155 -0.000000052 33 1 0.000000816 -0.000000900 0.000000440 34 1 -0.000000187 0.000000690 -0.000000245 35 1 0.000001175 0.000001278 0.000000074 36 1 0.000000330 -0.000000439 0.000000200 37 1 -0.000001231 0.000000304 -0.000000465 38 1 -0.000001119 0.000000253 -0.000000397 39 1 -0.000000963 0.000000271 -0.000000372 40 1 0.000000402 -0.000000227 0.000000170 41 1 0.000000264 -0.000000178 0.000000111 42 1 0.000000406 -0.000000864 0.000000335 43 1 -0.000000150 -0.000001016 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000489 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 0.000000051 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities 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= -8.19D-12 DEPred=-1.52D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.52259253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.518016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295343 7.292381 2 9 0 -1.137256 7.903323 3.757347 3 9 0 3.818471 9.714435 3.897130 4 8 0 3.133851 5.686783 4.876757 5 1 0 3.390432 5.429201 3.965269 6 7 0 5.357702 7.367965 0.980741 7 7 0 4.538664 5.974594 2.543780 8 7 0 5.011175 7.105336 3.122088 9 7 0 2.005104 7.550180 8.468287 10 7 0 -0.404192 9.354719 15.459112 11 6 0 4.766599 6.183696 1.261109 12 6 0 5.489162 7.921416 2.171408 13 6 0 4.924871 7.275080 4.562738 14 6 0 3.516369 7.001173 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531625 4.539912 17 6 0 0.076985 8.365178 4.097103 18 6 0 0.271874 9.797766 4.214318 19 6 0 1.548596 10.216233 4.189087 20 6 0 2.585790 9.405065 4.366257 21 6 0 3.014542 7.630046 6.283713 22 6 0 2.263963 6.939201 7.351955 23 6 0 1.049622 5.495460 8.874052 24 6 0 1.314163 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268709 6.511989 11.616549 27 6 0 -0.078705 7.037697 12.848064 28 6 0 0.241583 8.363920 13.153330 29 6 0 0.910749 9.151756 12.213417 30 6 0 1.253366 8.616127 10.983730 31 6 0 -0.115869 8.912711 14.429315 32 1 0 4.496748 5.456341 0.509049 33 1 0 5.909643 8.892021 2.388628 34 1 0 0.829904 6.474764 4.644884 35 1 0 -0.578220 10.415049 4.498075 36 1 0 3.615496 8.436260 6.690836 37 1 0 0.527462 4.685068 9.359727 38 1 0 0.014867 5.481081 11.398255 39 1 0 -0.596932 6.426343 13.577665 40 1 0 1.158723 10.179918 12.450616 41 1 0 1.771563 9.219663 10.249387 42 1 0 5.255230 8.280338 4.805183 43 1 0 5.586396 6.550777 5.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083829 4.047280 4.790702 4.066493 7 N 5.582216 6.116275 4.041862 2.738451 1.906966 8 N 5.633754 6.232459 2.971638 2.935218 2.479353 9 N 2.563262 5.673807 5.372874 4.200644 5.166706 10 N 9.355936 11.814196 12.314208 11.745542 12.724673 11 C 6.831499 6.636552 4.507069 3.998212 3.126592 12 C 6.899405 6.813586 2.997372 4.226108 3.719374 13 C 4.677092 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709891 3.696438 2.423665 2.484208 2.965990 16 C 3.605590 2.336963 3.596613 2.815971 3.210451 17 C 4.713320 1.342805 3.982361 4.138369 4.429026 18 C 5.633798 2.404867 3.561727 5.052714 5.373247 19 C 5.819267 3.570680 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867713 3.269061 2.402089 3.218725 22 C 1.744267 5.041728 4.696193 2.907209 3.875393 23 C 1.715764 6.063077 7.087738 4.512093 5.438744 24 C 2.544561 6.213672 6.692862 4.943295 5.918780 25 C 3.990885 7.240328 7.745840 6.397006 7.375183 26 C 4.709671 8.104295 9.079973 7.369858 8.334247 27 C 6.083392 9.192985 10.122852 8.699841 9.670895 28 C 6.771022 9.507778 10.014753 9.167003 10.146344 29 C 6.299686 8.789654 8.827916 8.412777 9.382867 30 C 4.983863 7.644853 7.616164 7.029396 7.998896 31 C 8.201207 10.768146 11.271589 10.593331 11.572607 32 H 7.345235 6.948465 5.483658 4.581207 3.629067 33 H 7.405475 7.246358 2.706463 4.916234 4.563260 34 H 3.021478 2.588092 4.470586 2.445987 2.848049 35 H 6.255881 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671964 8.121899 5.281451 6.152277 38 H 4.435974 8.098031 9.415708 7.231895 8.163725 39 H 6.781259 9.945454 11.136431 9.495868 10.454259 40 H 7.123350 9.275092 8.969564 9.025118 9.977523 41 H 4.914456 7.234677 6.692220 6.572840 7.515216 42 H 5.277482 6.488758 2.223842 3.351403 3.508833 43 H 4.675120 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185045 1.355096 0.000000 9 N 8.205880 6.633339 6.149487 0.000000 10 N 15.708910 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896937 2.443663 3.775375 11.367021 15 C 4.978700 3.819150 3.322576 3.615661 10.989501 16 C 5.603205 4.324032 4.244565 4.046863 11.163274 17 C 6.212256 5.294742 5.184987 4.846557 11.415164 18 C 6.498122 5.967649 5.559057 5.113901 11.273809 19 C 5.737195 5.444176 4.775523 5.062390 11.470356 20 C 4.826489 4.347790 3.566399 4.539212 11.488863 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405856 5.046439 1.298653 8.870162 23 C 9.185325 7.243986 7.167335 2.302057 7.769844 24 C 9.314501 7.569925 7.250391 1.377245 6.861855 25 C 10.647102 8.982380 8.576081 2.457541 5.387463 26 C 11.821631 10.041736 9.746739 3.742254 4.826924 27 C 13.057448 11.341453 10.977526 4.877228 3.506010 28 C 13.241546 11.693432 11.178500 5.071668 2.591397 29 C 12.211893 10.805462 10.181041 4.217661 3.507820 30 C 10.884084 9.434174 8.843587 2.833515 4.829292 31 C 14.601724 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349028 14.522953 34 H 5.892768 4.291820 4.494392 4.141983 11.258981 35 H 7.542647 7.051200 6.639946 5.535668 11.013579 36 H 6.064794 4.910205 4.056506 2.556918 9.689382 37 H 10.036761 8.013099 8.054162 3.344691 7.737966 38 H 11.858786 9.955402 9.802869 4.102064 5.627721 39 H 13.965201 12.178878 11.884065 5.842889 3.486026 40 H 12.533816 11.280699 10.550634 4.846734 3.489227 41 H 10.109252 8.807026 8.109492 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772481 2.082459 5.053931 12.336918 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744125 4.148316 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483026 17 C 5.898662 5.761675 4.990705 3.821323 2.454546 18 C 6.479621 5.908829 5.304311 4.364641 2.818376 19 C 5.932112 4.986509 4.493243 3.867052 2.425011 20 C 4.977458 3.930413 3.169660 2.667489 1.472953 21 C 5.512548 4.808295 2.595596 1.470846 1.576711 22 C 6.628150 6.180997 3.869493 2.619200 2.688720 23 C 8.499794 8.397632 6.063995 4.791332 4.901586 24 C 8.811846 8.385926 6.018479 4.834575 4.749233 25 C 10.215348 9.658317 7.290814 6.184999 5.984879 26 C 11.294863 10.883488 8.486367 7.339915 7.198786 27 C 12.588241 12.073653 9.681878 8.584749 8.372983 28 C 12.909457 12.179307 9.844646 8.843416 8.523548 29 C 11.984574 11.104844 8.841266 7.917961 7.532605 30 C 10.620211 9.802123 7.517147 6.550547 6.205268 31 C 14.306909 13.515003 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897948 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422071 34 H 5.199252 5.469879 4.173250 2.767723 2.221494 35 H 7.546482 6.960224 6.336213 5.359805 3.803001 36 H 5.990076 4.919443 2.755287 2.180298 2.208190 37 H 9.263033 9.314739 7.004033 5.731560 5.879563 38 H 11.217591 11.002629 8.605281 7.405456 7.369536 39 H 13.435919 13.014550 10.605640 9.483113 9.308614 40 H 12.417393 11.380495 9.210895 8.390244 7.932148 41 H 9.948692 8.986642 6.786954 5.913923 5.502109 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126237 4.172570 4.688771 4.610252 3.885672 23 C 4.788633 5.656902 6.389667 6.669601 6.161578 24 C 4.880499 5.632730 6.062407 6.221652 5.788343 25 C 6.132392 6.712382 6.954221 7.133687 6.846957 26 C 7.190472 7.746814 8.098726 8.398019 8.142819 27 C 8.396765 8.852444 9.070968 9.366380 9.200273 28 C 8.689668 9.057723 9.053329 9.246459 9.153794 29 C 7.843628 8.196854 8.050533 8.119719 8.027942 30 C 6.538151 6.990885 6.941509 6.986750 6.796229 31 C 10.051270 10.348506 10.260596 10.456188 10.431035 32 H 5.705340 6.392947 7.101164 6.700063 5.841424 33 H 5.500774 6.100521 5.994827 4.900400 3.901567 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377972 3.701233 2.720762 37 H 5.620433 6.437496 7.258116 7.640159 7.172854 38 H 7.230393 7.850394 8.385032 8.760484 8.453182 39 H 9.249861 9.700222 9.989674 10.349491 10.190807 40 H 8.343169 8.616532 8.292717 8.270803 8.245834 41 H 5.999398 6.438349 6.245425 6.145738 5.942101 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349120 9.047512 9.483569 10.918475 33 H 5.014567 6.460580 8.787329 8.611688 9.788204 34 H 2.965313 3.098461 4.346628 4.736676 6.078038 35 H 4.883921 5.320165 6.782434 6.368731 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480615 6.206921 7.346848 43 H 3.051763 4.063338 6.029626 6.067313 7.332104 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931775 13.254688 13.654241 12.787013 11.411517 33 H 11.074260 12.194205 12.177217 11.026463 9.779203 34 H 6.994315 8.272522 8.735484 8.028419 6.704157 35 H 8.162343 9.020995 8.932673 7.958608 6.975282 36 H 6.258311 7.315364 7.290566 6.190840 4.903157 37 H 2.915106 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624799 9.730516 9.738337 8.632254 7.368996 43 H 8.453544 9.654828 9.879113 8.944865 7.635927 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127840 5.620326 6.061153 0.000000 35 H 10.054865 8.139804 6.990117 4.186910 0.000000 36 H 8.604309 6.918888 4.896920 3.974029 5.129431 37 H 6.632312 9.730601 9.760254 5.052151 7.595451 38 H 4.580447 11.775511 11.294081 6.874569 8.503427 39 H 2.671844 14.059702 13.176101 9.046148 9.917111 40 H 2.673134 13.268595 11.201497 8.646719 8.143413 41 H 4.596565 10.791821 8.889465 6.311231 6.326770 42 H 11.039588 5.196828 2.577238 4.782186 6.219361 43 H 11.231956 4.791812 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500088 6.336046 4.949236 4.294402 0.000000 41 H 4.083760 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875012 10.707079 8.879325 43 H 3.185550 6.905732 8.517508 10.538150 9.360324 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982824 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989183899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000047 0.000037 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2400 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2642 2482. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000770 0.000000140 -0.000000311 2 9 0.000000492 0.000001559 -0.000000220 3 9 0.000001205 -0.000000254 0.000000257 4 8 -0.000000505 -0.000000031 -0.000000031 5 1 -0.000000457 -0.000000207 -0.000000277 6 7 0.000000352 -0.000000668 0.000000290 7 7 -0.000000172 -0.000000309 0.000000033 8 7 0.000000149 -0.000000669 0.000000609 9 7 -0.000000162 -0.000000097 -0.000000042 10 7 -0.000000202 0.000000135 0.000000213 11 6 0.000000088 -0.000000199 -0.000000128 12 6 0.000000511 -0.000000702 0.000000087 13 6 0.000000080 -0.000000668 0.000000167 14 6 -0.000000113 -0.000000340 0.000000179 15 6 0.000000429 0.000000106 0.000000198 16 6 0.000000272 0.000000547 -0.000000098 17 6 0.000000359 0.000000995 -0.000000168 18 6 0.000001095 0.000001135 0.000000036 19 6 0.000000884 0.000000408 0.000000244 20 6 0.000000781 0.000000118 0.000000342 21 6 0.000000076 -0.000000172 -0.000000081 22 6 -0.000000306 -0.000000056 -0.000000011 23 6 -0.000000971 0.000000152 -0.000000304 24 6 -0.000000451 0.000000057 -0.000000172 25 6 -0.000000475 -0.000000033 -0.000000147 26 6 -0.000000786 0.000000162 -0.000000214 27 6 -0.000000723 0.000000058 -0.000000368 28 6 -0.000000248 0.000000122 -0.000000102 29 6 0.000000115 -0.000000170 -0.000000028 30 6 0.000000005 0.000000027 0.000000067 31 6 -0.000000134 -0.000000119 -0.000000259 32 1 -0.000000190 -0.000000148 0.000000013 33 1 0.000000890 -0.000000791 0.000000488 34 1 -0.000000198 0.000000723 -0.000000224 35 1 0.000001242 0.000001146 0.000000036 36 1 0.000000302 -0.000000542 0.000000231 37 1 -0.000001236 0.000000333 -0.000000429 38 1 -0.000001149 0.000000318 -0.000000421 39 1 -0.000001025 0.000000273 -0.000000356 40 1 0.000000447 -0.000000228 0.000000195 41 1 0.000000297 -0.000000246 0.000000162 42 1 0.000000450 -0.000000868 0.000000351 43 1 -0.000000250 -0.000000999 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001559 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000051 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities 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= -1.14D-11 DEPred=-1.52D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.61971338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48438 0.51562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 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0.00352 D91 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D105 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000022 0.000004 NO Predicted change in Energy=-1.246565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683756 5.295344 7.292383 2 9 0 -1.137260 7.903301 3.757345 3 9 0 3.818457 9.714437 3.897120 4 8 0 3.133859 5.686785 4.876760 5 1 0 3.390442 5.429203 3.965273 6 7 0 5.357703 7.367966 0.980741 7 7 0 4.538672 5.974596 2.543785 8 7 0 5.011177 7.105343 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404183 9.354716 15.459117 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489160 7.921422 2.171406 13 6 0 4.924871 7.275091 4.562738 14 6 0 3.516370 7.001178 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531616 4.539911 17 6 0 0.076979 8.365163 4.097100 18 6 0 0.271861 9.797752 4.214311 19 6 0 1.548581 10.216226 4.189080 20 6 0 2.585779 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263964 6.939205 7.351955 23 6 0 1.049627 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268674 6.512002 11.616534 27 6 0 -0.078737 7.037709 12.848050 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910787 9.151744 12.213435 30 6 0 1.253403 8.616116 10.983746 31 6 0 -0.115861 8.912709 14.429319 32 1 0 4.496758 5.456336 0.509056 33 1 0 5.909636 8.892030 2.388623 34 1 0 0.829907 6.474754 4.644886 35 1 0 -0.578236 10.415032 4.498068 36 1 0 3.615489 8.436268 6.690834 37 1 0 0.527472 4.685066 9.359730 38 1 0 0.014801 5.481105 11.398226 39 1 0 -0.596992 6.426364 13.577640 40 1 0 1.158791 10.179897 12.450646 41 1 0 1.771625 9.219643 10.249414 42 1 0 5.255224 8.280352 4.805181 43 1 0 5.586399 6.550794 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083830 4.047279 4.790701 4.066491 7 N 5.582214 6.116276 4.041861 2.738450 1.906965 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673808 5.372878 4.200644 5.166707 10 N 9.355936 11.814206 12.314215 11.745541 12.724673 11 C 6.831497 6.636554 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402089 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213672 6.692865 4.943295 5.918780 25 C 3.990885 7.240329 7.745844 6.397005 7.375183 26 C 4.709671 8.104271 9.079973 7.369859 8.334248 27 C 6.083392 9.192967 10.122853 8.699841 9.670896 28 C 6.771022 9.507785 10.014758 9.167003 10.146344 29 C 6.299686 8.789684 8.827925 8.412775 9.382866 30 C 4.983863 7.644883 7.616173 7.029394 7.998895 31 C 8.201207 10.768155 11.271595 10.593330 11.572607 32 H 7.345232 6.948466 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152277 38 H 4.435974 8.097984 9.415705 7.231898 8.163727 39 H 6.781259 9.945422 11.136431 9.495869 10.454260 40 H 7.123350 9.275140 8.969576 9.025115 9.977521 41 H 4.914456 7.234730 6.692234 6.572837 7.515214 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884059 12.306694 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603205 4.324033 4.244566 4.046864 11.163279 17 C 6.212258 5.294744 5.184989 4.846558 11.415172 18 C 6.498125 5.967651 5.559059 5.113902 11.273818 19 C 5.737197 5.444177 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566401 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041737 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884083 9.434171 8.843583 2.833514 4.829292 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892768 4.291820 4.494393 4.141984 11.258986 35 H 7.542650 7.051202 6.639948 5.535670 11.013591 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955404 9.802875 4.102064 5.627721 39 H 13.965202 12.178879 11.884069 5.842889 3.486026 40 H 12.533816 11.280694 10.550627 4.846734 3.489227 41 H 10.109252 8.807021 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111544 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761676 4.990705 3.821323 2.454547 18 C 6.479623 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749232 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486372 7.339917 7.198780 27 C 12.588241 12.073656 9.681882 8.584750 8.372978 28 C 12.909456 12.179308 9.844643 8.843416 8.523550 29 C 11.984573 11.104842 8.841258 7.917959 7.532614 30 C 10.620210 9.802121 7.517138 6.550545 6.205277 31 C 14.306909 13.515004 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049553 4.422072 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546484 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002634 8.605293 7.405459 7.369524 39 H 13.435918 13.014554 10.605647 9.483115 9.308605 40 H 12.417392 11.380492 9.210882 8.390241 7.932162 41 H 9.948691 8.986638 6.786938 5.913919 5.502126 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788632 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846958 26 C 7.190459 7.746795 8.098708 8.398006 8.142812 27 C 8.396755 8.852429 9.070954 9.366371 9.200268 28 C 8.689672 9.057728 9.053336 9.246464 9.153798 29 C 7.843645 8.196879 8.050561 8.119739 8.027955 30 C 6.538169 6.990911 6.941537 6.986771 6.796242 31 C 10.051274 10.348513 10.260604 10.456195 10.431040 32 H 5.705340 6.392948 7.101167 6.700065 5.841425 33 H 5.500775 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640158 7.172854 38 H 7.230366 7.850356 8.384996 8.760458 8.453168 39 H 9.249844 9.700196 9.989649 10.349473 10.190798 40 H 8.343195 8.616572 8.292761 8.270836 8.245854 41 H 5.999430 6.438395 6.245476 6.145777 5.942124 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883921 5.320164 6.782431 6.368731 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719955 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177218 11.026462 9.779201 34 H 6.994302 8.272512 8.735487 8.028434 6.704173 35 H 8.162320 9.020977 8.932681 7.958642 6.975316 36 H 6.258314 7.315367 7.290565 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624806 9.730522 9.738335 8.632246 7.368988 43 H 8.453553 9.654834 9.879108 8.944849 7.635910 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127844 5.620325 6.061154 0.000000 35 H 10.054875 8.139806 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294088 6.874543 8.503383 39 H 2.671844 14.059699 13.176107 9.046131 9.917079 40 H 2.673134 13.268596 11.201493 8.646742 8.143467 41 H 4.596565 10.791822 8.889460 6.311259 6.326831 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875024 10.707088 8.879312 43 H 3.185548 6.905731 8.517528 10.538163 9.360300 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988440406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000024 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2585 1368. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 0.000000132 -0.000000284 2 9 0.000000393 0.000001492 -0.000000256 3 9 0.000000944 -0.000000287 0.000000393 4 8 -0.000000486 -0.000000141 -0.000000120 5 1 -0.000000502 -0.000000107 -0.000000100 6 7 0.000000457 -0.000000463 0.000000293 7 7 -0.000000192 -0.000000397 0.000000045 8 7 0.000000178 -0.000000570 0.000000162 9 7 -0.000000148 -0.000000099 -0.000000011 10 7 -0.000000123 -0.000000006 -0.000000072 11 6 -0.000000005 -0.000000339 0.000000085 12 6 0.000000527 -0.000000681 0.000000323 13 6 0.000000111 -0.000000720 0.000000209 14 6 -0.000000050 -0.000000317 0.000000025 15 6 0.000000338 0.000000204 0.000000036 16 6 0.000000173 0.000000654 -0.000000105 17 6 0.000000511 0.000000991 -0.000000091 18 6 0.000001001 0.000000929 0.000000052 19 6 0.000001264 0.000000469 0.000000237 20 6 0.000000879 0.000000153 0.000000190 21 6 0.000000060 -0.000000224 0.000000101 22 6 -0.000000272 -0.000000106 -0.000000050 23 6 -0.000000907 0.000000194 -0.000000321 24 6 -0.000000513 0.000000032 -0.000000155 25 6 -0.000000426 0.000000044 -0.000000149 26 6 -0.000000788 0.000000175 -0.000000283 27 6 -0.000000715 0.000000162 -0.000000247 28 6 -0.000000277 0.000000005 -0.000000098 29 6 0.000000086 -0.000000109 0.000000043 30 6 0.000000002 -0.000000116 0.000000017 31 6 -0.000000210 0.000000042 -0.000000001 32 1 -0.000000189 -0.000000152 -0.000000023 33 1 0.000000844 -0.000000867 0.000000459 34 1 -0.000000193 0.000000695 -0.000000232 35 1 0.000001179 0.000001234 0.000000064 36 1 0.000000324 -0.000000479 0.000000222 37 1 -0.000001235 0.000000321 -0.000000449 38 1 -0.000001126 0.000000277 -0.000000405 39 1 -0.000000984 0.000000269 -0.000000359 40 1 0.000000415 -0.000000215 0.000000182 41 1 0.000000270 -0.000000206 0.000000133 42 1 0.000000426 -0.000000863 0.000000345 43 1 -0.000000201 -0.000001011 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000014 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.36D-11 DEPred=-1.25D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.22126196D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 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2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 -0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 -0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 -0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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 0.000021 0.000004 NO Predicted change in Energy=-3.385778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295344 7.292381 2 9 0 -1.137256 7.903322 3.757348 3 9 0 3.818470 9.714434 3.897126 4 8 0 3.133852 5.686783 4.876757 5 1 0 3.390433 5.429202 3.965269 6 7 0 5.357702 7.367963 0.980740 7 7 0 4.538664 5.974593 2.543781 8 7 0 5.011176 7.105336 3.122088 9 7 0 2.005104 7.550181 8.468287 10 7 0 -0.404193 9.354717 15.459113 11 6 0 4.766599 6.183695 1.261110 12 6 0 5.489162 7.921415 2.171407 13 6 0 4.924871 7.275082 4.562738 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372906 8.051390 4.906473 16 6 0 1.033188 7.531625 4.539912 17 6 0 0.076984 8.365178 4.097104 18 6 0 0.271874 9.797765 4.214317 19 6 0 1.548595 10.216233 4.189086 20 6 0 2.585790 9.405066 4.366256 21 6 0 3.014542 7.630047 6.283713 22 6 0 2.263963 6.939202 7.351955 23 6 0 1.049623 5.495460 8.874052 24 6 0 1.314164 6.747655 9.348832 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268707 6.511989 11.616548 27 6 0 -0.078707 7.037697 12.848063 28 6 0 0.241582 8.363919 13.153331 29 6 0 0.910750 9.151755 12.213419 30 6 0 1.253368 8.616126 10.983731 31 6 0 -0.115869 8.912710 14.429315 32 1 0 4.496747 5.456340 0.509050 33 1 0 5.909643 8.892021 2.388626 34 1 0 0.829904 6.474764 4.644886 35 1 0 -0.578221 10.415049 4.498074 36 1 0 3.615496 8.436261 6.690836 37 1 0 0.527463 4.685068 9.359727 38 1 0 0.014864 5.481082 11.398253 39 1 0 -0.596935 6.426343 13.577664 40 1 0 1.158726 10.179917 12.450619 41 1 0 1.771565 9.219662 10.249389 42 1 0 5.255230 8.280339 4.805183 43 1 0 5.586396 6.550779 5.045165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220737 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591474 7.083830 4.047279 4.790701 4.066492 7 N 5.582214 6.116275 4.041860 2.738451 1.906965 8 N 5.633753 6.232460 2.971637 2.935217 2.479352 9 N 2.563262 5.673807 5.372876 4.200644 5.166706 10 N 9.355936 11.814196 12.314212 11.745542 12.724673 11 C 6.831498 6.636553 4.507067 3.998211 3.126591 12 C 6.899405 6.813587 2.997372 4.226108 3.719373 13 C 4.677091 6.147579 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965990 16 C 3.605589 2.336963 3.596613 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138369 4.429026 18 C 5.633798 2.404867 3.561727 5.052714 5.373247 19 C 5.819266 3.570680 2.342941 4.847870 5.134016 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041728 4.696195 2.907209 3.875393 23 C 1.715764 6.063076 7.087739 4.512093 5.438743 24 C 2.544561 6.213671 6.692863 4.943295 5.918780 25 C 3.990885 7.240327 7.745842 6.397005 7.375183 26 C 4.709670 8.104293 9.079975 7.369858 8.334247 27 C 6.083392 9.192983 10.122854 8.699840 9.670895 28 C 6.771022 9.507777 10.014756 9.167003 10.146344 29 C 6.299686 8.789655 8.827919 8.412776 9.382867 30 C 4.983863 7.644853 7.616167 7.029396 7.998896 31 C 8.201207 10.768146 11.271592 10.593330 11.572607 32 H 7.345233 6.948465 5.483657 4.581206 3.629066 33 H 7.405475 7.246359 2.706463 4.916234 4.563259 34 H 3.021477 2.588092 4.470585 2.445987 2.848050 35 H 6.255881 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610528 3.078919 3.329037 4.064698 37 H 2.446090 6.671964 8.121900 5.281450 6.152276 38 H 4.435974 8.098028 9.415710 7.231895 8.163725 39 H 6.781258 9.945452 11.136433 9.495867 10.454259 40 H 7.123350 9.275094 8.969567 9.025118 9.977523 41 H 4.914456 7.234679 6.692224 6.572840 7.515216 42 H 5.277482 6.488758 2.223842 3.351403 3.508833 43 H 4.675119 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306697 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978700 3.819150 3.322576 3.615661 10.989501 16 C 5.603205 4.324032 4.244565 4.046862 11.163273 17 C 6.212257 5.294742 5.184988 4.846557 11.415164 18 C 6.498123 5.967649 5.559058 5.113901 11.273810 19 C 5.737195 5.444176 4.775523 5.062390 11.470357 20 C 4.826489 4.347790 3.566400 4.539213 11.488864 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821631 10.041735 9.746739 3.742254 4.826925 27 C 13.057449 11.341452 10.977525 4.877228 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211894 10.805462 10.181041 4.217661 3.507820 30 C 10.884084 9.434173 8.843587 2.833515 4.829292 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208668 33 H 2.146982 3.227234 2.130130 7.349029 14.522955 34 H 5.892768 4.291820 4.494393 4.141982 11.258980 35 H 7.542648 7.051200 6.639946 5.535669 11.013581 36 H 6.064794 4.910205 4.056506 2.556918 9.689383 37 H 10.036760 8.013098 8.054161 3.344691 7.737966 38 H 11.858786 9.955400 9.802868 4.102064 5.627721 39 H 13.965201 12.178877 11.884065 5.842889 3.486026 40 H 12.533818 11.280699 10.550635 4.846734 3.489227 41 H 10.109253 8.807026 8.109492 2.452352 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152064 2.772481 2.082459 5.053931 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898662 5.761675 4.990705 3.821323 2.454547 18 C 6.479621 5.908830 5.304311 4.364641 2.818376 19 C 5.932112 4.986510 4.493242 3.867052 2.425010 20 C 4.977458 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018479 4.834574 4.749232 25 C 10.215347 9.658317 7.290814 6.184999 5.984879 26 C 11.294862 10.883489 8.486367 7.339915 7.198786 27 C 12.588241 12.073654 9.681878 8.584749 8.372982 28 C 12.909457 12.179308 9.844646 8.843416 8.523548 29 C 11.984574 11.104845 8.841266 7.917961 7.532606 30 C 10.620211 9.802124 7.517147 6.550547 6.205268 31 C 14.306909 13.515005 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199253 5.469880 4.173250 2.767723 2.221494 35 H 7.546482 6.960224 6.336213 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263032 9.314738 7.004033 5.731560 5.879563 38 H 11.217590 11.002629 8.605282 7.405456 7.369535 39 H 13.435918 13.014550 10.605640 9.483113 9.308613 40 H 12.417393 11.380496 9.210895 8.390244 7.932149 41 H 9.948693 8.986643 6.786953 5.913923 5.502110 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610252 3.885673 23 C 4.788633 5.656902 6.389668 6.669601 6.161578 24 C 4.880498 5.632729 6.062407 6.221653 5.788344 25 C 6.132392 6.712382 6.954222 7.133688 6.846957 26 C 7.190470 7.746813 8.098726 8.398019 8.142819 27 C 8.396764 8.852442 9.070968 9.366381 9.200273 28 C 8.689668 9.057723 9.053331 9.246460 9.153795 29 C 7.843629 8.196855 8.050535 8.119721 8.027944 30 C 6.538152 6.990886 6.941511 6.986752 6.796231 31 C 10.051269 10.348506 10.260597 10.456190 10.431037 32 H 5.705339 6.392947 7.101164 6.700063 5.841424 33 H 5.500775 6.100522 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377973 3.701234 2.720763 37 H 5.620432 6.437495 7.258116 7.640159 7.172854 38 H 7.230390 7.850392 8.385031 8.760484 8.453182 39 H 9.249860 9.700220 9.989674 10.349491 10.190808 40 H 8.343170 8.616534 8.292720 8.270806 8.245837 41 H 5.999399 6.438351 6.245428 6.145741 5.942103 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014568 6.460581 8.787330 8.611689 9.788205 34 H 2.965312 3.098460 4.346626 4.736675 6.078036 35 H 4.883921 5.320165 6.782434 6.368732 7.078867 36 H 1.084839 2.122475 4.471962 3.900315 4.928370 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480615 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787013 11.411516 33 H 11.074261 12.194206 12.177219 11.026465 9.779204 34 H 6.994313 8.272520 8.735483 8.028419 6.704157 35 H 8.162342 9.020994 8.932674 7.958611 6.975284 36 H 6.258311 7.315365 7.290566 6.190840 4.903157 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624800 9.730517 9.738337 8.632255 7.368996 43 H 8.453543 9.654828 9.879112 8.944864 7.635925 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127839 5.620326 6.061154 0.000000 35 H 10.054866 8.139804 6.990119 4.186910 0.000000 36 H 8.604310 6.918888 4.896921 3.974029 5.129431 37 H 6.632312 9.730599 9.760254 5.052149 7.595452 38 H 4.580447 11.775509 11.294082 6.874567 8.503426 39 H 2.671845 14.059700 13.176103 9.046145 9.917110 40 H 2.673134 13.268595 11.201499 8.646719 8.143417 41 H 4.596565 10.791821 8.889467 6.311232 6.326774 42 H 11.039588 5.196828 2.577238 4.782186 6.219360 43 H 11.231955 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247662 0.000000 39 H 8.319419 4.699713 2.453090 0.000000 40 H 6.500088 6.336045 4.949236 4.294403 0.000000 41 H 4.083760 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875012 10.707080 8.879325 43 H 3.185549 6.905731 8.517508 10.538150 9.360323 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982823 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186516 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989442175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000023 0.000018 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2866 1862. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000791 0.000000120 -0.000000308 2 9 0.000000471 0.000001528 -0.000000229 3 9 0.000001278 -0.000000198 0.000000261 4 8 -0.000000509 -0.000000046 -0.000000027 5 1 -0.000000458 -0.000000188 -0.000000258 6 7 0.000000369 -0.000000630 0.000000275 7 7 -0.000000175 -0.000000380 0.000000004 8 7 0.000000131 -0.000000694 0.000000423 9 7 -0.000000164 -0.000000166 -0.000000057 10 7 -0.000000130 0.000000026 -0.000000017 11 6 0.000000070 -0.000000222 0.000000013 12 6 0.000000545 -0.000000636 0.000000139 13 6 0.000000052 -0.000000728 0.000000204 14 6 -0.000000062 -0.000000264 0.000000164 15 6 0.000000379 -0.000000048 0.000000197 16 6 0.000000191 0.000000600 -0.000000128 17 6 0.000000466 0.000001113 -0.000000160 18 6 0.000001057 0.000001013 0.000000105 19 6 0.000000797 0.000000515 0.000000212 20 6 0.000000767 0.000000074 0.000000320 21 6 0.000000075 -0.000000237 -0.000000017 22 6 -0.000000294 -0.000000002 -0.000000015 23 6 -0.000000941 0.000000163 -0.000000285 24 6 -0.000000477 0.000000124 -0.000000172 25 6 -0.000000466 -0.000000005 -0.000000124 26 6 -0.000000799 0.000000197 -0.000000330 27 6 -0.000000799 -0.000000084 -0.000000402 28 6 -0.000000219 0.000000038 -0.000000209 29 6 0.000000247 -0.000000059 -0.000000128 30 6 0.000000043 -0.000000107 0.000000027 31 6 -0.000000284 0.000000120 0.000000247 32 1 -0.000000184 -0.000000149 0.000000008 33 1 0.000000885 -0.000000779 0.000000486 34 1 -0.000000188 0.000000727 -0.000000224 35 1 0.000001284 0.000001144 0.000000016 36 1 0.000000305 -0.000000512 0.000000214 37 1 -0.000001234 0.000000316 -0.000000434 38 1 -0.000001190 0.000000332 -0.000000420 39 1 -0.000001075 0.000000285 -0.000000332 40 1 0.000000478 -0.000000212 0.000000241 41 1 0.000000321 -0.000000245 0.000000185 42 1 0.000000449 -0.000000848 0.000000345 43 1 -0.000000222 -0.000000999 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001528 RMS 0.000000492 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 0.000000085 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities 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= 5.91D-12 DEPred=-3.39D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.66813071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11833 0.88167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 -0.00000 2.05643 R31 2.51067 0.00000 -0.00000 -0.00000 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-0.00000 0.00353 D91 0.00131 0.00000 -0.00000 -0.00000 -0.00000 0.00131 D92 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00092 D98 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D105 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.191311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683755 5.295345 7.292382 2 9 0 -1.137259 7.903304 3.757346 3 9 0 3.818459 9.714437 3.897120 4 8 0 3.133858 5.686785 4.876760 5 1 0 3.390442 5.429203 3.965272 6 7 0 5.357703 7.367965 0.980741 7 7 0 4.538672 5.974595 2.543785 8 7 0 5.011177 7.105342 3.122089 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404184 9.354716 15.459117 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489160 7.921421 2.171406 13 6 0 4.924871 7.275090 4.562738 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531617 4.539911 17 6 0 0.076979 8.365165 4.097101 18 6 0 0.271862 9.797754 4.214312 19 6 0 1.548582 10.216226 4.189081 20 6 0 2.585780 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268678 6.512001 11.616536 27 6 0 -0.078734 7.037707 12.848052 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910783 9.151745 12.213433 30 6 0 1.253399 8.616117 10.983745 31 6 0 -0.115862 8.912708 14.429318 32 1 0 4.496758 5.456336 0.509055 33 1 0 5.909636 8.892029 2.388623 34 1 0 0.829907 6.474755 4.644886 35 1 0 -0.578235 10.415034 4.498068 36 1 0 3.615490 8.436267 6.690834 37 1 0 0.527470 4.685067 9.359730 38 1 0 0.014808 5.481103 11.398229 39 1 0 -0.596985 6.426362 13.577642 40 1 0 1.158783 10.179899 12.450643 41 1 0 1.771618 9.219646 10.249411 42 1 0 5.255225 8.280350 4.805181 43 1 0 5.586398 6.550792 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307096 0.981322 0.000000 6 N 7.591473 7.083831 4.047279 4.790701 4.066491 7 N 5.582214 6.116277 4.041861 2.738450 1.906965 8 N 5.633753 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673808 5.372878 4.200644 5.166707 10 N 9.355936 11.814205 12.314215 11.745542 12.724673 11 C 6.831497 6.636555 4.507067 3.998210 3.126590 12 C 6.899405 6.813587 2.997372 4.226107 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429028 18 C 5.633795 2.404866 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438744 24 C 2.544561 6.213671 6.692865 4.943295 5.918780 25 C 3.990885 7.240329 7.745844 6.397005 7.375183 26 C 4.709671 8.104274 9.079974 7.369859 8.334248 27 C 6.083392 9.192968 10.122854 8.699841 9.670896 28 C 6.771022 9.507784 10.014758 9.167003 10.146344 29 C 6.299686 8.789681 8.827925 8.412775 9.382866 30 C 4.983863 7.644880 7.616173 7.029394 7.998895 31 C 8.201207 10.768154 11.271595 10.593330 11.572607 32 H 7.345232 6.948467 5.483657 4.581205 3.629064 33 H 7.405476 7.246359 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152277 38 H 4.435974 8.097988 9.415706 7.231898 8.163727 39 H 6.781259 9.945425 11.136431 9.495869 10.454260 40 H 7.123350 9.275134 8.969576 9.025115 9.977521 41 H 4.914456 7.234724 6.692233 6.572837 7.515215 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603205 4.324033 4.244566 4.046863 11.163279 17 C 6.212258 5.294744 5.184989 4.846558 11.415172 18 C 6.498125 5.967652 5.559059 5.113902 11.273818 19 C 5.737197 5.444177 4.775525 5.062391 11.470363 20 C 4.826490 4.347791 3.566400 4.539214 11.488868 21 C 5.803499 4.364696 3.775942 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647102 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746742 3.742255 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506010 28 C 13.241546 11.693430 11.178499 5.071668 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884083 9.434171 8.843583 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208668 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892768 4.291820 4.494393 4.141983 11.258986 35 H 7.542650 7.051202 6.639948 5.535670 11.013590 36 H 6.064795 4.910205 4.056506 2.556918 9.689381 37 H 10.036759 8.013097 8.054161 3.344692 7.737967 38 H 11.858787 9.955404 9.802874 4.102064 5.627721 39 H 13.965202 12.178879 11.884069 5.842889 3.486026 40 H 12.533816 11.280695 10.550628 4.846734 3.489227 41 H 10.109252 8.807021 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761676 4.990705 3.821323 2.454547 18 C 6.479624 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977460 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486371 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584750 8.372978 28 C 12.909456 12.179308 9.844644 8.843416 8.523550 29 C 11.984574 11.104843 8.841259 7.917959 7.532613 30 C 10.620210 9.802122 7.517139 6.550545 6.205276 31 C 14.306909 13.515004 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049552 4.422072 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546485 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879562 38 H 11.217591 11.002634 8.605292 7.405458 7.369525 39 H 13.435918 13.014553 10.605646 9.483115 9.308606 40 H 12.417392 11.380492 9.210883 8.390241 7.932160 41 H 9.948691 8.986639 6.786940 5.913920 5.502125 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669599 6.161578 24 C 4.880498 5.632729 6.062407 6.221652 5.788344 25 C 6.132393 6.712384 6.954223 7.133689 6.846959 26 C 7.190460 7.746797 8.098710 8.398008 8.142813 27 C 8.396757 8.852431 9.070956 9.366372 9.200269 28 C 8.689672 9.057728 9.053336 9.246464 9.153798 29 C 7.843643 8.196877 8.050558 8.119738 8.027954 30 C 6.538167 6.990909 6.941534 6.986769 6.796241 31 C 10.051274 10.348513 10.260604 10.456194 10.431040 32 H 5.705341 6.392949 7.101167 6.700066 5.841425 33 H 5.500775 6.100522 5.994829 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620432 6.437494 7.258115 7.640158 7.172854 38 H 7.230369 7.850360 8.385000 8.760461 8.453170 39 H 9.249846 9.700199 9.989652 10.349475 10.190799 40 H 8.343193 8.616567 8.292757 8.270833 8.245852 41 H 5.999427 6.438390 6.245470 6.145773 5.942122 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788205 34 H 2.965312 3.098460 4.346625 4.736675 6.078038 35 H 4.883920 5.320164 6.782431 6.368731 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029626 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177218 11.026462 9.779202 34 H 6.994303 8.272513 8.735487 8.028432 6.704171 35 H 8.162322 9.020979 8.932680 7.958638 6.975312 36 H 6.258314 7.315366 7.290565 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738335 8.632247 7.368989 43 H 8.453551 9.654833 9.879108 8.944851 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127844 5.620326 6.061154 0.000000 35 H 10.054874 8.139807 6.990120 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129431 37 H 6.632312 9.730598 9.760254 5.052149 7.595450 38 H 4.580447 11.775508 11.294088 6.874546 8.503387 39 H 2.671845 14.059699 13.176107 9.046132 9.917082 40 H 2.673134 13.268596 11.201494 8.646739 8.143462 41 H 4.596565 10.791822 8.889461 6.311256 6.326824 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622498 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500082 6.336046 4.949236 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875023 10.707087 8.879313 43 H 3.185548 6.905731 8.517525 10.538161 9.360302 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988535774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000020 -0.000016 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1167 228. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000847 0.000000120 -0.000000272 2 9 0.000000367 0.000001488 -0.000000262 3 9 0.000000916 -0.000000296 0.000000401 4 8 -0.000000485 -0.000000146 -0.000000122 5 1 -0.000000508 -0.000000121 -0.000000106 6 7 0.000000446 -0.000000490 0.000000259 7 7 -0.000000182 -0.000000367 0.000000056 8 7 0.000000175 -0.000000576 0.000000188 9 7 -0.000000155 -0.000000090 0.000000022 10 7 -0.000000128 0.000000003 -0.000000054 11 6 -0.000000003 -0.000000338 0.000000057 12 6 0.000000524 -0.000000690 0.000000363 13 6 0.000000112 -0.000000713 0.000000198 14 6 -0.000000052 -0.000000296 0.000000035 15 6 0.000000337 0.000000228 0.000000043 16 6 0.000000224 0.000000625 -0.000000081 17 6 0.000000497 0.000000980 -0.000000101 18 6 0.000001023 0.000000981 0.000000045 19 6 0.000001258 0.000000445 0.000000235 20 6 0.000000899 0.000000150 0.000000186 21 6 0.000000077 -0.000000209 0.000000084 22 6 -0.000000271 -0.000000105 -0.000000079 23 6 -0.000000904 0.000000204 -0.000000311 24 6 -0.000000519 0.000000014 -0.000000164 25 6 -0.000000434 0.000000031 -0.000000140 26 6 -0.000000774 0.000000177 -0.000000287 27 6 -0.000000712 0.000000123 -0.000000266 28 6 -0.000000269 0.000000007 -0.000000120 29 6 0.000000092 -0.000000089 0.000000022 30 6 -0.000000007 -0.000000116 0.000000017 31 6 -0.000000214 0.000000047 0.000000015 32 1 -0.000000188 -0.000000150 -0.000000020 33 1 0.000000851 -0.000000854 0.000000459 34 1 -0.000000197 0.000000700 -0.000000236 35 1 0.000001171 0.000001235 0.000000067 36 1 0.000000316 -0.000000492 0.000000219 37 1 -0.000001229 0.000000327 -0.000000454 38 1 -0.000001123 0.000000287 -0.000000400 39 1 -0.000000986 0.000000270 -0.000000350 40 1 0.000000412 -0.000000215 0.000000186 41 1 0.000000269 -0.000000205 0.000000135 42 1 0.000000423 -0.000000878 0.000000341 43 1 -0.000000204 -0.000001007 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000020 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.09D-11 DEPred=-4.19D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-7.46662237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83563 0.16437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00002 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000003 0.000004 YES Predicted change in Energy=-1.491658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292382 2 9 0 -1.137259 7.903307 3.757347 3 9 0 3.818460 9.714436 3.897120 4 8 0 3.133857 5.686785 4.876759 5 1 0 3.390440 5.429203 3.965272 6 7 0 5.357703 7.367964 0.980741 7 7 0 4.538670 5.974595 2.543784 8 7 0 5.011177 7.105341 3.122089 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404185 9.354715 15.459117 11 6 0 4.766605 6.183695 1.261112 12 6 0 5.489161 7.921420 2.171406 13 6 0 4.924871 7.275089 4.562738 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372903 8.051390 4.906472 16 6 0 1.033187 7.531619 4.539911 17 6 0 0.076980 8.365167 4.097101 18 6 0 0.271864 9.797756 4.214312 19 6 0 1.548585 10.216227 4.189081 20 6 0 2.585782 9.405064 4.366252 21 6 0 3.014539 7.630050 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268683 6.511999 11.616538 27 6 0 -0.078729 7.037705 12.848054 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910778 9.151746 12.213431 30 6 0 1.253393 8.616119 10.983742 31 6 0 -0.115863 8.912708 14.429318 32 1 0 4.496756 5.456336 0.509055 33 1 0 5.909638 8.892027 2.388624 34 1 0 0.829906 6.474757 4.644886 35 1 0 -0.578232 10.415037 4.498069 36 1 0 3.615491 8.436266 6.690834 37 1 0 0.527470 4.685067 9.359729 38 1 0 0.014818 5.481099 11.398233 39 1 0 -0.596977 6.426358 13.577646 40 1 0 1.158774 10.179902 12.450640 41 1 0 1.771609 9.219648 10.249408 42 1 0 5.255225 8.280349 4.805181 43 1 0 5.586398 6.550790 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220734 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591473 7.083831 4.047278 4.790701 4.066491 7 N 5.582214 6.116277 4.041860 2.738450 1.906965 8 N 5.633753 6.232461 2.971637 2.935217 2.479352 9 N 2.563262 5.673808 5.372879 4.200644 5.166707 10 N 9.355936 11.814204 12.314216 11.745542 12.724673 11 C 6.831497 6.636555 4.507066 3.998210 3.126590 12 C 6.899405 6.813588 2.997371 4.226108 3.719372 13 C 4.677091 6.147580 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210453 17 C 4.713317 1.342805 3.982361 4.138369 4.429027 18 C 5.633796 2.404867 3.561727 5.052714 5.373248 19 C 5.819265 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870410 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041728 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438743 24 C 2.544561 6.213671 6.692865 4.943295 5.918780 25 C 3.990885 7.240328 7.745845 6.397005 7.375183 26 C 4.709670 8.104277 9.079975 7.369859 8.334248 27 C 6.083391 9.192971 10.122855 8.699841 9.670896 28 C 6.771022 9.507783 10.014759 9.167003 10.146344 29 C 6.299686 8.789677 8.827925 8.412775 9.382866 30 C 4.983863 7.644875 7.616173 7.029394 7.998896 31 C 8.201207 10.768153 11.271596 10.593330 11.572607 32 H 7.345232 6.948467 5.483656 4.581205 3.629064 33 H 7.405476 7.246360 2.706463 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255879 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078921 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152276 38 H 4.435974 8.097995 9.415707 7.231897 8.163726 39 H 6.781258 9.945429 11.136433 9.495869 10.454260 40 H 7.123350 9.275128 8.969576 9.025116 9.977522 41 H 4.914456 7.234717 6.692233 6.572838 7.515215 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708912 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615662 10.989504 16 C 5.603206 4.324033 4.244566 4.046863 11.163278 17 C 6.212258 5.294744 5.184989 4.846558 11.415171 18 C 6.498125 5.967651 5.559059 5.113902 11.273817 19 C 5.737197 5.444177 4.775524 5.062391 11.470363 20 C 4.826490 4.347790 3.566400 4.539214 11.488868 21 C 5.803500 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041736 9.746741 3.742254 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506011 28 C 13.241547 11.693430 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181038 4.217660 3.507820 30 C 10.884084 9.434171 8.843584 2.833514 4.829293 31 C 14.601726 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522956 34 H 5.892769 4.291820 4.494393 4.141983 11.258984 35 H 7.542650 7.051202 6.639948 5.535670 11.013589 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013097 8.054161 3.344691 7.737967 38 H 11.858787 9.955403 9.802873 4.102064 5.627721 39 H 13.965201 12.178878 11.884068 5.842889 3.486026 40 H 12.533817 11.280695 10.550630 4.846734 3.489228 41 H 10.109253 8.807022 8.109486 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772482 2.082459 5.053929 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061370 3.900197 2.590412 1.483027 17 C 5.898664 5.761677 4.990705 3.821323 2.454547 18 C 6.479624 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977459 3.930415 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486370 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584750 8.372979 28 C 12.909457 12.179308 9.844644 8.843416 8.523550 29 C 11.984574 11.104844 8.841260 7.917960 7.532612 30 C 10.620211 9.802122 7.517141 6.550546 6.205275 31 C 14.306909 13.515005 11.200009 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546484 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004033 5.731559 5.879562 38 H 11.217590 11.002633 8.605290 7.405458 7.369527 39 H 13.435918 13.014553 10.605645 9.483115 9.308608 40 H 12.417392 11.380494 9.210886 8.390242 7.932159 41 H 9.948692 8.986640 6.786942 5.913921 5.502122 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389667 6.669600 6.161578 24 C 4.880498 5.632729 6.062407 6.221653 5.788344 25 C 6.132392 6.712383 6.954223 7.133689 6.846959 26 C 7.190461 7.746800 8.098713 8.398010 8.142814 27 C 8.396758 8.852433 9.070958 9.366374 9.200270 28 C 8.689671 9.057727 9.053336 9.246464 9.153798 29 C 7.843641 8.196873 8.050555 8.119736 8.027953 30 C 6.538164 6.990905 6.941531 6.986767 6.796240 31 C 10.051273 10.348512 10.260604 10.456195 10.431041 32 H 5.705341 6.392949 7.101167 6.700065 5.841425 33 H 5.500775 6.100523 5.994830 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437494 7.258115 7.640158 7.172855 38 H 7.230372 7.850366 8.385006 8.760466 8.453172 39 H 9.249848 9.700202 9.989656 10.349478 10.190801 40 H 8.343189 8.616562 8.292752 8.270830 8.245851 41 H 5.999422 6.438383 6.245464 6.145769 5.942119 42 H 4.296112 5.227122 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349118 9.047509 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098460 4.346625 4.736674 6.078037 35 H 4.883921 5.320165 6.782432 6.368732 7.078869 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063336 6.029625 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177219 11.026463 9.779203 34 H 6.994304 8.272514 8.735486 8.028429 6.704168 35 H 8.162327 9.020982 8.932680 7.958634 6.975308 36 H 6.258313 7.315366 7.290566 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730520 9.738336 8.632249 7.368990 43 H 8.453550 9.654832 9.879108 8.944853 7.635914 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127843 5.620326 6.061154 0.000000 35 H 10.054874 8.139807 6.990120 4.186910 0.000000 36 H 8.604309 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730597 9.760254 5.052148 7.595451 38 H 4.580447 11.775508 11.294087 6.874549 8.503395 39 H 2.671845 14.059699 13.176107 9.046134 9.917088 40 H 2.673134 13.268596 11.201495 8.646736 8.143455 41 H 4.596565 10.791822 8.889463 6.311251 6.326817 42 H 11.039587 5.196828 2.577238 4.782186 6.219360 43 H 11.231951 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500083 6.336046 4.949237 4.294403 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875021 10.707086 8.879316 43 H 3.185547 6.905731 8.517522 10.538159 9.360305 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982803 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988495971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1960 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000859 0.000000105 -0.000000256 2 9 0.000000351 0.000001484 -0.000000272 3 9 0.000000840 -0.000000315 0.000000437 4 8 -0.000000481 -0.000000161 -0.000000130 5 1 -0.000000507 -0.000000109 -0.000000085 6 7 0.000000447 -0.000000461 0.000000283 7 7 -0.000000160 -0.000000383 0.000000083 8 7 0.000000191 -0.000000533 0.000000139 9 7 -0.000000167 -0.000000067 0.000000061 10 7 -0.000000116 -0.000000002 -0.000000063 11 6 -0.000000001 -0.000000359 0.000000038 12 6 0.000000502 -0.000000690 0.000000401 13 6 0.000000122 -0.000000710 0.000000178 14 6 -0.000000064 -0.000000301 0.000000007 15 6 0.000000328 0.000000305 0.000000008 16 6 0.000000258 0.000000618 -0.000000062 17 6 0.000000483 0.000000916 -0.000000093 18 6 0.000001030 0.000001017 0.000000031 19 6 0.000001374 0.000000392 0.000000250 20 6 0.000000912 0.000000171 0.000000145 21 6 0.000000074 -0.000000191 0.000000093 22 6 -0.000000264 -0.000000132 -0.000000092 23 6 -0.000000893 0.000000221 -0.000000313 24 6 -0.000000535 -0.000000013 -0.000000168 25 6 -0.000000436 0.000000031 -0.000000146 26 6 -0.000000815 0.000000201 -0.000000317 27 6 -0.000000764 0.000000108 -0.000000294 28 6 -0.000000265 -0.000000003 -0.000000127 29 6 0.000000157 -0.000000089 0.000000023 30 6 0.000000037 -0.000000145 0.000000027 31 6 -0.000000233 0.000000067 0.000000060 32 1 -0.000000186 -0.000000157 -0.000000023 33 1 0.000000835 -0.000000875 0.000000449 34 1 -0.000000202 0.000000697 -0.000000241 35 1 0.000001133 0.000001254 0.000000080 36 1 0.000000316 -0.000000489 0.000000225 37 1 -0.000001221 0.000000337 -0.000000461 38 1 -0.000001168 0.000000305 -0.000000415 39 1 -0.000001029 0.000000287 -0.000000362 40 1 0.000000454 -0.000000223 0.000000210 41 1 0.000000309 -0.000000216 0.000000154 42 1 0.000000419 -0.000000884 0.000000341 43 1 -0.000000206 -0.000001009 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000486 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 0.000000052 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.86D-11 DEPred=-1.49D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.07934119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23393 0.76607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.850149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295345 7.292382 2 9 0 -1.137260 7.903305 3.757346 3 9 0 3.818459 9.714436 3.897118 4 8 0 3.133858 5.686785 4.876760 5 1 0 3.390441 5.429203 3.965273 6 7 0 5.357703 7.367965 0.980741 7 7 0 4.538672 5.974595 2.543785 8 7 0 5.011177 7.105342 3.122090 9 7 0 2.005103 7.550183 8.468287 10 7 0 -0.404184 9.354715 15.459118 11 6 0 4.766606 6.183695 1.261113 12 6 0 5.489161 7.921421 2.171406 13 6 0 4.924871 7.275090 4.562738 14 6 0 3.516369 7.001177 5.052423 15 6 0 2.372902 8.051389 4.906471 16 6 0 1.033186 7.531618 4.539911 17 6 0 0.076979 8.365166 4.097101 18 6 0 0.271863 9.797755 4.214311 19 6 0 1.548583 10.216226 4.189079 20 6 0 2.585781 9.405064 4.366251 21 6 0 3.014539 7.630051 6.283712 22 6 0 2.263963 6.939205 7.351955 23 6 0 1.049626 5.495461 8.874053 24 6 0 1.314164 6.747657 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268679 6.512000 11.616536 27 6 0 -0.078733 7.037706 12.848052 28 6 0 0.241587 8.363919 13.153333 29 6 0 0.910782 9.151745 12.213433 30 6 0 1.253397 8.616118 10.983744 31 6 0 -0.115862 8.912708 14.429319 32 1 0 4.496758 5.456336 0.509056 33 1 0 5.909637 8.892028 2.388624 34 1 0 0.829907 6.474756 4.644886 35 1 0 -0.578234 10.415035 4.498068 36 1 0 3.615490 8.436267 6.690834 37 1 0 0.527470 4.685067 9.359729 38 1 0 0.014811 5.481102 11.398230 39 1 0 -0.596983 6.426360 13.577643 40 1 0 1.158781 10.179899 12.450643 41 1 0 1.771616 9.219646 10.249411 42 1 0 5.255225 8.280350 4.805181 43 1 0 5.586398 6.550792 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163767 4.307095 0.981322 0.000000 6 N 7.591473 7.083832 4.047278 4.790701 4.066491 7 N 5.582214 6.116278 4.041860 2.738450 1.906965 8 N 5.633753 6.232461 2.971636 2.935217 2.479352 9 N 2.563262 5.673808 5.372879 4.200644 5.166707 10 N 9.355936 11.814205 12.314217 11.745542 12.724673 11 C 6.831497 6.636556 4.507066 3.998211 3.126590 12 C 6.899405 6.813588 2.997371 4.226107 3.719372 13 C 4.677091 6.147580 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429028 18 C 5.633796 2.404867 3.561727 5.052714 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512092 5.438743 24 C 2.544561 6.213671 6.692866 4.943295 5.918780 25 C 3.990885 7.240328 7.745845 6.397005 7.375183 26 C 4.709670 8.104274 9.079975 7.369859 8.334248 27 C 6.083391 9.192969 10.122855 8.699841 9.670896 28 C 6.771022 9.507783 10.014760 9.167003 10.146344 29 C 6.299686 8.789680 8.827927 8.412775 9.382866 30 C 4.983863 7.644879 7.616174 7.029394 7.998895 31 C 8.201207 10.768154 11.271597 10.593330 11.572607 32 H 7.345232 6.948468 5.483656 4.581205 3.629065 33 H 7.405475 7.246360 2.706462 4.916234 4.563259 34 H 3.021473 2.588092 4.470585 2.445987 2.848051 35 H 6.255879 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671962 8.121901 5.281450 6.152276 38 H 4.435974 8.097990 9.415707 7.231897 8.163726 39 H 6.781258 9.945426 11.136433 9.495869 10.454260 40 H 7.123350 9.275133 8.969578 9.025116 9.977521 41 H 4.914456 7.234723 6.692235 6.572838 7.515215 42 H 5.277483 6.488758 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708912 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819152 3.322577 3.615662 10.989504 16 C 5.603206 4.324034 4.244566 4.046863 11.163279 17 C 6.212259 5.294745 5.184990 4.846558 11.415172 18 C 6.498125 5.967652 5.559059 5.113903 11.273819 19 C 5.737197 5.444177 4.775524 5.062392 11.470364 20 C 4.826490 4.347791 3.566400 4.539214 11.488869 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185323 7.243984 7.167335 2.302057 7.769844 24 C 9.314501 7.569923 7.250391 1.377245 6.861856 25 C 10.647102 8.982379 8.576081 2.457541 5.387464 26 C 11.821632 10.041736 9.746741 3.742254 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506011 28 C 13.241547 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181038 4.217660 3.507820 30 C 10.884084 9.434171 8.843583 2.833514 4.829293 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892769 4.291821 4.494394 4.141983 11.258985 35 H 7.542650 7.051202 6.639948 5.535670 11.013591 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013097 8.054161 3.344691 7.737967 38 H 11.858787 9.955403 9.802874 4.102064 5.627721 39 H 13.965202 12.178878 11.884069 5.842889 3.486026 40 H 12.533817 11.280695 10.550629 4.846734 3.489228 41 H 10.109252 8.807022 8.109485 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772481 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744127 4.148317 2.689486 1.559411 0.000000 16 C 5.148382 5.061370 3.900197 2.590412 1.483027 17 C 5.898665 5.761677 4.990705 3.821323 2.454547 18 C 6.479624 5.908831 5.304312 4.364642 2.818376 19 C 5.932114 4.986511 4.493242 3.867051 2.425010 20 C 4.977459 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215347 9.658318 7.290813 6.184999 5.984879 26 C 11.294863 10.883491 8.486371 7.339916 7.198781 27 C 12.588241 12.073655 9.681881 8.584750 8.372979 28 C 12.909457 12.179308 9.844644 8.843416 8.523550 29 C 11.984574 11.104843 8.841259 7.917960 7.532613 30 C 10.620211 9.802122 7.517140 6.550545 6.205276 31 C 14.306909 13.515005 11.200008 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049552 4.422072 34 H 5.199254 5.469880 4.173250 2.767722 2.221494 35 H 7.546485 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263031 9.314738 7.004033 5.731559 5.879562 38 H 11.217591 11.002633 8.605291 7.405458 7.369526 39 H 13.435918 13.014553 10.605646 9.483115 9.308607 40 H 12.417392 11.380493 9.210884 8.390242 7.932161 41 H 9.948692 8.986639 6.786940 5.913920 5.502124 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172570 4.688771 4.610251 3.885673 23 C 4.788631 5.656900 6.389666 6.669600 6.161578 24 C 4.880498 5.632729 6.062408 6.221653 5.788345 25 C 6.132393 6.712384 6.954224 7.133690 6.846960 26 C 7.190460 7.746798 8.098712 8.398009 8.142814 27 C 8.396757 8.852432 9.070957 9.366374 9.200270 28 C 8.689671 9.057728 9.053337 9.246465 9.153799 29 C 7.843643 8.196876 8.050558 8.119739 8.027955 30 C 6.538166 6.990908 6.941534 6.986770 6.796242 31 C 10.051274 10.348513 10.260605 10.456196 10.431042 32 H 5.705341 6.392950 7.101167 6.700065 5.841425 33 H 5.500775 6.100523 5.994829 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620431 6.437494 7.258115 7.640158 7.172855 38 H 7.230369 7.850362 8.385002 8.760463 8.453171 39 H 9.249846 9.700200 9.989654 10.349477 10.190801 40 H 8.343192 8.616567 8.292757 8.270834 8.245853 41 H 5.999425 6.438389 6.245470 6.145773 5.942122 42 H 4.296112 5.227122 5.242665 4.226865 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014568 6.460581 8.787330 8.611690 9.788205 34 H 2.965312 3.098459 4.346624 4.736674 6.078037 35 H 4.883921 5.320165 6.782432 6.368732 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063336 6.029625 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654240 12.787014 11.411517 33 H 11.074264 12.194209 12.177219 11.026463 9.779202 34 H 6.994302 8.272513 8.735486 8.028431 6.704170 35 H 8.162325 9.020981 8.932682 7.958639 6.975312 36 H 6.258314 7.315367 7.290566 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624805 9.730521 9.738336 8.632248 7.368989 43 H 8.453551 9.654832 9.879108 8.944851 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127843 5.620327 6.061154 0.000000 35 H 10.054876 8.139807 6.990120 4.186910 0.000000 36 H 8.604309 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730597 9.760254 5.052148 7.595451 38 H 4.580447 11.775508 11.294087 6.874546 8.503390 39 H 2.671845 14.059699 13.176107 9.046132 9.917085 40 H 2.673134 13.268596 11.201494 8.646738 8.143462 41 H 4.596565 10.791822 8.889462 6.311254 6.326824 42 H 11.039586 5.196828 2.577238 4.782186 6.219360 43 H 11.231950 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319423 4.699712 2.453090 0.000000 40 H 6.500082 6.336046 4.949237 4.294403 0.000000 41 H 4.083751 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875022 10.707087 8.879314 43 H 3.185547 6.905731 8.517524 10.538160 9.360303 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982799 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988431729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3340 3233. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000848 0.000000113 -0.000000266 2 9 0.000000365 0.000001497 -0.000000264 3 9 0.000001006 -0.000000270 0.000000378 4 8 -0.000000492 -0.000000124 -0.000000110 5 1 -0.000000502 -0.000000125 -0.000000129 6 7 0.000000447 -0.000000518 0.000000231 7 7 -0.000000214 -0.000000338 0.000000059 8 7 0.000000172 -0.000000612 0.000000206 9 7 -0.000000166 -0.000000102 0.000000010 10 7 -0.000000136 -0.000000001 -0.000000097 11 6 -0.000000020 -0.000000303 0.000000051 12 6 0.000000558 -0.000000712 0.000000377 13 6 0.000000094 -0.000000738 0.000000191 14 6 -0.000000045 -0.000000252 0.000000059 15 6 0.000000316 0.000000135 0.000000042 16 6 0.000000237 0.000000622 -0.000000083 17 6 0.000000526 0.000001019 -0.000000115 18 6 0.000001020 0.000000978 0.000000083 19 6 0.000001133 0.000000514 0.000000229 20 6 0.000000888 0.000000088 0.000000222 21 6 0.000000084 -0.000000237 0.000000072 22 6 -0.000000259 -0.000000082 -0.000000079 23 6 -0.000000904 0.000000199 -0.000000308 24 6 -0.000000505 0.000000033 -0.000000163 25 6 -0.000000436 0.000000026 -0.000000125 26 6 -0.000000688 0.000000158 -0.000000280 27 6 -0.000000665 0.000000028 -0.000000268 28 6 -0.000000261 0.000000003 -0.000000152 29 6 0.000000059 -0.000000031 -0.000000061 30 6 -0.000000072 -0.000000112 -0.000000025 31 6 -0.000000241 0.000000095 0.000000149 32 1 -0.000000195 -0.000000145 -0.000000018 33 1 0.000000868 -0.000000839 0.000000460 34 1 -0.000000199 0.000000720 -0.000000240 35 1 0.000001205 0.000001213 0.000000054 36 1 0.000000314 -0.000000493 0.000000218 37 1 -0.000001233 0.000000325 -0.000000453 38 1 -0.000001092 0.000000283 -0.000000382 39 1 -0.000000967 0.000000261 -0.000000322 40 1 0.000000382 -0.000000196 0.000000184 41 1 0.000000240 -0.000000197 0.000000130 42 1 0.000000432 -0.000000875 0.000000344 43 1 -0.000000206 -0.000001007 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000075 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.00D-11 DEPred=-3.85D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 7.97D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.80949284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38303 0.61697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.757233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683757 5.295343 7.292383 2 9 0 -1.137259 7.903306 3.757348 3 9 0 3.818460 9.714436 3.897120 4 8 0 3.133857 5.686784 4.876759 5 1 0 3.390439 5.429203 3.965272 6 7 0 5.357702 7.367966 0.980740 7 7 0 4.538669 5.974596 2.543783 8 7 0 5.011177 7.105341 3.122089 9 7 0 2.005104 7.550183 8.468287 10 7 0 -0.404188 9.354717 15.459115 11 6 0 4.766603 6.183697 1.261111 12 6 0 5.489161 7.921420 2.171406 13 6 0 4.924871 7.275089 4.562738 14 6 0 3.516370 7.001177 5.052423 15 6 0 2.372903 8.051389 4.906472 16 6 0 1.033187 7.531618 4.539913 17 6 0 0.076980 8.365167 4.097103 18 6 0 0.271864 9.797756 4.214313 19 6 0 1.548585 10.216227 4.189081 20 6 0 2.585782 9.405064 4.366252 21 6 0 3.014540 7.630050 6.283712 22 6 0 2.263965 6.939204 7.351955 23 6 0 1.049628 5.495460 8.874054 24 6 0 1.314165 6.747656 9.348832 25 6 0 0.937959 7.291314 10.666854 26 6 0 0.268682 6.511999 11.616537 27 6 0 -0.078731 7.037706 12.848053 28 6 0 0.241585 8.363920 13.153332 29 6 0 0.910778 9.151746 12.213431 30 6 0 1.253395 8.616118 10.983743 31 6 0 -0.115865 8.912710 14.429317 32 1 0 4.496754 5.456339 0.509053 33 1 0 5.909639 8.892027 2.388624 34 1 0 0.829906 6.474757 4.644888 35 1 0 -0.578232 10.415037 4.498070 36 1 0 3.615492 8.436266 6.690835 37 1 0 0.527472 4.685066 9.359730 38 1 0 0.014816 5.481100 11.398232 39 1 0 -0.596980 6.426360 13.577645 40 1 0 1.158775 10.179902 12.450640 41 1 0 1.771611 9.219647 10.249409 42 1 0 5.255226 8.280348 4.805181 43 1 0 5.586398 6.550790 5.045167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741705 5.163766 4.307095 0.981322 0.000000 6 N 7.591474 7.083831 4.047277 4.790701 4.066491 7 N 5.582214 6.116276 4.041858 2.738450 1.906965 8 N 5.633753 6.232461 2.971636 2.935217 2.479352 9 N 2.563262 5.673807 5.372878 4.200644 5.166707 10 N 9.355936 11.814201 12.314215 11.745542 12.724673 11 C 6.831497 6.636554 4.507065 3.998211 3.126591 12 C 6.899405 6.813588 2.997371 4.226108 3.719373 13 C 4.677091 6.147580 2.760001 2.414343 2.473609 14 C 3.359429 4.913992 2.964415 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605587 2.336963 3.596613 2.815971 3.210452 17 C 4.713318 1.342805 3.982361 4.138369 4.429027 18 C 5.633797 2.404867 3.561727 5.052714 5.373247 19 C 5.819265 3.570680 2.342940 4.847869 5.134016 20 C 5.125007 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041727 4.696196 2.907209 3.875394 23 C 1.715764 6.063074 7.087740 4.512093 5.438743 24 C 2.544561 6.213670 6.692865 4.943295 5.918780 25 C 3.990885 7.240327 7.745844 6.397005 7.375183 26 C 4.709670 8.104274 9.079975 7.369859 8.334248 27 C 6.083391 9.192967 10.122855 8.699841 9.670896 28 C 6.771022 9.507780 10.014759 9.167003 10.146344 29 C 6.299686 8.789675 8.827925 8.412775 9.382866 30 C 4.983863 7.644874 7.616173 7.029394 7.998895 31 C 8.201207 10.768150 11.271596 10.593331 11.572607 32 H 7.345232 6.948466 5.483654 4.581206 3.629065 33 H 7.405476 7.246361 2.706463 4.916235 4.563260 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255880 2.677680 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281450 6.152276 38 H 4.435974 8.097992 9.415707 7.231897 8.163727 39 H 6.781259 9.945426 11.136432 9.495869 10.454260 40 H 7.123350 9.275126 8.969576 9.025116 9.977522 41 H 4.914456 7.234717 6.692233 6.572838 7.515215 42 H 5.277482 6.488758 2.223843 3.351403 3.508833 43 H 4.675119 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483708 2.896936 2.443663 3.775375 11.367021 15 C 4.978701 3.819151 3.322577 3.615661 10.989503 16 C 5.603206 4.324032 4.244566 4.046862 11.163276 17 C 6.212258 5.294743 5.184989 4.846557 11.415168 18 C 6.498124 5.967650 5.559058 5.113902 11.273815 19 C 5.737196 5.444175 4.775523 5.062391 11.470361 20 C 4.826489 4.347789 3.566399 4.539214 11.488867 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095592 5.405855 5.046439 1.298653 8.870163 23 C 9.185324 7.243984 7.167335 2.302057 7.769845 24 C 9.314501 7.569924 7.250391 1.377245 6.861856 25 C 10.647103 8.982379 8.576081 2.457541 5.387464 26 C 11.821632 10.041736 9.746742 3.742254 4.826925 27 C 13.057449 11.341453 10.977528 4.877228 3.506011 28 C 13.241547 11.693431 11.178500 5.071668 2.591397 29 C 12.211893 10.805460 10.181038 4.217660 3.507820 30 C 10.884084 9.434171 8.843584 2.833514 4.829293 31 C 14.601726 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522955 34 H 5.892770 4.291820 4.494394 4.141981 11.258982 35 H 7.542650 7.051200 6.639947 5.535670 11.013586 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036760 8.013097 8.054161 3.344691 7.737967 38 H 11.858787 9.955404 9.802874 4.102064 5.627721 39 H 13.965202 12.178879 11.884069 5.842889 3.486026 40 H 12.533817 11.280695 10.550630 4.846734 3.489228 41 H 10.109252 8.807022 8.109486 2.452351 5.647424 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152064 2.772482 2.082459 5.053930 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744126 4.148318 2.689486 1.559411 0.000000 16 C 5.148381 5.061371 3.900197 2.590412 1.483027 17 C 5.898663 5.761677 4.990705 3.821323 2.454547 18 C 6.479622 5.908831 5.304312 4.364642 2.818376 19 C 5.932112 4.986511 4.493242 3.867051 2.425010 20 C 4.977458 3.930414 3.169659 2.667489 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018479 4.834575 4.749232 25 C 10.215347 9.658318 7.290814 6.184999 5.984879 26 C 11.294863 10.883491 8.486371 7.339916 7.198781 27 C 12.588241 12.073656 9.681882 8.584750 8.372978 28 C 12.909457 12.179308 9.844645 8.843416 8.523549 29 C 11.984574 11.104843 8.841260 7.917960 7.532611 30 C 10.620211 9.802122 7.517141 6.550546 6.205275 31 C 14.306909 13.515005 11.200010 10.235880 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199254 5.469881 4.173250 2.767722 2.221494 35 H 7.546483 6.960226 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208191 37 H 9.263032 9.314738 7.004033 5.731559 5.879563 38 H 11.217591 11.002633 8.605291 7.405458 7.369526 39 H 13.435919 13.014553 10.605646 9.483115 9.308607 40 H 12.417392 11.380493 9.210886 8.390242 7.932158 41 H 9.948691 8.986640 6.786942 5.913920 5.502122 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172570 4.688772 4.610252 3.885673 23 C 4.788631 5.656900 6.389667 6.669600 6.161579 24 C 4.880497 5.632728 6.062407 6.221653 5.788344 25 C 6.132391 6.712382 6.954223 7.133689 6.846959 26 C 7.190460 7.746798 8.098712 8.398009 8.142814 27 C 8.396756 8.852430 9.070956 9.366373 9.200270 28 C 8.689669 9.057725 9.053334 9.246463 9.153798 29 C 7.843639 8.196872 8.050554 8.119735 8.027952 30 C 6.538163 6.990904 6.941530 6.986767 6.796240 31 C 10.051271 10.348510 10.260602 10.456194 10.431040 32 H 5.705340 6.392948 7.101165 6.700062 5.841423 33 H 5.500776 6.100524 5.994830 4.900402 3.901569 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701235 2.720764 37 H 5.620432 6.437494 7.258116 7.640159 7.172855 38 H 7.230370 7.850363 8.385004 8.760464 8.453172 39 H 9.249846 9.700199 9.989654 10.349477 10.190800 40 H 8.343188 8.616561 8.292751 8.270829 8.245850 41 H 5.999421 6.438383 6.245464 6.145769 5.942120 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280781 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214712 4.270474 2.796068 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345759 7.349119 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788206 34 H 2.965312 3.098459 4.346624 4.736673 6.078035 35 H 4.883921 5.320165 6.782433 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480616 6.206921 7.346849 43 H 3.051762 4.063337 6.029625 6.067311 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787013 11.411516 33 H 11.074264 12.194209 12.177219 11.026463 9.779202 34 H 6.994302 8.272512 8.735484 8.028428 6.704167 35 H 8.162325 9.020980 8.932678 7.958633 6.975307 36 H 6.258314 7.315367 7.290566 6.190836 4.903153 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624804 9.730521 9.738336 8.632249 7.368990 43 H 8.453551 9.654833 9.879110 8.944853 7.635914 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127841 5.620327 6.061155 0.000000 35 H 10.054872 8.139805 6.990121 4.186910 0.000000 36 H 8.604309 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760254 5.052148 7.595452 38 H 4.580448 11.775509 11.294087 6.874546 8.503392 39 H 2.671845 14.059699 13.176107 9.046131 9.917085 40 H 2.673134 13.268596 11.201495 8.646734 8.143454 41 H 4.596566 10.791822 8.889462 6.311251 6.326817 42 H 11.039587 5.196828 2.577238 4.782186 6.219360 43 H 11.231952 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319423 4.699713 2.453090 0.000000 40 H 6.500083 6.336046 4.949237 4.294403 0.000000 41 H 4.083752 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484760 8.875022 10.707087 8.879316 43 H 3.185548 6.905731 8.517524 10.538161 9.360306 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982803 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988812099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2421 1973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 324. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000849 0.000000146 -0.000000306 2 9 0.000000427 0.000001485 -0.000000252 3 9 0.000001132 -0.000000230 0.000000321 4 8 -0.000000490 -0.000000110 -0.000000097 5 1 -0.000000475 -0.000000140 -0.000000139 6 7 0.000000437 -0.000000555 0.000000216 7 7 -0.000000105 -0.000000405 0.000000050 8 7 0.000000108 -0.000000624 0.000000250 9 7 -0.000000121 -0.000000146 -0.000000049 10 7 -0.000000063 -0.000000042 -0.000000011 11 6 0.000000080 -0.000000343 0.000000111 12 6 0.000000442 -0.000000619 0.000000276 13 6 0.000000051 -0.000000722 0.000000205 14 6 -0.000000048 -0.000000221 0.000000104 15 6 0.000000332 0.000000005 0.000000064 16 6 0.000000158 0.000000655 -0.000000113 17 6 0.000000542 0.000001096 -0.000000118 18 6 0.000001014 0.000000908 0.000000099 19 6 0.000000934 0.000000600 0.000000170 20 6 0.000000873 0.000000050 0.000000320 21 6 0.000000065 -0.000000268 0.000000093 22 6 -0.000000262 -0.000000038 -0.000000056 23 6 -0.000000933 0.000000172 -0.000000331 24 6 -0.000000493 0.000000087 -0.000000160 25 6 -0.000000459 0.000000043 -0.000000129 26 6 -0.000000844 0.000000206 -0.000000321 27 6 -0.000000758 0.000000140 -0.000000280 28 6 -0.000000256 0.000000011 -0.000000115 29 6 0.000000158 -0.000000117 0.000000049 30 6 0.000000038 -0.000000124 0.000000043 31 6 -0.000000249 0.000000072 -0.000000029 32 1 -0.000000164 -0.000000160 -0.000000010 33 1 0.000000847 -0.000000799 0.000000465 34 1 -0.000000184 0.000000720 -0.000000232 35 1 0.000001258 0.000001178 0.000000025 36 1 0.000000305 -0.000000482 0.000000209 37 1 -0.000001243 0.000000307 -0.000000440 38 1 -0.000001164 0.000000296 -0.000000419 39 1 -0.000001013 0.000000279 -0.000000360 40 1 0.000000450 -0.000000236 0.000000205 41 1 0.000000294 -0.000000220 0.000000149 42 1 0.000000430 -0.000000853 0.000000344 43 1 -0.000000200 -0.000001001 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000484 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 0.000000077 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.00D-11 DEPred=-4.76D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.73099205D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58337 0.41663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.581907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683737 5.295353 7.292376 2 9 0 -1.137260 7.903305 3.757329 3 9 0 3.818456 9.714439 3.897116 4 8 0 3.133855 5.686789 4.876761 5 1 0 3.390447 5.429203 3.965277 6 7 0 5.357711 7.367957 0.980747 7 7 0 4.538687 5.974588 2.543795 8 7 0 5.011181 7.105341 3.122096 9 7 0 2.005095 7.550187 8.468285 10 7 0 -0.404157 9.354702 15.459133 11 6 0 4.766623 6.183683 1.261123 12 6 0 5.489160 7.921419 2.171410 13 6 0 4.924869 7.275095 4.562744 14 6 0 3.516365 7.001182 5.052423 15 6 0 2.372898 8.051392 4.906465 16 6 0 1.033184 7.531619 4.539901 17 6 0 0.076977 8.365166 4.097088 18 6 0 0.271859 9.797755 4.214300 19 6 0 1.548579 10.216228 4.189071 20 6 0 2.585777 9.405066 4.366245 21 6 0 3.014530 7.630056 6.283710 22 6 0 2.263952 6.939211 7.351951 23 6 0 1.049611 5.495468 8.874047 24 6 0 1.314155 6.747661 9.348829 25 6 0 0.937955 7.291316 10.666854 26 6 0 0.268680 6.511999 11.616538 27 6 0 -0.078724 7.037702 12.848057 28 6 0 0.241597 8.363914 13.153340 29 6 0 0.910787 9.151742 12.213438 30 6 0 1.253396 8.616118 10.983746 31 6 0 -0.115843 8.912699 14.429330 32 1 0 4.496783 5.456318 0.509068 33 1 0 5.909628 8.892031 2.388624 34 1 0 0.829905 6.474757 4.644874 35 1 0 -0.578239 10.415035 4.498053 36 1 0 3.615478 8.436274 6.690833 37 1 0 0.527453 4.685074 9.359722 38 1 0 0.014811 5.481101 11.398230 39 1 0 -0.596971 6.426354 13.577650 40 1 0 1.158788 10.179896 12.450650 41 1 0 1.771611 9.219649 10.249412 42 1 0 5.255220 8.280356 4.805184 43 1 0 5.586395 6.550799 5.045179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967674 5.278150 0.000000 4 O 2.844514 4.940496 4.201232 0.000000 5 H 3.741705 5.163773 4.307097 0.981322 0.000000 6 N 7.591470 7.083831 4.047282 4.790697 4.066487 7 N 5.582214 6.116289 4.041868 2.738450 1.906964 8 N 5.633753 6.232463 2.971640 2.935216 2.479350 9 N 2.563262 5.673816 5.372881 4.200643 5.166706 10 N 9.355936 11.814237 12.314224 11.745540 12.724672 11 C 6.831495 6.636564 4.507074 3.998208 3.126588 12 C 6.899403 6.813583 2.997371 4.226104 3.719368 13 C 4.677093 6.147580 2.760002 2.414343 2.473608 14 C 3.359429 4.913993 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484207 2.965993 16 C 3.605582 2.336963 3.596612 2.815971 3.210457 17 C 4.713310 1.342805 3.982360 4.138369 4.429033 18 C 5.633789 2.404867 3.561726 5.052714 5.373253 19 C 5.819260 3.570679 2.342941 4.847870 5.134021 20 C 5.125003 4.060427 1.354730 3.792968 4.076243 21 C 2.870411 4.867712 3.269064 2.402089 3.218726 22 C 1.744267 5.041729 4.696197 2.907208 3.875394 23 C 1.715764 6.063075 7.087741 4.512092 5.438743 24 C 2.544561 6.213680 6.692867 4.943294 5.918780 25 C 3.990885 7.240344 7.745848 6.397004 7.375182 26 C 4.709670 8.104292 9.079978 7.369857 8.334246 27 C 6.083391 9.192992 10.122860 8.699839 9.670894 28 C 6.771022 9.507808 10.014765 9.167001 10.146343 29 C 6.299686 8.789702 8.827932 8.412774 9.382866 30 C 4.983863 7.644896 7.616178 7.029393 7.998895 31 C 8.201207 10.768183 11.271603 10.593329 11.572606 32 H 7.345229 6.948481 5.483665 4.581204 3.629063 33 H 7.405473 7.246348 2.706455 4.916230 4.563255 34 H 3.021471 2.588093 4.470584 2.445987 2.848054 35 H 6.255871 2.677679 4.492537 6.023237 6.394751 36 H 3.736156 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671963 8.121901 5.281449 6.152276 38 H 4.435973 8.098006 9.415709 7.231895 8.163725 39 H 6.781258 9.945451 11.136437 9.495867 10.454258 40 H 7.123351 9.275157 8.969583 9.025115 9.977521 41 H 4.914456 7.234737 6.692239 6.572837 7.515215 42 H 5.277485 6.488757 2.223842 3.351403 3.508832 43 H 4.675123 6.978206 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149486 0.000000 10 N 15.708912 14.235969 13.659721 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439424 12 C 1.319575 2.198232 1.340989 7.206050 14.606473 13 C 3.609248 2.432408 1.453180 4.884056 12.306688 14 C 4.483707 2.896938 2.443663 3.775375 11.367020 15 C 4.978700 3.819158 3.322578 3.615666 10.989515 16 C 5.603204 4.324041 4.244567 4.046870 11.163297 17 C 6.212259 5.294756 5.184992 4.846565 11.415197 18 C 6.498128 5.967664 5.559063 5.113908 11.273844 19 C 5.737201 5.444189 4.775528 5.062396 11.470383 20 C 4.826492 4.347800 3.566403 4.539218 11.488881 21 C 5.803499 4.364698 3.775943 2.407843 9.942344 22 C 7.095591 5.405856 5.046439 1.298653 8.870163 23 C 9.185321 7.243983 7.167333 2.302057 7.769845 24 C 9.314500 7.569923 7.250389 1.377245 6.861856 25 C 10.647102 8.982378 8.576079 2.457541 5.387464 26 C 11.821630 10.041734 9.746738 3.742254 4.826925 27 C 13.057448 11.341451 10.977524 4.877228 3.506011 28 C 13.241547 11.693429 11.178497 5.071668 2.591398 29 C 12.211894 10.805460 10.181036 4.217660 3.507821 30 C 10.884084 9.434171 8.843582 2.833515 4.829293 31 C 14.601726 13.098209 12.546173 6.472162 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208672 33 H 2.146982 3.227234 2.130130 7.349027 14.522952 34 H 5.892763 4.291825 4.494392 4.141991 11.259004 35 H 7.542654 7.051214 6.639951 5.535676 11.013622 36 H 6.064796 4.910207 4.056507 2.556916 9.689379 37 H 10.036756 8.013096 8.054160 3.344691 7.737966 38 H 11.858784 9.955400 9.802870 4.102064 5.627721 39 H 13.965200 12.178876 11.884065 5.842889 3.486026 40 H 12.533819 11.280696 10.550627 4.846734 3.489228 41 H 10.109254 8.807023 8.109485 2.452352 5.647424 42 H 3.933103 3.308152 2.067124 4.951238 12.111539 43 H 4.152065 2.772478 2.082459 5.053923 12.336897 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610955 1.516145 0.000000 15 C 4.744130 4.148314 2.689486 1.559411 0.000000 16 C 5.148386 5.061365 3.900197 2.590412 1.483027 17 C 5.898673 5.761673 4.990706 3.821323 2.454547 18 C 6.479635 5.908829 5.304312 4.364641 2.818376 19 C 5.932125 4.986510 4.493242 3.867051 2.425010 20 C 4.977468 3.930413 3.169659 2.667489 1.472953 21 C 5.512550 4.808294 2.595595 1.470846 1.576711 22 C 6.628150 6.180996 3.869493 2.619200 2.688720 23 C 8.499790 8.397629 6.063994 4.791331 4.901586 24 C 8.811844 8.385924 6.018476 4.834574 4.749236 25 C 10.215347 9.658315 7.290809 6.184998 5.984885 26 C 11.294861 10.883488 8.486366 7.339915 7.198787 27 C 12.588240 12.073652 9.681876 8.584749 8.372986 28 C 12.909457 12.179306 9.844638 8.843415 8.523559 29 C 11.984575 11.104842 8.841254 7.917959 7.532622 30 C 10.620212 9.802121 7.517135 6.550545 6.205284 31 C 14.306910 13.515003 11.200002 10.235879 9.880316 32 H 1.080490 3.134472 4.463574 4.897948 5.530135 33 H 3.148471 1.079844 2.882886 4.049549 4.422065 34 H 5.199254 5.469874 4.173250 2.767723 2.221494 35 H 7.546496 6.960224 6.336213 5.359804 3.803001 36 H 5.990079 4.919445 2.755286 2.180298 2.208191 37 H 9.263029 9.314736 7.004033 5.731559 5.879563 38 H 11.217588 11.002630 8.605286 7.405457 7.369531 39 H 13.435917 13.014550 10.605640 9.483114 9.308615 40 H 12.417395 11.380492 9.210879 8.390241 7.932170 41 H 9.948694 8.986639 6.786937 5.913920 5.502131 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062464 3.636593 2.647859 22 C 3.126238 4.172570 4.688770 4.610251 3.885673 23 C 4.788633 5.656900 6.389665 6.669599 6.161578 24 C 4.880505 5.632736 6.062412 6.221657 5.788347 25 C 6.132403 6.712396 6.954234 7.133697 6.846965 26 C 7.190472 7.746812 8.098724 8.398018 8.142820 27 C 8.396771 8.852450 9.070974 9.366386 9.200278 28 C 8.689687 9.057748 9.053356 9.246479 9.153808 29 C 7.843657 8.196894 8.050576 8.119752 8.027963 30 C 6.538178 6.990922 6.941548 6.986780 6.796249 31 C 10.051291 10.348536 10.260628 10.456213 10.431052 32 H 5.705348 6.392962 7.101183 6.700080 5.841436 33 H 5.500766 6.100512 5.994819 4.900393 3.901561 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377971 3.701232 2.720763 37 H 5.620432 6.437494 7.258113 7.640157 7.172854 38 H 7.230380 7.850374 8.385012 8.760471 8.453176 39 H 9.249861 9.700219 9.989671 10.349490 10.190809 40 H 8.343207 8.616586 8.292776 8.270849 8.245863 41 H 5.999436 6.438401 6.245481 6.145782 5.942129 42 H 4.296111 5.227121 5.242664 4.226864 2.929773 43 H 4.684981 5.877456 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796068 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820178 7.723171 6.625475 5.704715 4.230319 32 H 6.345762 7.349119 9.047508 9.483568 10.918474 33 H 5.014565 6.460579 8.787327 8.611687 9.788202 34 H 2.965314 3.098463 4.346628 4.736683 6.078049 35 H 4.883919 5.320163 6.782430 6.368737 7.078881 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926515 6.141674 5.894733 4.628787 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206920 7.346846 43 H 3.051761 4.063335 6.029624 6.067305 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453832 3.719519 32 H 11.931772 13.254685 13.654242 12.787016 11.411519 33 H 11.074260 12.194205 12.177216 11.026460 9.779200 34 H 6.994316 8.272528 8.735502 8.028446 6.704183 35 H 8.162339 9.021001 8.932705 7.958660 6.975328 36 H 6.258311 7.315364 7.290563 6.190833 4.903150 37 H 2.915104 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624801 9.730516 9.738331 8.632243 7.368986 43 H 8.453541 9.654820 9.879095 8.944839 7.635902 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464224 4.163290 0.000000 34 H 10.127861 5.620329 6.061144 0.000000 35 H 10.054903 8.139823 6.990111 4.186910 0.000000 36 H 8.604306 6.918891 4.896921 3.974030 5.129429 37 H 6.632312 9.730595 9.760251 5.052151 7.595448 38 H 4.580448 11.775506 11.294083 6.874558 8.503402 39 H 2.671845 14.059698 13.176103 9.046148 9.917106 40 H 2.673135 13.268601 11.201492 8.646754 8.143485 41 H 4.596566 10.791826 8.889460 6.311266 6.326837 42 H 11.039581 5.196829 2.577239 4.782186 6.219359 43 H 11.231936 4.791810 3.555718 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247660 0.000000 39 H 8.319420 4.699712 2.453090 0.000000 40 H 6.500080 6.336046 4.949237 4.294403 0.000000 41 H 4.083749 4.785587 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875019 10.707082 8.879310 43 H 3.185546 6.905730 8.517515 10.538148 9.360291 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982791 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984732233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000018 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 916 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2088 294. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000811 0.000000174 -0.000000304 2 9 0.000000403 0.000001481 -0.000000242 3 9 0.000001066 -0.000000213 0.000000345 4 8 -0.000000505 -0.000000095 0.000000001 5 1 -0.000000484 -0.000000136 -0.000000207 6 7 0.000000388 -0.000000530 0.000000272 7 7 -0.000000206 -0.000000409 0.000000016 8 7 0.000000073 -0.000000696 0.000000110 9 7 -0.000000119 -0.000000151 -0.000000108 10 7 -0.000000163 0.000000045 -0.000000048 11 6 0.000000035 -0.000000214 0.000000107 12 6 0.000000657 -0.000000659 0.000000301 13 6 0.000000120 -0.000000749 0.000000298 14 6 0.000000025 -0.000000412 0.000000050 15 6 0.000000316 0.000000085 0.000000291 16 6 0.000000118 0.000000630 -0.000000164 17 6 0.000000572 0.000001177 -0.000000112 18 6 0.000000977 0.000000898 0.000000059 19 6 0.000000992 0.000000458 0.000000232 20 6 0.000000900 0.000000196 0.000000180 21 6 0.000000004 -0.000000220 0.000000007 22 6 -0.000000260 -0.000000053 -0.000000015 23 6 -0.000000903 0.000000129 -0.000000282 24 6 -0.000000496 0.000000100 -0.000000200 25 6 -0.000000414 0.000000056 -0.000000128 26 6 -0.000000837 0.000000166 -0.000000187 27 6 -0.000000678 0.000000320 -0.000000219 28 6 -0.000000281 0.000000082 -0.000000049 29 6 0.000000001 -0.000000229 0.000000179 30 6 0.000000016 -0.000000057 0.000000082 31 6 -0.000000105 -0.000000131 -0.000000290 32 1 -0.000000194 -0.000000147 -0.000000009 33 1 0.000000860 -0.000000829 0.000000458 34 1 -0.000000198 0.000000703 -0.000000215 35 1 0.000001265 0.000001190 0.000000042 36 1 0.000000315 -0.000000495 0.000000208 37 1 -0.000001256 0.000000294 -0.000000443 38 1 -0.000001140 0.000000267 -0.000000423 39 1 -0.000000985 0.000000280 -0.000000400 40 1 0.000000415 -0.000000252 0.000000154 41 1 0.000000278 -0.000000211 0.000000123 42 1 0.000000430 -0.000000846 0.000000334 43 1 -0.000000189 -0.000000996 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000486 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 0.000000044 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities 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= 6.37D-12 DEPred=-1.58D-11 R=-4.02D-01 Trust test=-4.02D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.07523254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99707 0.00293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 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0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.433842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683752 5.295346 7.292382 2 9 0 -1.137260 7.903303 3.757341 3 9 0 3.818457 9.714438 3.897119 4 8 0 3.133857 5.686785 4.876760 5 1 0 3.390441 5.429203 3.965273 6 7 0 5.357706 7.367964 0.980743 7 7 0 4.538673 5.974595 2.543786 8 7 0 5.011178 7.105342 3.122091 9 7 0 2.005102 7.550184 8.468286 10 7 0 -0.404179 9.354714 15.459120 11 6 0 4.766609 6.183694 1.261114 12 6 0 5.489162 7.921420 2.171408 13 6 0 4.924870 7.275091 4.562740 14 6 0 3.516368 7.001178 5.052423 15 6 0 2.372901 8.051390 4.906471 16 6 0 1.033185 7.531617 4.539909 17 6 0 0.076978 8.365165 4.097097 18 6 0 0.271861 9.797754 4.214308 19 6 0 1.548581 10.216226 4.189078 20 6 0 2.585779 9.405065 4.366250 21 6 0 3.014537 7.630052 6.283711 22 6 0 2.263961 6.939205 7.351954 23 6 0 1.049624 5.495461 8.874052 24 6 0 1.314162 6.747657 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268678 6.512000 11.616536 27 6 0 -0.078732 7.037706 12.848053 28 6 0 0.241589 8.363918 13.153334 29 6 0 0.910785 9.151744 12.213434 30 6 0 1.253399 8.616117 10.983745 31 6 0 -0.115858 8.912707 14.429321 32 1 0 4.496762 5.456335 0.509057 33 1 0 5.909639 8.892028 2.388625 34 1 0 0.829906 6.474756 4.644884 35 1 0 -0.578237 10.415034 4.498064 36 1 0 3.615487 8.436268 6.690834 37 1 0 0.527468 4.685067 9.359729 38 1 0 0.014808 5.481103 11.398229 39 1 0 -0.596983 6.426361 13.577644 40 1 0 1.158785 10.179898 12.450645 41 1 0 1.771618 9.219646 10.249412 42 1 0 5.255223 8.280351 4.805182 43 1 0 5.586397 6.550793 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741705 5.163766 4.307096 0.981322 0.000000 6 N 7.591474 7.083832 4.047280 4.790701 4.066491 7 N 5.582215 6.116277 4.041862 2.738450 1.906965 8 N 5.633753 6.232461 2.971638 2.935217 2.479352 9 N 2.563262 5.673811 5.372878 4.200643 5.166706 10 N 9.355936 11.814212 12.314216 11.745541 12.724672 11 C 6.831498 6.636556 4.507068 3.998211 3.126591 12 C 6.899405 6.813588 2.997373 4.226108 3.719372 13 C 4.677092 6.147580 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965991 16 C 3.605586 2.336963 3.596613 2.815971 3.210453 17 C 4.713316 1.342805 3.982361 4.138369 4.429027 18 C 5.633795 2.404866 3.561727 5.052715 5.373248 19 C 5.819264 3.570679 2.342941 4.847870 5.134017 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402090 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063076 7.087740 4.512093 5.438744 24 C 2.544561 6.213674 6.692865 4.943295 5.918780 25 C 3.990885 7.240333 7.745845 6.397005 7.375183 26 C 4.709671 8.104278 9.079974 7.369859 8.334248 27 C 6.083392 9.192974 10.122855 8.699841 9.670896 28 C 6.771022 9.507790 10.014759 9.167002 10.146344 29 C 6.299686 8.789687 8.827926 8.412775 9.382866 30 C 4.983863 7.644885 7.616173 7.029394 7.998895 31 C 8.201207 10.768161 11.271596 10.593330 11.572607 32 H 7.345232 6.948468 5.483658 4.581206 3.629065 33 H 7.405476 7.246360 2.706465 4.916234 4.563259 34 H 3.021474 2.588092 4.470585 2.445987 2.848050 35 H 6.255878 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671964 8.121901 5.281450 6.152277 38 H 4.435974 8.097993 9.415706 7.231897 8.163727 39 H 6.781259 9.945431 11.136432 9.495869 10.454260 40 H 7.123350 9.275141 8.969577 9.025115 9.977521 41 H 4.914456 7.234729 6.692234 6.572837 7.515214 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306693 14 C 4.483708 2.896937 2.443663 3.775375 11.367020 15 C 4.978702 3.819153 3.322578 3.615662 10.989505 16 C 5.603207 4.324034 4.244566 4.046865 11.163282 17 C 6.212259 5.294745 5.184990 4.846560 11.415177 18 C 6.498127 5.967652 5.559060 5.113905 11.273823 19 C 5.737199 5.444178 4.775526 5.062392 11.470366 20 C 4.826492 4.347792 3.566401 4.539215 11.488870 21 C 5.803500 4.364696 3.775943 2.407843 9.942343 22 C 7.095592 5.405855 5.046439 1.298653 8.870162 23 C 9.185324 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250390 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821632 10.041736 9.746741 3.742255 4.826925 27 C 13.057449 11.341453 10.977527 4.877228 3.506010 28 C 13.241547 11.693430 11.178499 5.071667 2.591397 29 C 12.211893 10.805459 10.181037 4.217660 3.507820 30 C 10.884084 9.434171 8.843583 2.833514 4.829292 31 C 14.601725 13.098210 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892769 4.291821 4.494393 4.141985 11.258988 35 H 7.542652 7.051203 6.639949 5.535672 11.013597 36 H 6.064795 4.910205 4.056507 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955404 9.802874 4.102064 5.627721 39 H 13.965202 12.178879 11.884068 5.842889 3.486026 40 H 12.533817 11.280695 10.550628 4.846734 3.489227 41 H 10.109252 8.807021 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111543 43 H 4.152065 2.772482 2.082459 5.053927 12.336908 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610957 1.516145 0.000000 15 C 4.744128 4.148319 2.689487 1.559411 0.000000 16 C 5.148383 5.061371 3.900197 2.590412 1.483027 17 C 5.898665 5.761677 4.990705 3.821323 2.454547 18 C 6.479625 5.908833 5.304312 4.364642 2.818376 19 C 5.932116 4.986513 4.493243 3.867051 2.425010 20 C 4.977461 3.930416 3.169660 2.667489 1.472953 21 C 5.512549 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499792 8.397632 6.063995 4.791332 4.901585 24 C 8.811845 8.385926 6.018478 4.834574 4.749233 25 C 10.215348 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883491 8.486370 7.339916 7.198781 27 C 12.588241 12.073655 9.681880 8.584749 8.372979 28 C 12.909457 12.179308 9.844642 8.843415 8.523551 29 C 11.984574 11.104843 8.841257 7.917959 7.532614 30 C 10.620211 9.802121 7.517138 6.550545 6.205277 31 C 14.306909 13.515004 11.200006 10.235879 9.880306 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199254 5.469881 4.173250 2.767722 2.221494 35 H 7.546486 6.960228 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879562 38 H 11.217591 11.002634 8.605291 7.405458 7.369526 39 H 13.435919 13.014553 10.605645 9.483115 9.308607 40 H 12.417392 11.380492 9.210882 8.390241 7.932161 41 H 9.948692 8.986639 6.786939 5.913920 5.502125 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610251 3.885673 23 C 4.788632 5.656901 6.389667 6.669600 6.161578 24 C 4.880500 5.632732 6.062409 6.221654 5.788345 25 C 6.132395 6.712387 6.954227 7.133691 6.846960 26 C 7.190462 7.746801 8.098714 8.398010 8.142814 27 C 8.396759 8.852435 9.070960 9.366375 9.200271 28 C 8.689674 9.057733 9.053341 9.246467 9.153800 29 C 7.843646 8.196881 8.050563 8.119741 8.027956 30 C 6.538169 6.990913 6.941538 6.986772 6.796243 31 C 10.051277 10.348518 10.260609 10.456198 10.431042 32 H 5.705342 6.392950 7.101169 6.700067 5.841427 33 H 5.500776 6.100524 5.994831 4.900404 3.901570 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620432 6.437495 7.258116 7.640158 7.172855 38 H 7.230371 7.850363 8.385003 8.760463 8.453171 39 H 9.249848 9.700203 9.989656 10.349478 10.190801 40 H 8.343195 8.616572 8.292762 8.270837 8.245854 41 H 5.999429 6.438394 6.245475 6.145776 5.942123 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047510 9.483568 10.918474 33 H 5.014569 6.460582 8.787331 8.611690 9.788205 34 H 2.965312 3.098461 4.346626 4.736676 6.078040 35 H 4.883921 5.320165 6.782433 6.368734 7.078873 36 H 1.084839 2.122475 4.471962 3.900315 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306715 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480616 6.206920 7.346847 43 H 3.051761 4.063336 6.029625 6.067309 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787014 11.411517 33 H 11.074264 12.194209 12.177218 11.026462 9.779202 34 H 6.994305 8.272516 8.735489 8.028434 6.704173 35 H 8.162327 9.020984 8.932687 7.958644 6.975317 36 H 6.258313 7.315366 7.290564 6.190835 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624804 9.730520 9.738334 8.632246 7.368988 43 H 8.453549 9.654830 9.879105 8.944848 7.635909 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127847 5.620327 6.061155 0.000000 35 H 10.054881 8.139809 6.990122 4.186910 0.000000 36 H 8.604307 6.918888 4.896922 3.974029 5.129432 37 H 6.632312 9.730598 9.760255 5.052150 7.595451 38 H 4.580447 11.775509 11.294088 6.874548 8.503391 39 H 2.671844 14.059700 13.176107 9.046135 9.917088 40 H 2.673134 13.268597 11.201494 8.646742 8.143468 41 H 4.596565 10.791823 8.889461 6.311258 6.326829 42 H 11.039585 5.196828 2.577238 4.782186 6.219360 43 H 11.231946 4.791813 3.555714 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699713 2.453090 0.000000 40 H 6.500081 6.336047 4.949236 4.294402 0.000000 41 H 4.083750 4.785587 4.287525 4.948721 2.478523 42 H 2.503743 7.484760 8.875022 10.707086 8.879312 43 H 3.185547 6.905730 8.517523 10.538158 9.360299 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986884193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000016 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3063 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000871 0.000000104 -0.000000282 2 9 0.000000327 0.000001473 -0.000000288 3 9 0.000001000 -0.000000285 0.000000371 4 8 -0.000000467 -0.000000094 -0.000000205 5 1 -0.000000507 -0.000000128 -0.000000051 6 7 0.000000480 -0.000000482 0.000000190 7 7 -0.000000105 -0.000000313 0.000000036 8 7 0.000000158 -0.000000584 0.000000293 9 7 -0.000000170 -0.000000081 0.000000067 10 7 -0.000000118 0.000000007 0.000000041 11 6 -0.000000032 -0.000000427 0.000000108 12 6 0.000000442 -0.000000672 0.000000376 13 6 0.000000071 -0.000000704 0.000000158 14 6 -0.000000086 -0.000000192 0.000000071 15 6 0.000000326 0.000000134 -0.000000074 16 6 0.000000271 0.000000681 -0.000000062 17 6 0.000000550 0.000000911 -0.000000047 18 6 0.000000992 0.000000945 0.000000052 19 6 0.000001320 0.000000609 0.000000190 20 6 0.000000798 -0.000000031 0.000000308 21 6 0.000000106 -0.000000250 0.000000040 22 6 -0.000000252 -0.000000112 -0.000000083 23 6 -0.000000913 0.000000232 -0.000000346 24 6 -0.000000516 0.000000007 -0.000000121 25 6 -0.000000457 0.000000028 -0.000000149 26 6 -0.000000756 0.000000164 -0.000000335 27 6 -0.000000725 0.000000144 -0.000000245 28 6 -0.000000290 0.000000020 -0.000000026 29 6 0.000000098 -0.000000071 0.000000031 30 6 -0.000000019 -0.000000127 -0.000000007 31 6 -0.000000205 0.000000026 -0.000000131 32 1 -0.000000168 -0.000000155 -0.000000029 33 1 0.000000831 -0.000000829 0.000000474 34 1 -0.000000190 0.000000733 -0.000000247 35 1 0.000001160 0.000001235 0.000000061 36 1 0.000000316 -0.000000482 0.000000226 37 1 -0.000001221 0.000000341 -0.000000452 38 1 -0.000001123 0.000000295 -0.000000403 39 1 -0.000000981 0.000000262 -0.000000354 40 1 0.000000432 -0.000000225 0.000000185 41 1 0.000000279 -0.000000213 0.000000135 42 1 0.000000418 -0.000000887 0.000000347 43 1 -0.000000204 -0.000001005 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000482 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 0.000000040 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities 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= -1.36D-12 DEPred=-3.43D-12 R= 3.97D-01 Trust test= 3.97D-01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.46775662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 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0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 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0.00000 -0.00000 -0.00000 -0.00083 D96 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.283995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683732 5.295353 7.292374 2 9 0 -1.137258 7.903313 3.757326 3 9 0 3.818463 9.714439 3.897123 4 8 0 3.133852 5.686788 4.876760 5 1 0 3.390445 5.429202 3.965276 6 7 0 5.357707 7.367957 0.980747 7 7 0 4.538689 5.974584 2.543795 8 7 0 5.011181 7.105338 3.122096 9 7 0 2.005096 7.550186 8.468285 10 7 0 -0.404158 9.354702 15.459132 11 6 0 4.766622 6.183681 1.261123 12 6 0 5.489155 7.921419 2.171410 13 6 0 4.924869 7.275091 4.562744 14 6 0 3.516365 7.001180 5.052423 15 6 0 2.372899 8.051392 4.906466 16 6 0 1.033185 7.531622 4.539900 17 6 0 0.076980 8.365172 4.097086 18 6 0 0.271865 9.797760 4.214298 19 6 0 1.548586 10.216232 4.189072 20 6 0 2.585781 9.405067 4.366248 21 6 0 3.014530 7.630054 6.283710 22 6 0 2.263951 6.939209 7.351951 23 6 0 1.049606 5.495468 8.874045 24 6 0 1.314153 6.747661 9.348829 25 6 0 0.937955 7.291315 10.666854 26 6 0 0.268694 6.511994 11.616544 27 6 0 -0.078711 7.037697 12.848063 28 6 0 0.241597 8.363913 13.153340 29 6 0 0.910774 9.151746 12.213432 30 6 0 1.253382 8.616122 10.983740 31 6 0 -0.115843 8.912699 14.429329 32 1 0 4.496784 5.456316 0.509068 33 1 0 5.909620 8.892033 2.388625 34 1 0 0.829903 6.474761 4.644873 35 1 0 -0.578233 10.415042 4.498050 36 1 0 3.615480 8.436271 6.690834 37 1 0 0.527445 4.685076 9.359720 38 1 0 0.014836 5.481092 11.398242 39 1 0 -0.596947 6.426346 13.577660 40 1 0 1.158765 10.179903 12.450639 41 1 0 1.771587 9.219656 10.249401 42 1 0 5.255222 8.280351 4.805186 43 1 0 5.586393 6.550793 5.045178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163774 4.307099 0.981322 0.000000 6 N 7.591469 7.083823 4.047283 4.790696 4.066485 7 N 5.582216 6.116291 4.041873 2.738451 1.906965 8 N 5.633753 6.232461 2.971641 2.935215 2.479349 9 N 2.563262 5.673819 5.372878 4.200643 5.166706 10 N 9.355936 11.814238 12.314218 11.745540 12.724672 11 C 6.831495 6.636562 4.507079 3.998208 3.126587 12 C 6.899401 6.813575 2.997369 4.226103 3.719367 13 C 4.677094 6.147580 2.760001 2.414343 2.473607 14 C 3.359429 4.913992 2.964415 1.380145 1.915427 15 C 3.709887 3.696438 2.423664 2.484207 2.965994 16 C 3.605582 2.336963 3.596613 2.815971 3.210458 17 C 4.713311 1.342805 3.982361 4.138369 4.429034 18 C 5.633790 2.404866 3.561727 5.052714 5.373254 19 C 5.819261 3.570680 2.342941 4.847870 5.134023 20 C 5.125003 4.060427 1.354730 3.792968 4.076245 21 C 2.870411 4.867713 3.269062 2.402089 3.218726 22 C 1.744267 5.041730 4.696194 2.907208 3.875394 23 C 1.715764 6.063077 7.087738 4.512093 5.438743 24 C 2.544561 6.213683 6.692864 4.943294 5.918780 25 C 3.990885 7.240347 7.745845 6.397004 7.375182 26 C 4.709670 8.104306 9.079976 7.369857 8.334246 27 C 6.083391 9.193004 10.122857 8.699839 9.670894 28 C 6.771022 9.507811 10.014760 9.167001 10.146343 29 C 6.299686 8.789696 8.827925 8.412774 9.382866 30 C 4.983863 7.644889 7.616172 7.029394 7.998896 31 C 8.201207 10.768185 11.271598 10.593329 11.572606 32 H 7.345230 6.948482 5.483671 4.581204 3.629063 33 H 7.405470 7.246336 2.706448 4.916228 4.563252 34 H 3.021471 2.588092 4.470585 2.445987 2.848055 35 H 6.255872 2.677679 4.492537 6.023237 6.394752 36 H 3.736157 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281450 6.152277 38 H 4.435974 8.098029 9.415709 7.231895 8.163724 39 H 6.781258 9.945468 11.136435 9.495866 10.454258 40 H 7.123351 9.275143 8.969575 9.025115 9.977522 41 H 4.914456 7.234721 6.692230 6.572838 7.515216 42 H 5.277486 6.488757 2.223840 3.351403 3.508831 43 H 4.675124 6.978206 3.801613 2.605730 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633340 6.149485 0.000000 10 N 15.708910 14.235970 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206047 14.606470 13 C 3.609248 2.432408 1.453180 4.884056 12.306688 14 C 4.483705 2.896940 2.443663 3.775374 11.367020 15 C 4.978697 3.819161 3.322577 3.615667 10.989514 16 C 5.603199 4.324045 4.244566 4.046871 11.163297 17 C 6.212252 5.294759 5.184990 4.846567 11.415198 18 C 6.498121 5.967666 5.559061 5.113911 11.273845 19 C 5.737196 5.444193 4.775528 5.062397 11.470383 20 C 4.826490 4.347804 3.566403 4.539217 11.488879 21 C 5.803498 4.364700 3.775942 2.407843 9.942344 22 C 7.095589 5.405858 5.046438 1.298653 8.870163 23 C 9.185320 7.243985 7.167334 2.302057 7.769844 24 C 9.314498 7.569925 7.250389 1.377245 6.861856 25 C 10.647100 8.982380 8.576078 2.457541 5.387463 26 C 11.821628 10.041735 9.746737 3.742254 4.826925 27 C 13.057446 11.341452 10.977522 4.877228 3.506010 28 C 13.241545 11.693431 11.178496 5.071668 2.591397 29 C 12.211892 10.805462 10.181036 4.217660 3.507820 30 C 10.884083 9.434174 8.843583 2.833515 4.829293 31 C 14.601724 13.098210 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208672 33 H 2.146982 3.227234 2.130130 7.349023 14.522948 34 H 5.892760 4.291829 4.494392 4.141992 11.259003 35 H 7.542647 7.051217 6.639949 5.535680 11.013625 36 H 6.064795 4.910208 4.056507 2.556916 9.689378 37 H 10.036755 8.013098 8.054160 3.344691 7.737966 38 H 11.858782 9.955400 9.802867 4.102064 5.627721 39 H 13.965197 12.178876 11.884062 5.842889 3.486026 40 H 12.533817 11.280698 10.550629 4.846734 3.489228 41 H 10.109253 8.807026 8.109487 2.452352 5.647424 42 H 3.933103 3.308152 2.067124 4.951238 12.111538 43 H 4.152066 2.772475 2.082458 5.053923 12.336898 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074974 3.610953 1.516145 0.000000 15 C 4.744131 4.148310 2.689486 1.559411 0.000000 16 C 5.148386 5.061359 3.900197 2.590412 1.483026 17 C 5.898672 5.761665 4.990705 3.821323 2.454546 18 C 6.479634 5.908821 5.304311 4.364641 2.818376 19 C 5.932126 4.986503 4.493243 3.867052 2.425011 20 C 4.977469 3.930408 3.169659 2.667489 1.472953 21 C 5.512550 4.808292 2.595595 1.470846 1.576711 22 C 6.628150 6.180993 3.869493 2.619200 2.688721 23 C 8.499790 8.397628 6.063995 4.791332 4.901586 24 C 8.811844 8.385922 6.018476 4.834574 4.749237 25 C 10.215347 9.658313 7.290809 6.184998 5.984885 26 C 11.294861 10.883485 8.486364 7.339914 7.198790 27 C 12.588240 12.073649 9.681873 8.584748 8.372989 28 C 12.909457 12.179303 9.844638 8.843415 8.523558 29 C 11.984576 11.104840 8.841256 7.917959 7.532619 30 C 10.620212 9.802119 7.517138 6.550545 6.205280 31 C 14.306910 13.515000 11.200002 10.235878 9.880315 32 H 1.080490 3.134472 4.463574 4.897949 5.530137 33 H 3.148472 1.079844 2.882886 4.049546 4.422057 34 H 5.199255 5.469869 4.173250 2.767723 2.221494 35 H 7.546495 6.960216 6.336213 5.359805 3.803002 36 H 5.990079 4.919443 2.755286 2.180298 2.208191 37 H 9.263029 9.314734 7.004033 5.731560 5.879563 38 H 11.217588 11.002626 8.605282 7.405456 7.369536 39 H 13.435916 13.014546 10.605636 9.483113 9.308618 40 H 12.417395 11.380491 9.210883 8.390242 7.932164 41 H 9.948695 8.986638 6.786942 5.913921 5.502125 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185375 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636594 2.647859 22 C 3.126239 4.172572 4.688772 4.610252 3.885673 23 C 4.788634 5.656902 6.389667 6.669600 6.161577 24 C 4.880506 5.632738 6.062415 6.221658 5.788347 25 C 6.132404 6.712398 6.954237 7.133699 6.846964 26 C 7.190478 7.746823 8.098735 8.398026 8.142822 27 C 8.396776 8.852459 9.070984 9.366392 9.200280 28 C 8.689687 9.057749 9.053358 9.246480 9.153807 29 C 7.843652 8.196888 8.050570 8.119746 8.027958 30 C 6.538173 6.990916 6.941541 6.986774 6.796243 31 C 10.051291 10.348537 10.260629 10.456213 10.431050 32 H 5.705351 6.392964 7.101184 6.700083 5.841439 33 H 5.500757 6.100501 5.994807 4.900381 3.901551 34 H 1.081341 2.107277 3.396929 3.837039 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701232 2.720762 37 H 5.620432 6.437494 7.258114 7.640157 7.172853 38 H 7.230391 7.850392 8.385030 8.760483 8.453181 39 H 9.249869 9.700232 9.989686 10.349499 10.190812 40 H 8.343198 8.616574 8.292764 8.270838 8.245855 41 H 5.999425 6.438386 6.245466 6.145769 5.942119 42 H 4.296111 5.227121 5.242664 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704714 4.230319 32 H 6.345763 7.349120 9.047509 9.483569 10.918475 33 H 5.014561 6.460575 8.787324 8.611683 9.788198 34 H 2.965313 3.098464 4.346629 4.736684 6.078050 35 H 4.883921 5.320166 6.782433 6.368741 7.078886 36 H 1.084839 2.122475 4.471962 3.900313 4.928367 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141674 5.894733 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206919 7.346845 43 H 3.051761 4.063335 6.029625 6.067306 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654243 12.787017 11.411520 33 H 11.074255 12.194200 12.177211 11.026457 9.779197 34 H 6.994322 8.272533 8.735502 8.028442 6.704178 35 H 8.162354 9.021014 8.932709 7.958654 6.975321 36 H 6.258310 7.315362 7.290562 6.190834 4.903152 37 H 2.915105 4.250975 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730514 9.738330 8.632245 7.368988 43 H 8.453537 9.654817 9.879096 8.944844 7.635908 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127861 5.620332 6.061137 0.000000 35 H 10.054906 8.139824 6.990098 4.186910 0.000000 36 H 8.604305 6.918891 4.896918 3.974030 5.129430 37 H 6.632312 9.730596 9.760249 5.052151 7.595450 38 H 4.580447 11.775507 11.294078 6.874569 8.503425 39 H 2.671845 14.059700 13.176097 9.046156 9.917125 40 H 2.673134 13.268601 11.201490 8.646746 8.143471 41 H 4.596565 10.791826 8.889458 6.311256 6.326819 42 H 11.039580 5.196829 2.577239 4.782186 6.219359 43 H 11.231936 4.791808 3.555721 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622492 2.247661 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500082 6.336046 4.949237 4.294403 0.000000 41 H 4.083753 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484761 8.875014 10.707078 8.879314 43 H 3.185547 6.905731 8.517507 10.538142 9.360299 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982801 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186508 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985174410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000029 0.000019 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000767 0.000000163 -0.000000294 2 9 0.000000507 0.000001519 -0.000000194 3 9 0.000001136 -0.000000210 0.000000300 4 8 -0.000000511 -0.000000144 0.000000032 5 1 -0.000000496 -0.000000140 -0.000000246 6 7 0.000000379 -0.000000610 0.000000415 7 7 -0.000000363 -0.000000487 0.000000051 8 7 0.000000145 -0.000000631 0.000000167 9 7 -0.000000129 -0.000000131 -0.000000128 10 7 -0.000000159 0.000000033 -0.000000112 11 6 0.000000095 -0.000000083 -0.000000065 12 6 0.000000714 -0.000000667 0.000000130 13 6 0.000000136 -0.000000722 0.000000315 14 6 0.000000034 -0.000000508 0.000000036 15 6 0.000000395 0.000000106 0.000000425 16 6 0.000000047 0.000000583 -0.000000208 17 6 0.000000447 0.000001198 -0.000000213 18 6 0.000001104 0.000001035 0.000000094 19 6 0.000000855 0.000000209 0.000000287 20 6 0.000000822 0.000000433 0.000000091 21 6 -0.000000005 -0.000000179 0.000000021 22 6 -0.000000328 -0.000000051 0.000000012 23 6 -0.000000914 0.000000115 -0.000000255 24 6 -0.000000498 0.000000095 -0.000000240 25 6 -0.000000411 0.000000036 -0.000000138 26 6 -0.000000868 0.000000169 -0.000000183 27 6 -0.000000731 0.000000225 -0.000000298 28 6 -0.000000268 0.000000071 -0.000000117 29 6 0.000000076 -0.000000212 0.000000106 30 6 0.000000065 -0.000000037 0.000000086 31 6 -0.000000157 -0.000000051 -0.000000048 32 1 -0.000000224 -0.000000136 0.000000021 33 1 0.000000888 -0.000000865 0.000000466 34 1 -0.000000201 0.000000639 -0.000000208 35 1 0.000001275 0.000001164 0.000000047 36 1 0.000000341 -0.000000480 0.000000224 37 1 -0.000001243 0.000000288 -0.000000434 38 1 -0.000001168 0.000000279 -0.000000436 39 1 -0.000001038 0.000000288 -0.000000396 40 1 0.000000450 -0.000000240 0.000000181 41 1 0.000000316 -0.000000230 0.000000150 42 1 0.000000446 -0.000000821 0.000000334 43 1 -0.000000189 -0.000001014 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000085 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.55D-13 DEPred=-6.28D-12 R= 7.24D-02 Trust test= 7.24D-02 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.34908479D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13015 0.86985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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-0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.265261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683738 5.295352 7.292376 2 9 0 -1.137260 7.903300 3.757329 3 9 0 3.818455 9.714440 3.897118 4 8 0 3.133857 5.686788 4.876761 5 1 0 3.390449 5.429202 3.965277 6 7 0 5.357708 7.367959 0.980747 7 7 0 4.538689 5.974588 2.543795 8 7 0 5.011181 7.105342 3.122096 9 7 0 2.005096 7.550187 8.468285 10 7 0 -0.404157 9.354704 15.459131 11 6 0 4.766623 6.183684 1.261123 12 6 0 5.489157 7.921422 2.171410 13 6 0 4.924869 7.275096 4.562744 14 6 0 3.516366 7.001182 5.052424 15 6 0 2.372898 8.051391 4.906466 16 6 0 1.033184 7.531617 4.539901 17 6 0 0.076977 8.365163 4.097087 18 6 0 0.271858 9.797752 4.214298 19 6 0 1.548577 10.216227 4.189071 20 6 0 2.585775 9.405066 4.366246 21 6 0 3.014530 7.630056 6.283710 22 6 0 2.263953 6.939210 7.351952 23 6 0 1.049612 5.495467 8.874048 24 6 0 1.314155 6.747661 9.348829 25 6 0 0.937956 7.291316 10.666854 26 6 0 0.268674 6.512002 11.616535 27 6 0 -0.078731 7.037705 12.848054 28 6 0 0.241598 8.363914 13.153340 29 6 0 0.910795 9.151740 12.213440 30 6 0 1.253403 8.616116 10.983749 31 6 0 -0.115842 8.912700 14.429329 32 1 0 4.496785 5.456319 0.509068 33 1 0 5.909623 8.892036 2.388623 34 1 0 0.829906 6.474755 4.644876 35 1 0 -0.578242 10.415031 4.498051 36 1 0 3.615478 8.436274 6.690833 37 1 0 0.527454 4.685074 9.359723 38 1 0 0.014798 5.481106 11.398225 39 1 0 -0.596983 6.426359 13.577645 40 1 0 1.158801 10.179892 12.450654 41 1 0 1.771623 9.219644 10.249416 42 1 0 5.255219 8.280357 4.805184 43 1 0 5.586395 6.550801 5.045178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220727 0.000000 3 F 5.967674 5.278151 0.000000 4 O 2.844515 4.940495 4.201232 0.000000 5 H 3.741706 5.163773 4.307098 0.981322 0.000000 6 N 7.591470 7.083827 4.047282 4.790697 4.066486 7 N 5.582215 6.116289 4.041870 2.738451 1.906964 8 N 5.633753 6.232462 2.971640 2.935216 2.479349 9 N 2.563262 5.673817 5.372879 4.200643 5.166707 10 N 9.355936 11.814237 12.314220 11.745540 12.724672 11 C 6.831496 6.636563 4.507075 3.998209 3.126588 12 C 6.899403 6.813580 2.997370 4.226104 3.719368 13 C 4.677094 6.147580 2.760001 2.414343 2.473607 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484207 2.965994 16 C 3.605582 2.336963 3.596613 2.815971 3.210457 17 C 4.713310 1.342805 3.982360 4.138369 4.429033 18 C 5.633789 2.404866 3.561727 5.052714 5.373253 19 C 5.819260 3.570679 2.342941 4.847870 5.134022 20 C 5.125003 4.060427 1.354730 3.792968 4.076244 21 C 2.870411 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063075 7.087740 4.512093 5.438744 24 C 2.544561 6.213680 6.692866 4.943294 5.918780 25 C 3.990885 7.240344 7.745846 6.397004 7.375182 26 C 4.709670 8.104288 9.079976 7.369858 8.334247 27 C 6.083391 9.192988 10.122857 8.699840 9.670895 28 C 6.771022 9.507809 10.014762 9.167002 10.146343 29 C 6.299686 8.789708 8.827930 8.412774 9.382866 30 C 4.983863 7.644902 7.616177 7.029393 7.998895 31 C 8.201207 10.768184 11.271600 10.593329 11.572606 32 H 7.345231 6.948480 5.483667 4.581204 3.629063 33 H 7.405472 7.246344 2.706453 4.916230 4.563254 34 H 3.021470 2.588092 4.470585 2.445987 2.848054 35 H 6.255871 2.677679 4.492537 6.023237 6.394751 36 H 3.736156 5.610528 3.078920 3.329037 4.064698 37 H 2.446090 6.671962 8.121900 5.281450 6.152277 38 H 4.435974 8.097998 9.415707 7.231897 8.163726 39 H 6.781258 9.945444 11.136434 9.495868 10.454259 40 H 7.123351 9.275165 8.969581 9.025114 9.977521 41 H 4.914456 7.234747 6.692237 6.572836 7.515214 42 H 5.277486 6.488757 2.223841 3.351403 3.508831 43 H 4.675124 6.978206 3.801614 2.605730 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205879 6.633339 6.149486 0.000000 10 N 15.708911 14.235969 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206049 14.606471 13 C 3.609248 2.432408 1.453180 4.884056 12.306687 14 C 4.483706 2.896939 2.443663 3.775375 11.367020 15 C 4.978699 3.819159 3.322578 3.615666 10.989514 16 C 5.603202 4.324042 4.244566 4.046870 11.163296 17 C 6.212256 5.294756 5.184991 4.846566 11.415197 18 C 6.498125 5.967664 5.559062 5.113910 11.273844 19 C 5.737199 5.444190 4.775528 5.062396 11.470382 20 C 4.826491 4.347801 3.566403 4.539217 11.488879 21 C 5.803499 4.364699 3.775943 2.407843 9.942344 22 C 7.095590 5.405857 5.046439 1.298653 8.870163 23 C 9.185321 7.243985 7.167334 2.302057 7.769844 24 C 9.314499 7.569924 7.250389 1.377245 6.861856 25 C 10.647101 8.982379 8.576079 2.457541 5.387463 26 C 11.821630 10.041736 9.746739 3.742254 4.826925 27 C 13.057447 11.341452 10.977525 4.877228 3.506010 28 C 13.241545 11.693430 11.178496 5.071668 2.591397 29 C 12.211893 10.805459 10.181034 4.217660 3.507820 30 C 10.884083 9.434171 8.843581 2.833514 4.829293 31 C 14.601724 13.098209 12.546172 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208672 33 H 2.146982 3.227234 2.130130 7.349025 14.522949 34 H 5.892763 4.291827 4.494392 4.141991 11.259003 35 H 7.542651 7.051215 6.639950 5.535678 11.013623 36 H 6.064795 4.910208 4.056507 2.556916 9.689378 37 H 10.036756 8.013097 8.054160 3.344691 7.737967 38 H 11.858784 9.955403 9.802872 4.102064 5.627721 39 H 13.965199 12.178878 11.884066 5.842889 3.486026 40 H 12.533817 11.280695 10.550625 4.846734 3.489228 41 H 10.109252 8.807022 8.109482 2.452351 5.647424 42 H 3.933103 3.308152 2.067124 4.951238 12.111538 43 H 4.152065 2.772477 2.082459 5.053923 12.336897 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744131 4.148313 2.689486 1.559411 0.000000 16 C 5.148386 5.061363 3.900197 2.590412 1.483027 17 C 5.898672 5.761670 4.990705 3.821323 2.454547 18 C 6.479634 5.908826 5.304312 4.364641 2.818376 19 C 5.932125 4.986507 4.493242 3.867051 2.425010 20 C 4.977468 3.930411 3.169659 2.667489 1.472953 21 C 5.512550 4.808293 2.595595 1.470846 1.576711 22 C 6.628150 6.180995 3.869493 2.619200 2.688720 23 C 8.499791 8.397629 6.063995 4.791332 4.901585 24 C 8.811845 8.385923 6.018476 4.834574 4.749236 25 C 10.215347 9.658315 7.290809 6.184998 5.984885 26 C 11.294862 10.883488 8.486368 7.339916 7.198785 27 C 12.588240 12.073652 9.681877 8.584749 8.372984 28 C 12.909457 12.179305 9.844638 8.843415 8.523558 29 C 11.984575 11.104840 8.841252 7.917958 7.532622 30 C 10.620212 9.802119 7.517134 6.550544 6.205284 31 C 14.306910 13.515001 11.200001 10.235878 9.880314 32 H 1.080490 3.134472 4.463574 4.897949 5.530136 33 H 3.148471 1.079844 2.882886 4.049548 4.422063 34 H 5.199255 5.469873 4.173250 2.767723 2.221494 35 H 7.546495 6.960221 6.336214 5.359805 3.803002 36 H 5.990079 4.919444 2.755286 2.180298 2.208191 37 H 9.263030 9.314736 7.004033 5.731560 5.879562 38 H 11.217589 11.002630 8.605289 7.405458 7.369528 39 H 13.435917 13.014550 10.605642 9.483114 9.308612 40 H 12.417394 11.380489 9.210876 8.390240 7.932170 41 H 9.948694 8.986636 6.786934 5.913919 5.502133 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889200 3.185373 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636593 2.647859 22 C 3.126239 4.172571 4.688772 4.610251 3.885673 23 C 4.788632 5.656900 6.389665 6.669599 6.161577 24 C 4.880504 5.632736 6.062413 6.221657 5.788347 25 C 6.132403 6.712396 6.954235 7.133697 6.846964 26 C 7.190469 7.746809 8.098721 8.398015 8.142817 27 C 8.396768 8.852447 9.070971 9.366383 9.200275 28 C 8.689686 9.057748 9.053357 9.246479 9.153807 29 C 7.843659 8.196898 8.050581 8.119754 8.027964 30 C 6.538181 6.990927 6.941553 6.986783 6.796249 31 C 10.051291 10.348536 10.260628 10.456212 10.431050 32 H 5.705349 6.392962 7.101182 6.700080 5.841436 33 H 5.500763 6.100508 5.994815 4.900389 3.901557 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701233 2.720763 37 H 5.620432 6.437493 7.258113 7.640157 7.172854 38 H 7.230374 7.850367 8.385006 8.760466 8.453172 39 H 9.249856 9.700214 9.989666 10.349485 10.190805 40 H 8.343210 8.616592 8.292784 8.270853 8.245864 41 H 5.999441 6.438410 6.245491 6.145789 5.942131 42 H 4.296111 5.227121 5.242664 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953701 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345762 7.349120 9.047509 9.483569 10.918475 33 H 5.014564 6.460577 8.787326 8.611685 9.788201 34 H 2.965313 3.098463 4.346628 4.736682 6.078048 35 H 4.883920 5.320165 6.782431 6.368738 7.078883 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762176 4.151189 6.480617 6.206920 7.346845 43 H 3.051761 4.063335 6.029625 6.067306 7.332093 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654242 12.787017 11.411520 33 H 11.074259 12.194204 12.177213 11.026457 9.779197 34 H 6.994312 8.272525 8.735502 8.028447 6.704185 35 H 8.162336 9.020998 8.932706 7.958666 6.975335 36 H 6.258312 7.315364 7.290562 6.190832 4.903149 37 H 2.915104 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730517 9.738330 8.632241 7.368984 43 H 8.453544 9.654823 9.879095 8.944837 7.635900 31 32 33 34 35 31 C 0.000000 32 H 15.066406 0.000000 33 H 13.464221 4.163290 0.000000 34 H 10.127860 5.620331 6.061142 0.000000 35 H 10.054904 8.139822 6.990106 4.186910 0.000000 36 H 8.604305 6.918891 4.896920 3.974030 5.129430 37 H 6.632312 9.730596 9.760251 5.052150 7.595449 38 H 4.580447 11.775507 11.294083 6.874552 8.503395 39 H 2.671845 14.059699 13.176102 9.046144 9.917100 40 H 2.673134 13.268601 11.201488 8.646756 8.143495 41 H 4.596565 10.791826 8.889456 6.311270 6.326849 42 H 11.039580 5.196829 2.577239 4.782186 6.219359 43 H 11.231936 4.791809 3.555719 4.773910 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319421 4.699712 2.453090 0.000000 40 H 6.500078 6.336046 4.949237 4.294403 0.000000 41 H 4.083747 4.785587 4.287524 4.948721 2.478523 42 H 2.503743 7.484761 8.875022 10.707083 8.879306 43 H 3.185546 6.905731 8.517520 10.538152 9.360287 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982787 1.777256 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186509 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985015675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000018 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3123 2940. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000181 -0.000000279 2 9 0.000000324 0.000001462 -0.000000266 3 9 0.000000923 -0.000000248 0.000000409 4 8 -0.000000481 -0.000000123 -0.000000071 5 1 -0.000000508 -0.000000131 -0.000000141 6 7 0.000000430 -0.000000477 0.000000181 7 7 -0.000000160 -0.000000318 0.000000079 8 7 0.000000107 -0.000000676 0.000000036 9 7 -0.000000106 -0.000000121 -0.000000060 10 7 -0.000000124 -0.000000013 -0.000000136 11 6 -0.000000012 -0.000000331 0.000000125 12 6 0.000000586 -0.000000681 0.000000486 13 6 0.000000117 -0.000000724 0.000000240 14 6 -0.000000012 -0.000000329 0.000000045 15 6 0.000000267 0.000000176 0.000000144 16 6 0.000000218 0.000000633 -0.000000102 17 6 0.000000622 0.000001073 -0.000000101 18 6 0.000000927 0.000000904 0.000000063 19 6 0.000001175 0.000000524 0.000000228 20 6 0.000000976 0.000000091 0.000000169 21 6 0.000000046 -0.000000221 0.000000051 22 6 -0.000000260 -0.000000080 -0.000000074 23 6 -0.000000913 0.000000158 -0.000000290 24 6 -0.000000520 0.000000046 -0.000000173 25 6 -0.000000420 0.000000047 -0.000000125 26 6 -0.000000770 0.000000159 -0.000000239 27 6 -0.000000667 0.000000156 -0.000000248 28 6 -0.000000272 0.000000026 -0.000000113 29 6 0.000000035 -0.000000114 0.000000043 30 6 -0.000000021 -0.000000092 0.000000018 31 6 -0.000000207 0.000000036 0.000000042 32 1 -0.000000193 -0.000000147 -0.000000030 33 1 0.000000853 -0.000000842 0.000000439 34 1 -0.000000203 0.000000727 -0.000000229 35 1 0.000001216 0.000001225 0.000000049 36 1 0.000000309 -0.000000503 0.000000211 37 1 -0.000001247 0.000000304 -0.000000448 38 1 -0.000001090 0.000000263 -0.000000392 39 1 -0.000000955 0.000000259 -0.000000347 40 1 0.000000375 -0.000000208 0.000000160 41 1 0.000000236 -0.000000191 0.000000115 42 1 0.000000421 -0.000000884 0.000000333 43 1 -0.000000193 -0.000000996 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000056 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities 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= 5.37D-11 DEPred=-2.27D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.00686264D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45678 0.54322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 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 0.000017 0.000004 NO Predicted change in Energy=-1.749080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683754 5.295344 7.292383 2 9 0 -1.137259 7.903310 3.757346 3 9 0 3.818461 9.714436 3.897120 4 8 0 3.133855 5.686784 4.876759 5 1 0 3.390434 5.429203 3.965270 6 7 0 5.357710 7.367964 0.980742 7 7 0 4.538664 5.974598 2.543781 8 7 0 5.011176 7.105340 3.122089 9 7 0 2.005103 7.550182 8.468287 10 7 0 -0.404186 9.354717 15.459116 11 6 0 4.766602 6.183698 1.261110 12 6 0 5.489169 7.921417 2.171408 13 6 0 4.924870 7.275087 4.562738 14 6 0 3.516368 7.001176 5.052423 15 6 0 2.372903 8.051390 4.906473 16 6 0 1.033186 7.531620 4.539912 17 6 0 0.076980 8.365170 4.097101 18 6 0 0.271865 9.797758 4.214313 19 6 0 1.548586 10.216228 4.189082 20 6 0 2.585783 9.405065 4.366252 21 6 0 3.014539 7.630049 6.283712 22 6 0 2.263963 6.939204 7.351955 23 6 0 1.049625 5.495460 8.874053 24 6 0 1.314164 6.747656 9.348832 25 6 0 0.937958 7.291314 10.666854 26 6 0 0.268691 6.511996 11.616542 27 6 0 -0.078722 7.037703 12.848057 28 6 0 0.241586 8.363919 13.153332 29 6 0 0.910769 9.151749 12.213427 30 6 0 1.253385 8.616121 10.983739 31 6 0 -0.115864 8.912709 14.429317 32 1 0 4.496750 5.456343 0.509051 33 1 0 5.909653 8.892021 2.388628 34 1 0 0.829905 6.474759 4.644886 35 1 0 -0.578230 10.415040 4.498071 36 1 0 3.615492 8.436264 6.690835 37 1 0 0.527469 4.685066 9.359730 38 1 0 0.014833 5.481094 11.398240 39 1 0 -0.596963 6.426354 13.577652 40 1 0 1.158759 10.179907 12.450633 41 1 0 1.771595 9.219653 10.249401 42 1 0 5.255225 8.280346 4.805182 43 1 0 5.586396 6.550787 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163763 4.307095 0.981322 0.000000 6 N 7.591477 7.083837 4.047280 4.790704 4.066494 7 N 5.582214 6.116271 4.041856 2.738450 1.906965 8 N 5.633753 6.232461 2.971637 2.935218 2.479353 9 N 2.563262 5.673808 5.372879 4.200644 5.166706 10 N 9.355936 11.814203 12.314215 11.745542 12.724673 11 C 6.831499 6.636553 4.507064 3.998212 3.126593 12 C 6.899407 6.813595 2.997376 4.226110 3.719375 13 C 4.677091 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423666 2.484208 2.965990 16 C 3.605588 2.336963 3.596613 2.815971 3.210450 17 C 4.713319 1.342805 3.982360 4.138369 4.429024 18 C 5.633798 2.404867 3.561727 5.052715 5.373246 19 C 5.819265 3.570679 2.342941 4.847869 5.134014 20 C 5.125007 4.060428 1.354729 3.792969 4.076239 21 C 2.870410 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041728 4.696197 2.907209 3.875393 23 C 1.715764 6.063077 7.087741 4.512093 5.438743 24 C 2.544561 6.213672 6.692866 4.943295 5.918780 25 C 3.990885 7.240329 7.745845 6.397005 7.375183 26 C 4.709670 8.104283 9.079976 7.369858 8.334247 27 C 6.083391 9.192976 10.122856 8.699841 9.670896 28 C 6.771021 9.507782 10.014759 9.167003 10.146344 29 C 6.299686 8.789671 8.827925 8.412776 9.382866 30 C 4.983863 7.644869 7.616172 7.029395 7.998896 31 C 8.201207 10.768152 11.271596 10.593330 11.572607 32 H 7.345234 6.948463 5.483652 4.581207 3.629066 33 H 7.405479 7.246372 2.706473 4.916237 4.563263 34 H 3.021476 2.588092 4.470585 2.445987 2.848048 35 H 6.255880 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671965 8.121902 5.281450 6.152277 38 H 4.435974 8.098006 9.415709 7.231896 8.163726 39 H 6.781258 9.945438 11.136434 9.495868 10.454259 40 H 7.123350 9.275118 8.969574 9.025116 9.977522 41 H 4.914456 7.234706 6.692231 6.572839 7.515215 42 H 5.277482 6.488758 2.223844 3.351403 3.508834 43 H 4.675119 6.978205 3.801616 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149487 0.000000 10 N 15.708913 14.235970 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206053 14.606476 13 C 3.609248 2.432409 1.453180 4.884059 12.306695 14 C 4.483710 2.896935 2.443663 3.775375 11.367021 15 C 4.978705 3.819148 3.322578 3.615661 10.989502 16 C 5.603211 4.324029 4.244566 4.046863 11.163276 17 C 6.212264 5.294738 5.184989 4.846558 11.415169 18 C 6.498130 5.967646 5.559059 5.113902 11.273815 19 C 5.737201 5.444171 4.775524 5.062391 11.470361 20 C 4.826493 4.347786 3.566400 4.539214 11.488867 21 C 5.803501 4.364694 3.775942 2.407843 9.942343 22 C 7.095594 5.405854 5.046439 1.298653 8.870162 23 C 9.185327 7.243984 7.167335 2.302057 7.769844 24 C 9.314504 7.569923 7.250391 1.377245 6.861855 25 C 10.647105 8.982379 8.576081 2.457541 5.387463 26 C 11.821634 10.041735 9.746741 3.742254 4.826925 27 C 13.057451 11.341452 10.977527 4.877228 3.506010 28 C 13.241548 11.693430 11.178500 5.071668 2.591397 29 C 12.211895 10.805459 10.181039 4.217660 3.507820 30 C 10.884086 9.434171 8.843585 2.833515 4.829292 31 C 14.601727 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208668 33 H 2.146982 3.227234 2.130130 7.349033 14.522957 34 H 5.892774 4.291817 4.494394 4.141982 11.258983 35 H 7.542656 7.051197 6.639948 5.535669 11.013586 36 H 6.064796 4.910204 4.056506 2.556918 9.689382 37 H 10.036762 8.013097 8.054162 3.344692 7.737967 38 H 11.858789 9.955402 9.802872 4.102064 5.627721 39 H 13.965203 12.178877 11.884067 5.842889 3.486026 40 H 12.533818 11.280695 10.550631 4.846734 3.489227 41 H 10.109254 8.807022 8.109488 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951239 12.111545 43 H 4.152064 2.772485 2.082460 5.053929 12.336913 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744127 4.148323 2.689487 1.559411 0.000000 16 C 5.148381 5.061376 3.900197 2.590412 1.483027 17 C 5.898663 5.761684 4.990705 3.821323 2.454547 18 C 6.479622 5.908839 5.304312 4.364642 2.818377 19 C 5.932111 4.986518 4.493242 3.867051 2.425010 20 C 4.977457 3.930420 3.169660 2.667490 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628151 6.181000 3.869493 2.619200 2.688719 23 C 8.499794 8.397634 6.063995 4.791332 4.901585 24 C 8.811846 8.385928 6.018478 4.834574 4.749232 25 C 10.215348 9.658320 7.290813 6.184999 5.984878 26 C 11.294864 10.883492 8.486369 7.339916 7.198782 27 C 12.588242 12.073656 9.681879 8.584749 8.372979 28 C 12.909457 12.179310 9.844644 8.843416 8.523548 29 C 11.984574 11.104846 8.841261 7.917960 7.532609 30 C 10.620211 9.802124 7.517142 6.550546 6.205272 31 C 14.306909 13.515006 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049556 4.422081 34 H 5.199254 5.469886 4.173250 2.767722 2.221494 35 H 7.546483 6.960233 6.336214 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208190 37 H 9.263033 9.314741 7.004032 5.731560 5.879563 38 H 11.217592 11.002634 8.605287 7.405457 7.369529 39 H 13.435919 13.014554 10.605643 9.483114 9.308609 40 H 12.417392 11.380496 9.210888 8.390242 7.932155 41 H 9.948692 8.986643 6.786945 5.913921 5.502117 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889204 3.185368 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172570 4.688772 4.610251 3.885673 23 C 4.788633 5.656902 6.389668 6.669600 6.161579 24 C 4.880498 5.632730 6.062408 6.221653 5.788345 25 C 6.132392 6.712384 6.954223 7.133689 6.846959 26 C 7.190464 7.746805 8.098718 8.398013 8.142816 27 C 8.396760 8.852437 9.070962 9.366376 9.200272 28 C 8.689670 9.057726 9.053335 9.246463 9.153798 29 C 7.843637 8.196868 8.050549 8.119731 8.027950 30 C 6.538160 6.990900 6.941525 6.986762 6.796237 31 C 10.051272 10.348511 10.260602 10.456193 10.431040 32 H 5.705339 6.392945 7.101163 6.700060 5.841421 33 H 5.500785 6.100534 5.994842 4.900414 3.901579 34 H 1.081341 2.107277 3.396929 3.837037 3.427454 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377975 3.701235 2.720764 37 H 5.620433 6.437496 7.258117 7.640159 7.172856 38 H 7.230378 7.850374 8.385014 8.760471 8.453176 39 H 9.249852 9.700209 9.989662 10.349482 10.190804 40 H 8.343183 8.616554 8.292742 8.270822 8.245846 41 H 5.999415 6.438374 6.245453 6.145760 5.942114 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047511 9.483569 10.918474 33 H 5.014572 6.460585 8.787333 8.611693 9.788208 34 H 2.965312 3.098460 4.346626 4.736674 6.078037 35 H 4.883921 5.320165 6.782434 6.368732 7.078868 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944419 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346848 43 H 3.051762 4.063336 6.029625 6.067311 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654240 12.787013 11.411516 33 H 11.074265 12.194211 12.177221 11.026466 9.779206 34 H 6.994307 8.272516 8.735485 8.028426 6.704165 35 H 8.162332 9.020986 8.932678 7.958627 6.975300 36 H 6.258312 7.315366 7.290566 6.190837 4.903154 37 H 2.915105 4.250976 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624802 9.730519 9.738335 8.632250 7.368991 43 H 8.453547 9.654830 9.879108 8.944855 7.635916 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464229 4.163290 0.000000 34 H 10.127842 5.620326 6.061163 0.000000 35 H 10.054872 8.139802 6.990133 4.186910 0.000000 36 H 8.604309 6.918887 4.896924 3.974029 5.129432 37 H 6.632312 9.730600 9.760257 5.052150 7.595452 38 H 4.580447 11.775510 11.294088 6.874554 8.503404 39 H 2.671845 14.059700 13.176108 9.046138 9.917095 40 H 2.673134 13.268595 11.201499 8.646730 8.143443 41 H 4.596565 10.791821 8.889467 6.311245 6.326803 42 H 11.039586 5.196828 2.577237 4.782186 6.219360 43 H 11.231951 4.791815 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319421 4.699713 2.453090 0.000000 40 H 6.500085 6.336046 4.949236 4.294403 0.000000 41 H 4.083755 4.785587 4.287525 4.948721 2.478523 42 H 2.503742 7.484759 8.875018 10.707083 8.879318 43 H 3.185547 6.905730 8.517517 10.538155 9.360310 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982808 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987426740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2481 2399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2065 698. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000889 0.000000029 -0.000000311 2 9 0.000000519 0.000001530 -0.000000243 3 9 0.000001244 -0.000000272 0.000000297 4 8 -0.000000518 -0.000000134 -0.000000187 5 1 -0.000000467 -0.000000097 -0.000000076 6 7 0.000000387 -0.000000541 0.000000406 7 7 -0.000000138 -0.000000585 -0.000000050 8 7 0.000000212 -0.000000476 0.000000533 9 7 -0.000000195 -0.000000103 0.000000089 10 7 -0.000000153 0.000000060 0.000000168 11 6 0.000000058 -0.000000273 0.000000022 12 6 0.000000436 -0.000000617 -0.000000042 13 6 0.000000062 -0.000000735 0.000000173 14 6 -0.000000065 -0.000000203 0.000000065 15 6 0.000000462 0.000000027 -0.000000097 16 6 0.000000131 0.000000670 -0.000000100 17 6 0.000000313 0.000001020 -0.000000110 18 6 0.000001157 0.000000926 0.000000083 19 6 0.000001136 0.000000525 0.000000197 20 6 0.000000558 0.000000135 0.000000356 21 6 0.000000102 -0.000000261 0.000000109 22 6 -0.000000262 -0.000000087 0.000000004 23 6 -0.000000911 0.000000235 -0.000000371 24 6 -0.000000466 0.000000059 -0.000000160 25 6 -0.000000453 0.000000018 -0.000000165 26 6 -0.000000798 0.000000181 -0.000000321 27 6 -0.000000737 0.000000240 -0.000000221 28 6 -0.000000292 0.000000030 0.000000003 29 6 0.000000096 -0.000000140 0.000000098 30 6 0.000000005 -0.000000102 0.000000042 31 6 -0.000000134 -0.000000082 -0.000000387 32 1 -0.000000160 -0.000000158 0.000000016 33 1 0.000000825 -0.000000809 0.000000519 34 1 -0.000000179 0.000000660 -0.000000236 35 1 0.000001192 0.000001190 0.000000045 36 1 0.000000325 -0.000000442 0.000000228 37 1 -0.000001224 0.000000345 -0.000000449 38 1 -0.000001166 0.000000306 -0.000000421 39 1 -0.000001011 0.000000279 -0.000000387 40 1 0.000000465 -0.000000253 0.000000192 41 1 0.000000309 -0.000000233 0.000000149 42 1 0.000000435 -0.000000828 0.000000362 43 1 -0.000000210 -0.000001033 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000075 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities 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= -6.00D-11 DEPred=-1.75D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.26359202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55762 0.44238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 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-0.00000 -0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.311913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683737 5.295351 7.292376 2 9 0 -1.137257 7.903307 3.757329 3 9 0 3.818461 9.714440 3.897125 4 8 0 3.133856 5.686787 4.876760 5 1 0 3.390449 5.429201 3.965276 6 7 0 5.357700 7.367961 0.980745 7 7 0 4.538690 5.974585 2.543794 8 7 0 5.011180 7.105340 3.122095 9 7 0 2.005099 7.550184 8.468286 10 7 0 -0.404165 9.354707 15.459127 11 6 0 4.766620 6.183683 1.261121 12 6 0 5.489150 7.921423 2.171408 13 6 0 4.924870 7.275092 4.562743 14 6 0 3.516367 7.001180 5.052424 15 6 0 2.372900 8.051391 4.906468 16 6 0 1.033186 7.531620 4.539902 17 6 0 0.076980 8.365168 4.097089 18 6 0 0.271863 9.797757 4.214302 19 6 0 1.548583 10.216230 4.189075 20 6 0 2.585780 9.405067 4.366250 21 6 0 3.014533 7.630053 6.283711 22 6 0 2.263955 6.939208 7.351953 23 6 0 1.049611 5.495466 8.874047 24 6 0 1.314157 6.747659 9.348830 25 6 0 0.937957 7.291314 10.666854 26 6 0 0.268683 6.511998 11.616539 27 6 0 -0.078723 7.037702 12.848057 28 6 0 0.241595 8.363915 13.153338 29 6 0 0.910784 9.151744 12.213435 30 6 0 1.253394 8.616118 10.983744 31 6 0 -0.115848 8.912702 14.429326 32 1 0 4.496782 5.456318 0.509067 33 1 0 5.909612 8.892038 2.388621 34 1 0 0.829906 6.474758 4.644875 35 1 0 -0.578235 10.415037 4.498055 36 1 0 3.615482 8.436271 6.690834 37 1 0 0.527451 4.685074 9.359722 38 1 0 0.014817 5.481099 11.398233 39 1 0 -0.596968 6.426354 13.577651 40 1 0 1.158782 10.179898 12.450645 41 1 0 1.771608 9.219649 10.249409 42 1 0 5.255223 8.280353 4.805185 43 1 0 5.586396 6.550795 5.045175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220728 0.000000 3 F 5.967673 5.278152 0.000000 4 O 2.844515 4.940495 4.201233 0.000000 5 H 3.741707 5.163774 4.307100 0.981322 0.000000 6 N 7.591469 7.083818 4.047282 4.790695 4.066484 7 N 5.582217 6.116291 4.041875 2.738451 1.906965 8 N 5.633754 6.232460 2.971642 2.935215 2.479348 9 N 2.563262 5.673819 5.372876 4.200643 5.166707 10 N 9.355936 11.814231 12.314214 11.745541 12.724672 11 C 6.831495 6.636560 4.507080 3.998208 3.126587 12 C 6.899401 6.813571 2.997368 4.226102 3.719366 13 C 4.677095 6.147579 2.760001 2.414343 2.473606 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709887 3.696438 2.423665 2.484207 2.965995 16 C 3.605583 2.336963 3.596613 2.815971 3.210459 17 C 4.713311 1.342804 3.982361 4.138369 4.429035 18 C 5.633789 2.404866 3.561727 5.052714 5.373254 19 C 5.819260 3.570680 2.342941 4.847870 5.134023 20 C 5.125003 4.060427 1.354730 3.792968 4.076245 21 C 2.870411 4.867713 3.269061 2.402089 3.218727 22 C 1.744267 5.041731 4.696194 2.907209 3.875394 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213681 6.692863 4.943295 5.918781 25 C 3.990885 7.240344 7.745843 6.397005 7.375183 26 C 4.709671 8.104295 9.079973 7.369858 8.334248 27 C 6.083392 9.192992 10.122854 8.699840 9.670896 28 C 6.771022 9.507806 10.014757 9.167002 10.146344 29 C 6.299686 8.789698 8.827923 8.412774 9.382866 30 C 4.983863 7.644893 7.616170 7.029394 7.998896 31 C 8.201207 10.768179 11.271594 10.593329 11.572607 32 H 7.345231 6.948479 5.483673 4.581204 3.629062 33 H 7.405470 7.246331 2.706445 4.916227 4.563251 34 H 3.021471 2.588092 4.470586 2.445987 2.848056 35 H 6.255872 2.677679 4.492537 6.023236 6.394752 36 H 3.736157 5.610528 3.078917 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152278 38 H 4.435974 8.098011 9.415706 7.231897 8.163727 39 H 6.781259 9.945452 11.136431 9.495868 10.454260 40 H 7.123350 9.275150 8.969573 9.025115 9.977521 41 H 4.914456 7.234732 6.692230 6.572837 7.515215 42 H 5.277486 6.488757 2.223840 3.351403 3.508830 43 H 4.675125 6.978205 3.801614 2.605730 2.691902 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633340 6.149486 0.000000 10 N 15.708908 14.235971 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206047 14.606470 13 C 3.609249 2.432408 1.453180 4.884057 12.306689 14 C 4.483704 2.896941 2.443662 3.775375 11.367020 15 C 4.978695 3.819162 3.322577 3.615666 10.989511 16 C 5.603196 4.324045 4.244565 4.046871 11.163293 17 C 6.212248 5.294759 5.184989 4.846567 11.415192 18 C 6.498117 5.967667 5.559060 5.113910 11.273837 19 C 5.737193 5.444194 4.775527 5.062396 11.470376 20 C 4.826488 4.347805 3.566403 4.539216 11.488874 21 C 5.803497 4.364700 3.775943 2.407842 9.942343 22 C 7.095588 5.405858 5.046439 1.298653 8.870162 23 C 9.185319 7.243986 7.167334 2.302057 7.769844 24 C 9.314497 7.569925 7.250390 1.377245 6.861855 25 C 10.647099 8.982381 8.576079 2.457541 5.387463 26 C 11.821628 10.041737 9.746739 3.742254 4.826925 27 C 13.057445 11.341454 10.977524 4.877228 3.506010 28 C 13.241543 11.693432 11.178497 5.071667 2.591397 29 C 12.211890 10.805462 10.181036 4.217660 3.507820 30 C 10.884081 9.434173 8.843582 2.833514 4.829293 31 C 14.601722 13.098211 12.546173 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208671 33 H 2.146982 3.227234 2.130130 7.349022 14.522946 34 H 5.892757 4.291829 4.494391 4.141991 11.259000 35 H 7.542643 7.051218 6.639949 5.535678 11.013615 36 H 6.064794 4.910209 4.056507 2.556916 9.689378 37 H 10.036755 8.013099 8.054161 3.344691 7.737967 38 H 11.858782 9.955403 9.802871 4.102064 5.627721 39 H 13.965197 12.178878 11.884065 5.842889 3.486026 40 H 12.533815 11.280697 10.550627 4.846734 3.489228 41 H 10.109250 8.807025 8.109485 2.452351 5.647423 42 H 3.933103 3.308152 2.067124 4.951238 12.111540 43 H 4.152067 2.772474 2.082458 5.053925 12.336901 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744131 4.148308 2.689486 1.559411 0.000000 16 C 5.148385 5.061357 3.900197 2.590412 1.483027 17 C 5.898670 5.761661 4.990705 3.821323 2.454547 18 C 6.479633 5.908818 5.304311 4.364641 2.818376 19 C 5.932125 4.986501 4.493243 3.867052 2.425011 20 C 4.977469 3.930406 3.169660 2.667489 1.472953 21 C 5.512550 4.808291 2.595596 1.470846 1.576711 22 C 6.628150 6.180993 3.869493 2.619200 2.688720 23 C 8.499790 8.397628 6.063996 4.791332 4.901585 24 C 8.811844 8.385921 6.018477 4.834574 4.749235 25 C 10.215347 9.658313 7.290810 6.184998 5.984884 26 C 11.294862 10.883486 8.486367 7.339916 7.198786 27 C 12.588240 12.073650 9.681877 8.584749 8.372985 28 C 12.909457 12.179303 9.844639 8.843415 8.523556 29 C 11.984575 11.104839 8.841256 7.917959 7.532618 30 C 10.620212 9.802117 7.517137 6.550545 6.205280 31 C 14.306909 13.514999 11.200003 10.235878 9.880312 32 H 1.080490 3.134472 4.463573 4.897949 5.530137 33 H 3.148472 1.079844 2.882886 4.049544 4.422055 34 H 5.199253 5.469866 4.173250 2.767723 2.221494 35 H 7.546494 6.960213 6.336214 5.359805 3.803002 36 H 5.990079 4.919443 2.755287 2.180298 2.208191 37 H 9.263029 9.314734 7.004035 5.731560 5.879562 38 H 11.217589 11.002628 8.605287 7.405458 7.369531 39 H 13.435917 13.014548 10.605641 9.483114 9.308613 40 H 12.417394 11.380488 9.210880 8.390240 7.932165 41 H 9.948693 8.986635 6.786939 5.913920 5.502127 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641268 3.735094 4.062466 3.636594 2.647859 22 C 3.126239 4.172572 4.688772 4.610252 3.885673 23 C 4.788633 5.656901 6.389665 6.669598 6.161577 24 C 4.880505 5.632737 6.062413 6.221656 5.788345 25 C 6.132402 6.712395 6.954233 7.133695 6.846961 26 C 7.190472 7.746814 8.098724 8.398017 8.142817 27 C 8.396770 8.852449 9.070973 9.366383 9.200274 28 C 8.689684 9.057745 9.053352 9.246474 9.153803 29 C 7.843653 8.196890 8.050570 8.119745 8.027957 30 C 6.538175 6.990919 6.941543 6.986775 6.796243 31 C 10.051287 10.348531 10.260622 10.456206 10.431046 32 H 5.705349 6.392962 7.101183 6.700082 5.841439 33 H 5.500753 6.100496 5.994802 4.900377 3.901548 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377972 3.701233 2.720762 37 H 5.620432 6.437493 7.258112 7.640156 7.172852 38 H 7.230382 7.850378 8.385015 8.760472 8.453175 39 H 9.249860 9.700219 9.989671 10.349488 10.190805 40 H 8.343201 8.616579 8.292768 8.270840 8.245855 41 H 5.999431 6.438396 6.245475 6.145775 5.942122 42 H 4.296111 5.227121 5.242664 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345763 7.349120 9.047509 9.483569 10.918475 33 H 5.014560 6.460574 8.787324 8.611682 9.788198 34 H 2.965314 3.098464 4.346628 4.736683 6.078048 35 H 4.883921 5.320166 6.782431 6.368738 7.078881 36 H 1.084839 2.122475 4.471962 3.900314 4.928367 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449543 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480618 6.206920 7.346846 43 H 3.051762 4.063336 6.029627 6.067308 7.332096 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654242 12.787016 11.411519 33 H 11.074256 12.194200 12.177210 11.026454 9.779194 34 H 6.994316 8.272527 8.735500 8.028442 6.704180 35 H 8.162341 9.021000 8.932701 7.958654 6.975324 36 H 6.258311 7.315363 7.290562 6.190833 4.903150 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730517 9.738332 8.632245 7.368987 43 H 8.453543 9.654824 9.879099 8.944844 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464218 4.163290 0.000000 34 H 10.127858 5.620330 6.061134 0.000000 35 H 10.054897 8.139823 6.990093 4.186910 0.000000 36 H 8.604305 6.918891 4.896917 3.974030 5.129431 37 H 6.632312 9.730596 9.760248 5.052150 7.595447 38 H 4.580447 11.775508 11.294079 6.874560 8.503406 39 H 2.671844 14.059700 13.176098 9.046148 9.917106 40 H 2.673134 13.268600 11.201486 8.646749 8.143477 41 H 4.596565 10.791826 8.889454 6.311262 6.326831 42 H 11.039582 5.196829 2.577239 4.782186 6.219360 43 H 11.231940 4.791808 3.555723 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622495 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500079 6.336046 4.949236 4.294403 0.000000 41 H 4.083749 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875019 10.707082 8.879311 43 H 3.185548 6.905733 8.517517 10.538151 9.360296 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982796 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3986110607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000014 0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3443 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1952 63. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000791 0.000000204 -0.000000266 2 9 0.000000298 0.000001456 -0.000000270 3 9 0.000000844 -0.000000267 0.000000408 4 8 -0.000000462 -0.000000112 -0.000000057 5 1 -0.000000533 -0.000000163 -0.000000165 6 7 0.000000497 -0.000000468 0.000000216 7 7 -0.000000229 -0.000000261 0.000000119 8 7 0.000000165 -0.000000655 -0.000000054 9 7 -0.000000131 -0.000000112 -0.000000099 10 7 -0.000000115 -0.000000018 -0.000000153 11 6 -0.000000018 -0.000000341 0.000000089 12 6 0.000000563 -0.000000700 0.000000538 13 6 0.000000125 -0.000000692 0.000000255 14 6 -0.000000041 -0.000000391 0.000000108 15 6 0.000000288 0.000000259 0.000000217 16 6 0.000000204 0.000000613 -0.000000127 17 6 0.000000638 0.000001023 -0.000000084 18 6 0.000000926 0.000000994 0.000000019 19 6 0.000001210 0.000000411 0.000000261 20 6 0.000001032 0.000000154 0.000000128 21 6 0.000000075 -0.000000193 0.000000030 22 6 -0.000000297 -0.000000069 -0.000000111 23 6 -0.000000919 0.000000161 -0.000000266 24 6 -0.000000536 0.000000019 -0.000000180 25 6 -0.000000433 0.000000050 -0.000000129 26 6 -0.000000813 0.000000167 -0.000000232 27 6 -0.000000710 0.000000175 -0.000000277 28 6 -0.000000275 0.000000031 -0.000000106 29 6 0.000000069 -0.000000135 0.000000070 30 6 0.000000018 -0.000000090 0.000000029 31 6 -0.000000212 0.000000032 0.000000053 32 1 -0.000000206 -0.000000158 -0.000000044 33 1 0.000000864 -0.000000892 0.000000428 34 1 -0.000000196 0.000000725 -0.000000230 35 1 0.000001199 0.000001231 0.000000070 36 1 0.000000314 -0.000000530 0.000000203 37 1 -0.000001229 0.000000301 -0.000000444 38 1 -0.000001124 0.000000272 -0.000000413 39 1 -0.000000992 0.000000271 -0.000000369 40 1 0.000000422 -0.000000223 0.000000176 41 1 0.000000284 -0.000000208 0.000000136 42 1 0.000000420 -0.000000887 0.000000329 43 1 -0.000000195 -0.000000986 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001456 RMS 0.000000485 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 0.000000039 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 5.00D-12 DEPred=-2.31D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.14979666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90258 0.09742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 -0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.604818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295348 7.292381 2 9 0 -1.137260 7.903302 3.757337 3 9 0 3.818456 9.714438 3.897117 4 8 0 3.133856 5.686786 4.876760 5 1 0 3.390440 5.429203 3.965273 6 7 0 5.357712 7.367963 0.980745 7 7 0 4.538674 5.974595 2.543787 8 7 0 5.011179 7.105342 3.122092 9 7 0 2.005099 7.550185 8.468286 10 7 0 -0.404171 9.354711 15.459124 11 6 0 4.766612 6.183693 1.261116 12 6 0 5.489166 7.921420 2.171410 13 6 0 4.924869 7.275092 4.562741 14 6 0 3.516367 7.001179 5.052423 15 6 0 2.372899 8.051390 4.906470 16 6 0 1.033184 7.531617 4.539907 17 6 0 0.076977 8.365164 4.097094 18 6 0 0.271859 9.797753 4.214304 19 6 0 1.548579 10.216226 4.189075 20 6 0 2.585778 9.405065 4.366248 21 6 0 3.014534 7.630053 6.283711 22 6 0 2.263958 6.939207 7.351953 23 6 0 1.049621 5.495463 8.874051 24 6 0 1.314160 6.747659 9.348831 25 6 0 0.937957 7.291315 10.666854 26 6 0 0.268678 6.512001 11.616537 27 6 0 -0.078730 7.037706 12.848054 28 6 0 0.241592 8.363917 13.153336 29 6 0 0.910787 9.151743 12.213436 30 6 0 1.253399 8.616117 10.983746 31 6 0 -0.115853 8.912705 14.429324 32 1 0 4.496766 5.456334 0.509059 33 1 0 5.909642 8.892027 2.388627 34 1 0 0.829905 6.474755 4.644882 35 1 0 -0.578238 10.415033 4.498059 36 1 0 3.615485 8.436270 6.690833 37 1 0 0.527465 4.685069 9.359728 38 1 0 0.014807 5.481103 11.398229 39 1 0 -0.596981 6.426359 13.577645 40 1 0 1.158788 10.179897 12.450647 41 1 0 1.771617 9.219646 10.249412 42 1 0 5.255221 8.280353 4.805183 43 1 0 5.586396 6.550795 5.045173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220732 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163765 4.307096 0.981322 0.000000 6 N 7.591475 7.083835 4.047280 4.790702 4.066492 7 N 5.582214 6.116277 4.041860 2.738450 1.906965 8 N 5.633753 6.232461 2.971638 2.935217 2.479353 9 N 2.563262 5.673812 5.372880 4.200643 5.166706 10 N 9.355936 11.814221 12.314219 11.745541 12.724672 11 C 6.831498 6.636557 4.507067 3.998211 3.126591 12 C 6.899406 6.813590 2.997374 4.226108 3.719373 13 C 4.677092 6.147580 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965991 16 C 3.605585 2.336963 3.596613 2.815971 3.210452 17 C 4.713315 1.342805 3.982360 4.138369 4.429027 18 C 5.633795 2.404867 3.561727 5.052715 5.373248 19 C 5.819263 3.570679 2.342941 4.847869 5.134016 20 C 5.125006 4.060428 1.354729 3.792968 4.076241 21 C 2.870410 4.867713 3.269064 2.402090 3.218726 22 C 1.744267 5.041729 4.696197 2.907209 3.875394 23 C 1.715764 6.063077 7.087741 4.512093 5.438743 24 C 2.544561 6.213676 6.692867 4.943295 5.918780 25 C 3.990885 7.240337 7.745847 6.397005 7.375182 26 C 4.709670 8.104283 9.079976 7.369858 8.334247 27 C 6.083391 9.192980 10.122857 8.699840 9.670895 28 C 6.771022 9.507797 10.014762 9.167002 10.146343 29 C 6.299686 8.789693 8.827929 8.412775 9.382866 30 C 4.983863 7.644890 7.616176 7.029394 7.998895 31 C 8.201207 10.768169 11.271599 10.593329 11.572606 32 H 7.345233 6.948469 5.483657 4.581206 3.629065 33 H 7.405477 7.246363 2.706466 4.916235 4.563260 34 H 3.021473 2.588092 4.470585 2.445987 2.848050 35 H 6.255877 2.677680 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078923 3.329037 4.064698 37 H 2.446090 6.671965 8.121902 5.281450 6.152276 38 H 4.435974 8.097996 9.415708 7.231897 8.163726 39 H 6.781258 9.945437 11.136434 9.495868 10.454259 40 H 7.123350 9.275148 8.969580 9.025115 9.977521 41 H 4.914456 7.234734 6.692237 6.572837 7.515215 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605730 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205881 6.633338 6.149487 0.000000 10 N 15.708912 14.235969 13.659722 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606474 13 C 3.609248 2.432409 1.453180 4.884057 12.306691 14 C 4.483709 2.896936 2.443663 3.775375 11.367020 15 C 4.978704 3.819152 3.322578 3.615663 10.989507 16 C 5.603209 4.324034 4.244567 4.046866 11.163286 17 C 6.212262 5.294744 5.184990 4.846561 11.415184 18 C 6.498129 5.967652 5.559060 5.113906 11.273831 19 C 5.737201 5.444177 4.775526 5.062393 11.470373 20 C 4.826493 4.347791 3.566401 4.539216 11.488874 21 C 5.803501 4.364696 3.775943 2.407843 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243984 7.167335 2.302057 7.769844 24 C 9.314502 7.569923 7.250390 1.377245 6.861855 25 C 10.647104 8.982379 8.576080 2.457541 5.387463 26 C 11.821633 10.041736 9.746741 3.742255 4.826925 27 C 13.057450 11.341452 10.977526 4.877228 3.506010 28 C 13.241548 11.693430 11.178498 5.071668 2.591397 29 C 12.211894 10.805459 10.181036 4.217660 3.507820 30 C 10.884085 9.434170 8.843582 2.833515 4.829292 31 C 14.601726 13.098209 12.546174 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892771 4.291821 4.494394 4.141985 11.258992 35 H 7.542655 7.051203 6.639949 5.535674 11.013606 36 H 6.064796 4.910205 4.056506 2.556917 9.689380 37 H 10.036760 8.013097 8.054161 3.344692 7.737967 38 H 11.858788 9.955403 9.802873 4.102064 5.627721 39 H 13.965202 12.178878 11.884067 5.842889 3.486026 40 H 12.533818 11.280694 10.550627 4.846734 3.489227 41 H 10.109254 8.807021 8.109484 2.452351 5.647423 42 H 3.933102 3.308152 2.067124 4.951238 12.111541 43 H 4.152064 2.772482 2.082459 5.053926 12.336904 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744129 4.148320 2.689486 1.559411 0.000000 16 C 5.148384 5.061373 3.900197 2.590412 1.483027 17 C 5.898666 5.761680 4.990705 3.821323 2.454547 18 C 6.479626 5.908835 5.304312 4.364642 2.818377 19 C 5.932116 4.986515 4.493242 3.867051 2.425010 20 C 4.977461 3.930417 3.169660 2.667490 1.472953 21 C 5.512549 4.808297 2.595595 1.470846 1.576710 22 C 6.628151 6.180998 3.869493 2.619200 2.688719 23 C 8.499793 8.397632 6.063994 4.791332 4.901585 24 C 8.811845 8.385926 6.018477 4.834574 4.749233 25 C 10.215348 9.658318 7.290811 6.184999 5.984881 26 C 11.294863 10.883491 8.486369 7.339916 7.198782 27 C 12.588241 12.073655 9.681879 8.584749 8.372981 28 C 12.909457 12.179308 9.844640 8.843415 8.523553 29 C 11.984574 11.104843 8.841256 7.917959 7.532616 30 C 10.620211 9.802122 7.517137 6.550545 6.205279 31 C 14.306910 13.515004 11.200005 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897948 5.530131 33 H 3.148471 1.079844 2.882885 4.049554 4.422076 34 H 5.199255 5.469882 4.173250 2.767722 2.221494 35 H 7.546487 6.960230 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755285 2.180298 2.208190 37 H 9.263032 9.314739 7.004032 5.731559 5.879563 38 H 11.217591 11.002634 8.605289 7.405458 7.369526 39 H 13.435919 13.014553 10.605643 9.483114 9.308609 40 H 12.417393 11.380493 9.210880 8.390241 7.932164 41 H 9.948693 8.986640 6.786938 5.913920 5.502127 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610251 3.885673 23 C 4.788633 5.656902 6.389668 6.669600 6.161579 24 C 4.880501 5.632733 6.062411 6.221655 5.788346 25 C 6.132397 6.712390 6.954230 7.133694 6.846962 26 C 7.190464 7.746805 8.098718 8.398013 8.142816 27 C 8.396762 8.852440 9.070965 9.366379 9.200273 28 C 8.689678 9.057738 9.053347 9.246472 9.153803 29 C 7.843650 8.196887 8.050569 8.119746 8.027959 30 C 6.538172 6.990917 6.941543 6.986776 6.796245 31 C 10.051281 10.348524 10.260617 10.456204 10.431046 32 H 5.705343 6.392951 7.101169 6.700067 5.841426 33 H 5.500778 6.100527 5.994834 4.900407 3.901573 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377975 3.701235 2.720764 37 H 5.620433 6.437496 7.258117 7.640159 7.172855 38 H 7.230373 7.850366 8.385006 8.760465 8.453173 39 H 9.249851 9.700208 9.989661 10.349482 10.190803 40 H 8.343199 8.616578 8.292769 8.270843 8.245858 41 H 5.999432 6.438398 6.245479 6.145780 5.942126 42 H 4.296111 5.227121 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101541 4.727612 3.027283 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014569 6.460583 8.787331 8.611690 9.788206 34 H 2.965312 3.098460 4.346626 4.736677 6.078042 35 H 4.883921 5.320165 6.782434 6.368736 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728098 2.737246 2.159626 39 H 8.227600 6.870751 5.069680 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762175 4.151189 6.480615 6.206920 7.346846 43 H 3.051761 4.063336 6.029624 6.067308 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654241 12.787015 11.411518 33 H 11.074264 12.194209 12.177219 11.026463 9.779202 34 H 6.994307 8.272518 8.735493 8.028438 6.704176 35 H 8.162332 9.020991 8.932694 7.958652 6.975323 36 H 6.258313 7.315365 7.290564 6.190834 4.903151 37 H 2.915105 4.250975 5.292174 5.314298 4.314807 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624803 9.730518 9.738332 8.632244 7.368986 43 H 8.453547 9.654827 9.879101 8.944845 7.635906 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127850 5.620328 6.061157 0.000000 35 H 10.054890 8.139809 6.990125 4.186910 0.000000 36 H 8.604307 6.918888 4.896923 3.974029 5.129433 37 H 6.632312 9.730599 9.760255 5.052150 7.595453 38 H 4.580447 11.775509 11.294088 6.874549 8.503395 39 H 2.671844 14.059700 13.176107 9.046137 9.917094 40 H 2.673134 13.268598 11.201494 8.646745 8.143477 41 H 4.596565 10.791823 8.889462 6.311260 6.326835 42 H 11.039583 5.196828 2.577238 4.782186 6.219360 43 H 11.231943 4.791813 3.555712 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622497 2.247660 0.000000 39 H 8.319422 4.699712 2.453090 0.000000 40 H 6.500081 6.336046 4.949236 4.294403 0.000000 41 H 4.083750 4.785587 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.875021 10.707084 8.879310 43 H 3.185546 6.905730 8.517521 10.538155 9.360296 41 42 43 41 H 0.000000 42 H 6.531264 0.000000 43 H 6.982794 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186511 0.0636853 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985896447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000015 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2238 2146. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000903 0.000000061 -0.000000297 2 9 0.000000439 0.000001503 -0.000000256 3 9 0.000001118 -0.000000268 0.000000363 4 8 -0.000000505 -0.000000136 -0.000000167 5 1 -0.000000464 -0.000000068 -0.000000059 6 7 0.000000371 -0.000000481 0.000000225 7 7 -0.000000060 -0.000000462 -0.000000021 8 7 0.000000129 -0.000000595 0.000000384 9 7 -0.000000160 -0.000000111 0.000000085 10 7 -0.000000132 -0.000000000 -0.000000022 11 6 -0.000000005 -0.000000347 0.000000136 12 6 0.000000485 -0.000000659 0.000000210 13 6 0.000000079 -0.000000759 0.000000161 14 6 -0.000000033 -0.000000178 0.000000000 15 6 0.000000362 0.000000049 -0.000000108 16 6 0.000000196 0.000000677 -0.000000073 17 6 0.000000439 0.000001038 -0.000000112 18 6 0.000001057 0.000000865 0.000000120 19 6 0.000001163 0.000000613 0.000000182 20 6 0.000000736 0.000000047 0.000000298 21 6 0.000000057 -0.000000273 0.000000110 22 6 -0.000000210 -0.000000107 -0.000000016 23 6 -0.000000892 0.000000224 -0.000000356 24 6 -0.000000489 0.000000062 -0.000000135 25 6 -0.000000428 0.000000024 -0.000000144 26 6 -0.000000739 0.000000177 -0.000000359 27 6 -0.000000729 0.000000048 -0.000000263 28 6 -0.000000267 -0.000000020 -0.000000126 29 6 0.000000139 -0.000000028 -0.000000052 30 6 -0.000000021 -0.000000156 -0.000000011 31 6 -0.000000244 0.000000110 0.000000091 32 1 -0.000000164 -0.000000143 -0.000000006 33 1 0.000000832 -0.000000780 0.000000488 34 1 -0.000000191 0.000000693 -0.000000238 35 1 0.000001200 0.000001210 0.000000043 36 1 0.000000312 -0.000000448 0.000000224 37 1 -0.000001243 0.000000339 -0.000000458 38 1 -0.000001130 0.000000300 -0.000000392 39 1 -0.000000997 0.000000265 -0.000000331 40 1 0.000000412 -0.000000203 0.000000199 41 1 0.000000262 -0.000000208 0.000000140 42 1 0.000000427 -0.000000856 0.000000357 43 1 -0.000000206 -0.000001020 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000482 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 0.000000050 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities 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= 3.64D-12 DEPred=-6.60D-12 R=-5.51D-01 Trust test=-5.51D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.85149797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 -0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -0.00000 0.00000 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-0.00083 D96 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D100 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D105 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000028 0.000004 NO Predicted change in Energy=-1.929864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683733 5.295349 7.292374 2 9 0 -1.137250 7.903332 3.757333 3 9 0 3.818479 9.714440 3.897142 4 8 0 3.133850 5.686785 4.876756 5 1 0 3.390444 5.429199 3.965274 6 7 0 5.357681 7.367961 0.980740 7 7 0 4.538689 5.974576 2.543791 8 7 0 5.011177 7.105332 3.122091 9 7 0 2.005106 7.550179 8.468289 10 7 0 -0.404185 9.354713 15.459118 11 6 0 4.766609 6.183679 1.261117 12 6 0 5.489136 7.921421 2.171404 13 6 0 4.924873 7.275080 4.562740 14 6 0 3.516369 7.001175 5.052424 15 6 0 2.372908 8.051393 4.906472 16 6 0 1.033191 7.531630 4.539905 17 6 0 0.076990 8.365185 4.097095 18 6 0 0.271881 9.797772 4.214312 19 6 0 1.548603 10.216240 4.189087 20 6 0 2.585795 9.405070 4.366261 21 6 0 3.014540 7.630047 6.283713 22 6 0 2.263960 6.939203 7.351954 23 6 0 1.049607 5.495465 8.874045 24 6 0 1.314160 6.747656 9.348830 25 6 0 0.937958 7.291312 10.666854 26 6 0 0.268718 6.511984 11.616554 27 6 0 -0.078693 7.037690 12.848070 28 6 0 0.241587 8.363917 13.153333 29 6 0 0.910743 9.151756 12.213416 30 6 0 1.253359 8.616128 10.983728 31 6 0 -0.115863 8.912706 14.429319 32 1 0 4.496771 5.456314 0.509062 33 1 0 5.909594 8.892037 2.388617 34 1 0 0.829905 6.474769 4.644876 35 1 0 -0.578215 10.415056 4.498066 36 1 0 3.615493 8.436261 6.690838 37 1 0 0.527439 4.685076 9.359717 38 1 0 0.014884 5.481074 11.398262 39 1 0 -0.596913 6.426334 13.577674 40 1 0 1.158712 10.179921 12.450613 41 1 0 1.771547 9.219667 10.249382 42 1 0 5.255232 8.280338 4.805185 43 1 0 5.586396 6.550777 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220731 0.000000 3 F 5.967672 5.278154 0.000000 4 O 2.844516 4.940494 4.201234 0.000000 5 H 3.741707 5.163776 4.307104 0.981321 0.000000 6 N 7.591465 7.083800 4.047284 4.790691 4.066480 7 N 5.582219 6.116296 4.041887 2.738453 1.906965 8 N 5.633753 6.232455 2.971645 2.935214 2.479346 9 N 2.563262 5.673819 5.372870 4.200643 5.166707 10 N 9.355936 11.814214 12.314202 11.745542 12.724673 11 C 6.831494 6.636554 4.507089 3.998206 3.126585 12 C 6.899397 6.813552 2.997364 4.226098 3.719361 13 C 4.677095 6.147578 2.760001 2.414343 2.473604 14 C 3.359430 4.913992 2.964415 1.380145 1.915427 15 C 3.709888 3.696437 2.423664 2.484207 2.965996 16 C 3.605585 2.336963 3.596614 2.815971 3.210461 17 C 4.713314 1.342805 3.982363 4.138368 4.429037 18 C 5.633791 2.404866 3.561727 5.052713 5.373257 19 C 5.819262 3.570681 2.342941 4.847871 5.134027 20 C 5.125003 4.060427 1.354730 3.792968 4.076248 21 C 2.870411 4.867714 3.269057 2.402089 3.218726 22 C 1.744267 5.041733 4.696190 2.907209 3.875394 23 C 1.715764 6.063078 7.087734 4.512094 5.438745 24 C 2.544561 6.213681 6.692857 4.943295 5.918781 25 C 3.990885 7.240340 7.745834 6.397005 7.375183 26 C 4.709671 8.104316 9.079969 7.369857 8.334247 27 C 6.083392 9.193006 10.122848 8.699840 9.670896 28 C 6.771022 9.507793 10.014746 9.167003 10.146344 29 C 6.299686 8.789663 8.827908 8.412776 9.382867 30 C 4.983863 7.644859 7.616156 7.029395 7.998897 31 C 8.201207 10.768163 11.271582 10.593330 11.572608 32 H 7.345230 6.948478 5.483685 4.581203 3.629062 33 H 7.405464 7.246304 2.706428 4.916221 4.563246 34 H 3.021473 2.588092 4.470587 2.445986 2.848058 35 H 6.255874 2.677678 4.492537 6.023236 6.394755 36 H 3.736157 5.610528 3.078909 3.329037 4.064698 37 H 2.446090 6.671960 8.121895 5.281452 6.152279 38 H 4.435974 8.098057 9.415706 7.231895 8.163725 39 H 6.781259 9.945480 11.136428 9.495867 10.454259 40 H 7.123350 9.275096 8.969554 9.025117 9.977523 41 H 4.914456 7.234676 6.692210 6.572840 7.515217 42 H 5.277487 6.488756 2.223837 3.351403 3.508829 43 H 4.675127 6.978204 3.801612 2.605729 2.691898 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205872 6.633343 6.149486 0.000000 10 N 15.708905 14.235975 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206042 14.606468 13 C 3.609249 2.432407 1.453180 4.884058 12.306696 14 C 4.483700 2.896944 2.443662 3.775375 11.367021 15 C 4.978686 3.819167 3.322576 3.615665 10.989505 16 C 5.603183 4.324050 4.244561 4.046870 11.163282 17 C 6.212231 5.294764 5.184985 4.846566 11.415177 18 C 6.498102 5.967673 5.559056 5.113909 11.273820 19 C 5.737182 5.444202 4.775526 5.062395 11.470362 20 C 4.826481 4.347813 3.566403 4.539213 11.488864 21 C 5.803492 4.364703 3.775942 2.407842 9.942344 22 C 7.095584 5.405861 5.046438 1.298653 8.870163 23 C 9.185315 7.243988 7.167334 2.302057 7.769844 24 C 9.314493 7.569928 7.250390 1.377245 6.861856 25 C 10.647095 8.982383 8.576080 2.457541 5.387464 26 C 11.821623 10.041737 9.746736 3.742254 4.826925 27 C 13.057441 11.341455 10.977523 4.877227 3.506010 28 C 13.241540 11.693435 11.178499 5.071668 2.591397 29 C 12.211887 10.805467 10.181041 4.217661 3.507821 30 C 10.884078 9.434179 8.843587 2.833515 4.829293 31 C 14.601719 13.098215 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598950 16.208671 33 H 2.146983 3.227234 2.130130 7.349014 14.522942 34 H 5.892744 4.291833 4.494387 4.141991 11.258991 35 H 7.542627 7.051224 6.639945 5.535678 11.013595 36 H 6.064792 4.910212 4.056508 2.556916 9.689381 37 H 10.036751 8.013101 8.054162 3.344691 7.737966 38 H 11.858776 9.955401 9.802865 4.102063 5.627721 39 H 13.965192 12.178878 11.884062 5.842889 3.486026 40 H 12.533812 11.280705 10.550635 4.846734 3.489228 41 H 10.109248 8.807032 8.109493 2.452352 5.647424 42 H 3.933104 3.308153 2.067125 4.951240 12.111547 43 H 4.152069 2.772469 2.082458 5.053928 12.336915 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480936 2.540598 0.000000 14 C 4.074973 3.610947 1.516145 0.000000 15 C 4.744130 4.148297 2.689486 1.559411 0.000000 16 C 5.148382 5.061342 3.900196 2.590412 1.483026 17 C 5.898666 5.761644 4.990704 3.821323 2.454546 18 C 6.479630 5.908800 5.304310 4.364641 2.818375 19 C 5.932126 4.986486 4.493243 3.867053 2.425012 20 C 4.977472 3.930395 3.169660 2.667489 1.472953 21 C 5.512549 4.808286 2.595596 1.470846 1.576711 22 C 6.628149 6.180988 3.869494 2.619200 2.688721 23 C 8.499789 8.397624 6.063997 4.791333 4.901585 24 C 8.811843 8.385917 6.018479 4.834574 4.749235 25 C 10.215346 9.658309 7.290813 6.184999 5.984882 26 C 11.294860 10.883480 8.486364 7.339914 7.198791 27 C 12.588239 12.073645 9.681875 8.584748 8.372987 28 C 12.909456 12.179300 9.844644 8.843416 8.523551 29 C 11.984575 11.104838 8.841266 7.917961 7.532607 30 C 10.620212 9.802117 7.517148 6.550547 6.205269 31 C 14.306909 13.514997 11.200009 10.235879 9.880306 32 H 1.080490 3.134472 4.463573 4.897950 5.530139 33 H 3.148472 1.079844 2.882887 4.049537 4.422038 34 H 5.199249 5.469854 4.173249 2.767723 2.221493 35 H 7.546491 6.960195 6.336213 5.359805 3.803002 36 H 5.990080 4.919439 2.755288 2.180298 2.208190 37 H 9.263028 9.314731 7.004037 5.731561 5.879561 38 H 11.217586 11.002620 8.605278 7.405455 7.369542 39 H 13.435915 13.014541 10.605636 9.483113 9.308620 40 H 12.417395 11.380490 9.210896 8.390243 7.932148 41 H 9.948694 8.986637 6.786956 5.913923 5.502108 42 H 4.146703 2.668396 1.085569 2.172793 2.893176 43 H 3.889197 3.185380 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412675 1.450527 0.000000 19 C 2.756058 2.366540 1.343790 0.000000 20 C 2.439366 2.729086 2.351914 1.328591 0.000000 21 C 2.641268 3.735095 4.062466 3.636595 2.647858 22 C 3.126241 4.172574 4.688773 4.610253 3.885671 23 C 4.788633 5.656902 6.389665 6.669599 6.161575 24 C 4.880504 5.632736 6.062411 6.221655 5.788342 25 C 6.132399 6.712392 6.954229 7.133691 6.846956 26 C 7.190483 7.746830 8.098740 8.398028 8.142821 27 C 8.396776 8.852460 9.070982 9.366389 9.200275 28 C 8.689676 9.057734 9.053339 9.246464 9.153794 29 C 7.843632 8.196860 8.050537 8.119720 8.027940 30 C 6.538154 6.990889 6.941511 6.986750 6.796226 31 C 10.051278 10.348518 10.260607 10.456194 10.431036 32 H 5.705350 6.392962 7.101184 6.700087 5.841445 33 H 5.500732 6.100470 5.994775 4.900352 3.901528 34 H 1.081341 2.107277 3.396929 3.837040 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323913 36 H 3.480395 4.387888 4.377972 3.701232 2.720759 37 H 5.620430 6.437491 7.258110 7.640154 7.172850 38 H 7.230407 7.850414 8.385050 8.760496 8.453186 39 H 9.249875 9.700241 9.989692 10.349502 10.190811 40 H 8.343171 8.616534 8.292717 8.270801 8.245830 41 H 5.999397 6.438346 6.245420 6.145733 5.942094 42 H 4.296111 5.227120 5.242664 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796068 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723171 6.625475 5.704715 4.230319 32 H 6.345763 7.349120 9.047508 9.483569 10.918475 33 H 5.014552 6.460567 8.787318 8.611676 9.788191 34 H 2.965314 3.098465 4.346629 4.736683 6.078046 35 H 4.883922 5.320168 6.782431 6.368738 7.078877 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207551 2.944418 38 H 6.306713 4.853564 2.728100 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035149 2.670400 2.141893 42 H 2.762178 4.151191 6.480619 6.206922 7.346849 43 H 3.051763 4.063338 6.029630 6.067312 7.332102 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654242 12.787016 11.411519 33 H 11.074247 12.194192 12.177205 11.026452 9.779191 34 H 6.994327 8.272534 8.735493 8.028425 6.704162 35 H 8.162361 9.021013 8.932687 7.958615 6.975286 36 H 6.258308 7.315362 7.290564 6.190838 4.903156 37 H 2.915106 4.250976 5.292174 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624798 9.730515 9.738337 8.632256 7.368999 43 H 8.453538 9.654822 9.879109 8.944865 7.635927 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464214 4.163290 0.000000 34 H 10.127850 5.620329 6.061116 0.000000 35 H 10.054880 8.139824 6.990065 4.186910 0.000000 36 H 8.604307 6.918893 4.896910 3.974030 5.129431 37 H 6.632312 9.730595 9.760243 5.052149 7.595445 38 H 4.580448 11.775508 11.294068 6.874585 8.503449 39 H 2.671845 14.059700 13.176089 9.046162 9.917133 40 H 2.673134 13.268599 11.201486 8.646722 8.143415 41 H 4.596565 10.791825 8.889454 6.311232 6.326766 42 H 11.039588 5.196830 2.577240 4.782185 6.219361 43 H 11.231952 4.791804 3.555730 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622489 2.247663 0.000000 39 H 8.319416 4.699714 2.453090 0.000000 40 H 6.500088 6.336045 4.949237 4.294403 0.000000 41 H 4.083760 4.785585 4.287524 4.948721 2.478523 42 H 2.503746 7.484764 8.875009 10.707077 8.879328 43 H 3.185551 6.905738 8.517500 10.538143 9.360325 41 42 43 41 H 0.000000 42 H 6.531285 0.000000 43 H 6.982828 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186514 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989357968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000040 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2242 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000706 0.000000235 -0.000000286 2 9 0.000000355 0.000001492 -0.000000249 3 9 0.000000950 -0.000000234 0.000000326 4 8 -0.000000473 -0.000000054 0.000000064 5 1 -0.000000527 -0.000000279 -0.000000345 6 7 0.000000460 -0.000000593 0.000000401 7 7 -0.000000321 -0.000000349 0.000000132 8 7 0.000000231 -0.000000648 0.000000026 9 7 -0.000000132 -0.000000123 -0.000000149 10 7 -0.000000124 0.000000030 -0.000000066 11 6 0.000000082 -0.000000185 -0.000000111 12 6 0.000000581 -0.000000612 0.000000324 13 6 0.000000114 -0.000000629 0.000000322 14 6 -0.000000098 -0.000000503 0.000000239 15 6 0.000000316 0.000000237 0.000000419 16 6 0.000000174 0.000000544 -0.000000171 17 6 0.000000600 0.000001012 -0.000000104 18 6 0.000000988 0.000001168 -0.000000030 19 6 0.000001001 0.000000204 0.000000336 20 6 0.000001002 0.000000296 0.000000116 21 6 0.000000148 -0.000000129 -0.000000073 22 6 -0.000000457 -0.000000039 -0.000000099 23 6 -0.000000981 0.000000135 -0.000000229 24 6 -0.000000509 0.000000042 -0.000000224 25 6 -0.000000470 0.000000027 -0.000000138 26 6 -0.000000841 0.000000182 -0.000000159 27 6 -0.000000712 0.000000177 -0.000000338 28 6 -0.000000243 0.000000096 -0.000000139 29 6 0.000000059 -0.000000225 0.000000076 30 6 0.000000031 -0.000000004 0.000000080 31 6 -0.000000186 -0.000000063 -0.000000070 32 1 -0.000000209 -0.000000166 -0.000000004 33 1 0.000000875 -0.000000925 0.000000427 34 1 -0.000000195 0.000000721 -0.000000219 35 1 0.000001224 0.000001190 0.000000056 36 1 0.000000342 -0.000000559 0.000000222 37 1 -0.000001208 0.000000291 -0.000000425 38 1 -0.000001128 0.000000273 -0.000000422 39 1 -0.000001000 0.000000277 -0.000000372 40 1 0.000000443 -0.000000234 0.000000186 41 1 0.000000301 -0.000000226 0.000000154 42 1 0.000000448 -0.000000865 0.000000319 43 1 -0.000000208 -0.000000985 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000065 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.00D-11 DEPred=-1.93D-11 R=-5.18D-01 Trust test=-5.18D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.54442010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42258 0.57742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 -0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.000018 0.000004 NO Predicted change in Energy=-1.946397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683741 5.295349 7.292377 2 9 0 -1.137256 7.903312 3.757333 3 9 0 3.818465 9.714440 3.897128 4 8 0 3.133855 5.686786 4.876759 5 1 0 3.390445 5.429201 3.965275 6 7 0 5.357695 7.367962 0.980743 7 7 0 4.538686 5.974585 2.543791 8 7 0 5.011179 7.105338 3.122093 9 7 0 2.005102 7.550183 8.468287 10 7 0 -0.404174 9.354710 15.459123 11 6 0 4.766614 6.183684 1.261118 12 6 0 5.489148 7.921422 2.171406 13 6 0 4.924871 7.275089 4.562741 14 6 0 3.516368 7.001178 5.052424 15 6 0 2.372903 8.051392 4.906470 16 6 0 1.033187 7.531622 4.539905 17 6 0 0.076982 8.365171 4.097093 18 6 0 0.271867 9.797760 4.214306 19 6 0 1.548588 10.216231 4.189080 20 6 0 2.585784 9.405067 4.366253 21 6 0 3.014536 7.630051 6.283712 22 6 0 2.263958 6.939206 7.351953 23 6 0 1.049614 5.495465 8.874048 24 6 0 1.314159 6.747658 9.348830 25 6 0 0.937957 7.291314 10.666854 26 6 0 0.268691 6.511995 11.616542 27 6 0 -0.078718 7.037700 12.848059 28 6 0 0.241591 8.363916 13.153335 29 6 0 0.910774 9.151747 12.213430 30 6 0 1.253387 8.616120 10.983740 31 6 0 -0.115855 8.912704 14.429323 32 1 0 4.496774 5.456320 0.509063 33 1 0 5.909612 8.892036 2.388620 34 1 0 0.829906 6.474760 4.644878 35 1 0 -0.578230 10.415041 4.498060 36 1 0 3.615487 8.436267 6.690835 37 1 0 0.527453 4.685073 9.359723 38 1 0 0.014831 5.481094 11.398239 39 1 0 -0.596959 6.426351 13.577654 40 1 0 1.158766 10.179904 12.450637 41 1 0 1.771596 9.219652 10.249403 42 1 0 5.255225 8.280349 4.805184 43 1 0 5.586397 6.550790 5.045172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220730 0.000000 3 F 5.967674 5.278152 0.000000 4 O 2.844515 4.940494 4.201233 0.000000 5 H 3.741706 5.163772 4.307101 0.981322 0.000000 6 N 7.591469 7.083815 4.047282 4.790695 4.066485 7 N 5.582217 6.116289 4.041875 2.738452 1.906965 8 N 5.633753 6.232458 2.971642 2.935215 2.479349 9 N 2.563262 5.673816 5.372876 4.200643 5.166707 10 N 9.355936 11.814222 12.314212 11.745541 12.724673 11 C 6.831495 6.636557 4.507080 3.998208 3.126587 12 C 6.899401 6.813569 2.997368 4.226102 3.719366 13 C 4.677094 6.147579 2.760002 2.414343 2.473607 14 C 3.359430 4.913992 2.964416 1.380145 1.915427 15 C 3.709888 3.696438 2.423665 2.484208 2.965995 16 C 3.605584 2.336963 3.596613 2.815971 3.210458 17 C 4.713313 1.342805 3.982361 4.138369 4.429033 18 C 5.633792 2.404866 3.561727 5.052714 5.373254 19 C 5.819261 3.570680 2.342941 4.847870 5.134023 20 C 5.125004 4.060428 1.354730 3.792969 4.076246 21 C 2.870411 4.867713 3.269061 2.402089 3.218727 22 C 1.744267 5.041731 4.696194 2.907209 3.875394 23 C 1.715764 6.063077 7.087738 4.512093 5.438744 24 C 2.544561 6.213679 6.692862 4.943295 5.918781 25 C 3.990885 7.240340 7.745841 6.397005 7.375183 26 C 4.709670 8.104295 9.079973 7.369858 8.334248 27 C 6.083392 9.192991 10.122853 8.699840 9.670896 28 C 6.771022 9.507798 10.014755 9.167002 10.146344 29 C 6.299686 8.789686 8.827920 8.412775 9.382867 30 C 4.983863 7.644882 7.616168 7.029394 7.998896 31 C 8.201207 10.768170 11.271592 10.593330 11.572607 32 H 7.345231 6.948476 5.483673 4.581204 3.629063 33 H 7.405469 7.246330 2.706444 4.916227 4.563252 34 H 3.021472 2.588092 4.470586 2.445987 2.848055 35 H 6.255874 2.677679 4.492537 6.023236 6.394752 36 H 3.736156 5.610529 3.078917 3.329037 4.064698 37 H 2.446090 6.671963 8.121899 5.281451 6.152278 38 H 4.435974 8.098017 9.415706 7.231896 8.163726 39 H 6.781259 9.945453 11.136431 9.495868 10.454260 40 H 7.123350 9.275134 8.969570 9.025116 9.977522 41 H 4.914456 7.234717 6.692226 6.572838 7.515216 42 H 5.277486 6.488756 2.223840 3.351403 3.508831 43 H 4.675124 6.978205 3.801614 2.605730 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633341 6.149486 0.000000 10 N 15.708908 14.235972 13.659723 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206047 14.606470 13 C 3.609249 2.432408 1.453180 4.884057 12.306692 14 C 4.483704 2.896941 2.443662 3.775375 11.367020 15 C 4.978694 3.819162 3.322577 3.615664 10.989507 16 C 5.603195 4.324044 4.244564 4.046869 11.163287 17 C 6.212245 5.294757 5.184988 4.846564 11.415184 18 C 6.498115 5.967666 5.559059 5.113908 11.273829 19 C 5.737191 5.444192 4.775527 5.062394 11.470369 20 C 4.826487 4.347805 3.566403 4.539214 11.488870 21 C 5.803496 4.364700 3.775942 2.407842 9.942343 22 C 7.095588 5.405858 5.046439 1.298653 8.870163 23 C 9.185319 7.243986 7.167334 2.302057 7.769844 24 C 9.314497 7.569926 7.250390 1.377245 6.861856 25 C 10.647099 8.982381 8.576080 2.457541 5.387464 26 C 11.821627 10.041737 9.746739 3.742254 4.826925 27 C 13.057445 11.341454 10.977525 4.877228 3.506011 28 C 13.241543 11.693432 11.178498 5.071668 2.591397 29 C 12.211890 10.805463 10.181037 4.217660 3.507820 30 C 10.884081 9.434174 8.843584 2.833515 4.829293 31 C 14.601722 13.098212 12.546175 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208671 33 H 2.146982 3.227234 2.130130 7.349022 14.522947 34 H 5.892756 4.291828 4.494390 4.141989 11.258994 35 H 7.542640 7.051216 6.639948 5.535676 11.013604 36 H 6.064794 4.910209 4.056507 2.556916 9.689380 37 H 10.036755 8.013099 8.054161 3.344691 7.737967 38 H 11.858782 9.955403 9.802870 4.102064 5.627721 39 H 13.965197 12.178878 11.884065 5.842889 3.486026 40 H 12.533814 11.280699 10.550629 4.846734 3.489228 41 H 10.109250 8.807026 8.109487 2.452351 5.647424 42 H 3.933103 3.308152 2.067124 4.951239 12.111543 43 H 4.152067 2.772475 2.082459 5.053927 12.336907 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610952 1.516145 0.000000 15 C 4.744130 4.148307 2.689486 1.559411 0.000000 16 C 5.148384 5.061356 3.900196 2.590412 1.483027 17 C 5.898668 5.761660 4.990704 3.821323 2.454547 18 C 6.479631 5.908816 5.304311 4.364642 2.818376 19 C 5.932123 4.986499 4.493243 3.867052 2.425011 20 C 4.977468 3.930405 3.169660 2.667490 1.472953 21 C 5.512549 4.808291 2.595596 1.470846 1.576710 22 C 6.628150 6.180993 3.869494 2.619200 2.688720 23 C 8.499791 8.397627 6.063996 4.791332 4.901585 24 C 8.811844 8.385921 6.018478 4.834574 4.749234 25 C 10.215347 9.658313 7.290812 6.184999 5.984882 26 C 11.294862 10.883485 8.486367 7.339915 7.198786 27 C 12.588240 12.073650 9.681878 8.584749 8.372983 28 C 12.909457 12.179303 9.844641 8.843415 8.523553 29 C 11.984575 11.104839 8.841259 7.917959 7.532614 30 C 10.620211 9.802118 7.517140 6.550545 6.205276 31 C 14.306909 13.515000 11.200006 10.235879 9.880309 32 H 1.080490 3.134472 4.463574 4.897949 5.530136 33 H 3.148471 1.079844 2.882886 4.049544 4.422054 34 H 5.199252 5.469866 4.173249 2.767722 2.221494 35 H 7.546491 6.960211 6.336214 5.359805 3.803002 36 H 5.990079 4.919442 2.755287 2.180298 2.208190 37 H 9.263030 9.314734 7.004035 5.731560 5.879562 38 H 11.217589 11.002627 8.605286 7.405457 7.369532 39 H 13.435917 13.014547 10.605641 9.483114 9.308613 40 H 12.417394 11.380490 9.210885 8.390241 7.932159 41 H 9.948693 8.986636 6.786943 5.913920 5.502121 42 H 4.146702 2.668395 1.085569 2.172793 2.893175 43 H 3.889199 3.185376 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126239 4.172572 4.688772 4.610252 3.885672 23 C 4.788633 5.656901 6.389666 6.669599 6.161577 24 C 4.880503 5.632735 6.062411 6.221655 5.788344 25 C 6.132399 6.712392 6.954230 7.133693 6.846960 26 C 7.190472 7.746814 8.098725 8.398018 8.142817 27 C 8.396768 8.852448 9.070971 9.366382 9.200273 28 C 8.689679 9.057739 9.053346 9.246469 9.153800 29 C 7.843646 8.196880 8.050560 8.119737 8.027952 30 C 6.538168 6.990910 6.941534 6.986767 6.796238 31 C 10.051282 10.348524 10.260615 10.456201 10.431042 32 H 5.705348 6.392959 7.101180 6.700080 5.841438 33 H 5.500752 6.100495 5.994801 4.900376 3.901547 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701233 2.720762 37 H 5.620432 6.437494 7.258113 7.640156 7.172852 38 H 7.230385 7.850383 8.385020 8.760475 8.453176 39 H 9.249860 9.700220 9.989672 10.349488 10.190805 40 H 8.343192 8.616566 8.292754 8.270829 8.245848 41 H 5.999422 6.438383 6.245461 6.145765 5.942115 42 H 4.296111 5.227120 5.242664 4.226865 2.929773 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704715 4.230319 32 H 6.345762 7.349120 9.047509 9.483569 10.918474 33 H 5.014560 6.460574 8.787324 8.611682 9.788198 34 H 2.965313 3.098463 4.346628 4.736681 6.078045 35 H 4.883921 5.320166 6.782431 6.368736 7.078878 36 H 1.084839 2.122475 4.471962 3.900314 4.928368 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894733 4.628786 3.402145 41 H 4.449544 3.719956 4.035150 2.670400 2.141893 42 H 2.762177 4.151190 6.480618 6.206921 7.346848 43 H 3.051762 4.063337 6.029627 6.067310 7.332099 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654242 12.787016 11.411519 33 H 11.074255 12.194200 12.177211 11.026455 9.779195 34 H 6.994315 8.272526 8.735495 8.028436 6.704173 35 H 8.162341 9.020999 8.932693 7.958642 6.975312 36 H 6.258311 7.315364 7.290564 6.190835 4.903152 37 H 2.915105 4.250975 5.292174 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624802 9.730518 9.738334 8.632248 7.368990 43 H 8.453544 9.654826 9.879104 8.944850 7.635912 31 32 33 34 35 31 C 0.000000 32 H 15.066405 0.000000 33 H 13.464219 4.163290 0.000000 34 H 10.127853 5.620329 6.061133 0.000000 35 H 10.054888 8.139820 6.990092 4.186910 0.000000 36 H 8.604307 6.918891 4.896916 3.974030 5.129432 37 H 6.632312 9.730596 9.760248 5.052150 7.595448 38 H 4.580447 11.775508 11.294078 6.874562 8.503412 39 H 2.671845 14.059699 13.176098 9.046147 9.917108 40 H 2.673134 13.268599 11.201488 8.646740 8.143459 41 H 4.596565 10.791825 8.889456 6.311253 6.326814 42 H 11.039585 5.196829 2.577239 4.782185 6.219360 43 H 11.231945 4.791808 3.555723 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622494 2.247661 0.000000 39 H 8.319420 4.699713 2.453090 0.000000 40 H 6.500082 6.336046 4.949237 4.294403 0.000000 41 H 4.083752 4.785586 4.287524 4.948721 2.478523 42 H 2.503744 7.484762 8.875018 10.707082 8.879316 43 H 3.185548 6.905734 8.517515 10.538151 9.360304 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982804 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186512 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987126134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000023 -0.000019 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3340 3233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2500 846. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000853 0.000000129 -0.000000269 2 9 0.000000318 0.000001466 -0.000000277 3 9 0.000000829 -0.000000292 0.000000435 4 8 -0.000000487 -0.000000113 -0.000000080 5 1 -0.000000496 -0.000000142 -0.000000154 6 7 0.000000425 -0.000000512 0.000000071 7 7 -0.000000090 -0.000000198 0.000000079 8 7 0.000000084 -0.000000780 0.000000142 9 7 -0.000000153 -0.000000056 0.000000074 10 7 -0.000000164 0.000000046 0.000000027 11 6 -0.000000038 -0.000000355 0.000000170 12 6 0.000000527 -0.000000683 0.000000554 13 6 0.000000112 -0.000000713 0.000000175 14 6 -0.000000010 -0.000000225 0.000000014 15 6 0.000000285 0.000000208 -0.000000011 16 6 0.000000255 0.000000650 -0.000000066 17 6 0.000000573 0.000000981 -0.000000064 18 6 0.000000951 0.000000927 0.000000030 19 6 0.000001344 0.000000471 0.000000260 20 6 0.000000974 0.000000111 0.000000155 21 6 0.000000113 -0.000000207 0.000000037 22 6 -0.000000299 -0.000000162 -0.000000094 23 6 -0.000000910 0.000000198 -0.000000310 24 6 -0.000000516 -0.000000009 -0.000000178 25 6 -0.000000428 0.000000040 -0.000000132 26 6 -0.000000780 0.000000169 -0.000000215 27 6 -0.000000639 0.000000309 -0.000000203 28 6 -0.000000307 0.000000061 -0.000000002 29 6 -0.000000044 -0.000000191 0.000000157 30 6 -0.000000029 -0.000000066 0.000000051 31 6 -0.000000094 -0.000000135 -0.000000385 32 1 -0.000000185 -0.000000144 -0.000000039 33 1 0.000000867 -0.000000807 0.000000439 34 1 -0.000000202 0.000000712 -0.000000233 35 1 0.000001157 0.000001252 0.000000070 36 1 0.000000330 -0.000000489 0.000000234 37 1 -0.000001226 0.000000329 -0.000000462 38 1 -0.000001080 0.000000262 -0.000000394 39 1 -0.000000931 0.000000261 -0.000000378 40 1 0.000000375 -0.000000234 0.000000138 41 1 0.000000239 -0.000000191 0.000000110 42 1 0.000000417 -0.000000899 0.000000339 43 1 -0.000000212 -0.000000981 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000067 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities 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= 1.82D-12 DEPred=-1.95D-11 R=-9.35D-02 Trust test=-9.35D-02 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.07103476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27923 0.72077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00000 -0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000020 0.000004 NO Predicted change in Energy=-3.056067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683742 5.295347 7.292378 2 9 0 -1.137255 7.903329 3.757339 3 9 0 3.818473 9.714436 3.897127 4 8 0 3.133847 5.686784 4.876757 5 1 0 3.390430 5.429201 3.965270 6 7 0 5.357705 7.367959 0.980743 7 7 0 4.538669 5.974589 2.543784 8 7 0 5.011177 7.105333 3.122091 9 7 0 2.005100 7.550182 8.468286 10 7 0 -0.404183 9.354712 15.459118 11 6 0 4.766604 6.183689 1.261113 12 6 0 5.489163 7.921412 2.171409 13 6 0 4.924870 7.275080 4.562740 14 6 0 3.516366 7.001174 5.052423 15 6 0 2.372905 8.051393 4.906473 16 6 0 1.033187 7.531629 4.539908 17 6 0 0.076985 8.365183 4.097098 18 6 0 0.271876 9.797771 4.214311 19 6 0 1.548598 10.216236 4.189084 20 6 0 2.585792 9.405068 4.366255 21 6 0 3.014538 7.630048 6.283712 22 6 0 2.263957 6.939204 7.351953 23 6 0 1.049615 5.495463 8.874049 24 6 0 1.314159 6.747657 9.348830 25 6 0 0.937956 7.291313 10.666853 26 6 0 0.268719 6.511984 11.616554 27 6 0 -0.078692 7.037690 12.848070 28 6 0 0.241586 8.363917 13.153333 29 6 0 0.910740 9.151757 12.213416 30 6 0 1.253355 8.616130 10.983727 31 6 0 -0.115862 8.912706 14.429319 32 1 0 4.496755 5.456332 0.509054 33 1 0 5.909641 8.892019 2.388628 34 1 0 0.829902 6.474769 4.644881 35 1 0 -0.578218 10.415055 4.498067 36 1 0 3.615494 8.436260 6.690837 37 1 0 0.527453 4.685071 9.359723 38 1 0 0.014887 5.481074 11.398263 39 1 0 -0.596909 6.426333 13.577675 40 1 0 1.158708 10.179922 12.450613 41 1 0 1.771543 9.219669 10.249381 42 1 0 5.255229 8.280338 4.805185 43 1 0 5.586393 6.550778 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163766 4.307099 0.981322 0.000000 6 N 7.591473 7.083827 4.047281 4.790700 4.066491 7 N 5.582215 6.116279 4.041865 2.738451 1.906966 8 N 5.633753 6.232459 2.971639 2.935217 2.479352 9 N 2.563262 5.673811 5.372877 4.200643 5.166707 10 N 9.355935 11.814209 12.314214 11.745541 12.724673 11 C 6.831497 6.636555 4.507071 3.998211 3.126591 12 C 6.899404 6.813583 2.997372 4.226107 3.719372 13 C 4.677091 6.147579 2.760002 2.414343 2.473610 14 C 3.359428 4.913992 2.964417 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965992 16 C 3.605588 2.336963 3.596613 2.815971 3.210453 17 C 4.713319 1.342805 3.982361 4.138369 4.429028 18 C 5.633798 2.404867 3.561727 5.052715 5.373249 19 C 5.819265 3.570679 2.342941 4.847870 5.134018 20 C 5.125007 4.060428 1.354729 3.792969 4.076242 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063080 7.087740 4.512092 5.438743 24 C 2.544561 6.213677 6.692865 4.943295 5.918780 25 C 3.990885 7.240335 7.745844 6.397005 7.375182 26 C 4.709670 8.104311 9.079978 7.369856 8.334246 27 C 6.083391 9.193001 10.122858 8.699839 9.670894 28 C 6.771021 9.507789 10.014758 9.167003 10.146344 29 C 6.299686 8.789658 8.827920 8.412777 9.382867 30 C 4.983863 7.644853 7.616168 7.029396 7.998897 31 C 8.201207 10.768159 11.271595 10.593330 11.572607 32 H 7.345232 6.948469 5.483661 4.581206 3.629065 33 H 7.405474 7.246352 2.706460 4.916233 4.563259 34 H 3.021476 2.588092 4.470585 2.445987 2.848050 35 H 6.255881 2.677680 4.492537 6.023237 6.394747 36 H 3.736155 5.610530 3.078920 3.329037 4.064698 37 H 2.446090 6.671967 8.121901 5.281450 6.152276 38 H 4.435973 8.098053 9.415713 7.231893 8.163723 39 H 6.781258 9.945476 11.136438 9.495866 10.454257 40 H 7.123350 9.275091 8.969568 9.025118 9.977524 41 H 4.914456 7.234670 6.692223 6.572841 7.515218 42 H 5.277483 6.488757 2.223842 3.351403 3.508833 43 H 4.675120 6.978205 3.801615 2.605730 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633339 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606474 13 C 3.609248 2.432409 1.453180 4.884058 12.306695 14 C 4.483708 2.896938 2.443663 3.775375 11.367021 15 C 4.978701 3.819155 3.322578 3.615662 10.989504 16 C 5.603204 4.324036 4.244565 4.046864 11.163280 17 C 6.212255 5.294747 5.184988 4.846560 11.415174 18 C 6.498123 5.967655 5.559059 5.113905 11.273821 19 C 5.737196 5.444181 4.775525 5.062392 11.470365 20 C 4.826490 4.347795 3.566401 4.539214 11.488868 21 C 5.803499 4.364697 3.775942 2.407843 9.942344 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243985 7.167334 2.302057 7.769844 24 C 9.314501 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982380 8.576080 2.457541 5.387463 26 C 11.821630 10.041734 9.746736 3.742254 4.826925 27 C 13.057448 11.341451 10.977523 4.877227 3.506010 28 C 13.241546 11.693431 11.178499 5.071668 2.591397 29 C 12.211894 10.805463 10.181042 4.217661 3.507820 30 C 10.884085 9.434175 8.843588 2.833515 4.829292 31 C 14.601725 13.098211 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598949 16.208670 33 H 2.146982 3.227234 2.130130 7.349028 14.522954 34 H 5.892766 4.291823 4.494392 4.141984 11.258986 35 H 7.542648 7.051205 6.639948 5.535672 11.013594 36 H 6.064795 4.910206 4.056506 2.556918 9.689382 37 H 10.036759 8.013098 8.054161 3.344692 7.737966 38 H 11.858784 9.955398 9.802864 4.102063 5.627721 39 H 13.965199 12.178875 11.884062 5.842889 3.486026 40 H 12.533819 11.280701 10.550636 4.846735 3.489227 41 H 10.109255 8.807028 8.109495 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111545 43 H 4.152065 2.772480 2.082459 5.053929 12.336912 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744129 4.148316 2.689486 1.559412 0.000000 16 C 5.148383 5.061367 3.900197 2.590412 1.483027 17 C 5.898665 5.761672 4.990705 3.821323 2.454547 18 C 6.479626 5.908828 5.304312 4.364642 2.818377 19 C 5.932116 4.986509 4.493242 3.867052 2.425010 20 C 4.977462 3.930413 3.169660 2.667490 1.472953 21 C 5.512549 4.808294 2.595595 1.470846 1.576710 22 C 6.628150 6.180996 3.869493 2.619200 2.688719 23 C 8.499792 8.397631 6.063994 4.791331 4.901586 24 C 8.811845 8.385925 6.018478 4.834574 4.749233 25 C 10.215348 9.658316 7.290812 6.184999 5.984880 26 C 11.294862 10.883486 8.486362 7.339914 7.198790 27 C 12.588240 12.073651 9.681874 8.584748 8.372986 28 C 12.909457 12.179307 9.844643 8.843416 8.523550 29 C 11.984575 11.104846 8.841266 7.917961 7.532606 30 C 10.620212 9.802124 7.517148 6.550547 6.205267 31 C 14.306910 13.515004 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882885 4.049551 4.422069 34 H 5.199254 5.469877 4.173250 2.767722 2.221494 35 H 7.546486 6.960223 6.336214 5.359806 3.803002 36 H 5.990078 4.919444 2.755286 2.180298 2.208190 37 H 9.263032 9.314737 7.004033 5.731559 5.879563 38 H 11.217589 11.002626 8.605275 7.405454 7.369541 39 H 13.435917 13.014547 10.605634 9.483112 9.308619 40 H 12.417395 11.380498 9.210897 8.390245 7.932147 41 H 9.948695 8.986645 6.786957 5.913924 5.502106 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735094 4.062467 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788634 5.656904 6.389670 6.669602 6.161579 24 C 4.880501 5.632733 6.062411 6.221655 5.788345 25 C 6.132396 6.712388 6.954228 7.133692 6.846960 26 C 7.190480 7.746827 8.098740 8.398029 8.142825 27 C 8.396773 8.852457 9.070983 9.366391 9.200279 28 C 8.689673 9.057731 9.053340 9.246466 9.153799 29 C 7.843629 8.196857 8.050537 8.119722 8.027944 30 C 6.538151 6.990886 6.941510 6.986751 6.796230 31 C 10.051275 10.348516 10.260608 10.456197 10.431041 32 H 5.705343 6.392952 7.101170 6.700069 5.841429 33 H 5.500770 6.100516 5.994823 4.900396 3.901564 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387890 4.377976 3.701235 2.720764 37 H 5.620434 6.437497 7.258118 7.640160 7.172855 38 H 7.230404 7.850411 8.385050 8.760496 8.453189 39 H 9.249872 9.700239 9.989693 10.349504 10.190815 40 H 8.343168 8.616531 8.292718 8.270804 8.245835 41 H 5.999393 6.438343 6.245419 6.145734 5.942099 42 H 4.296111 5.227120 5.242665 4.226865 2.929773 43 H 4.684980 5.877455 6.283103 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625474 5.704714 4.230319 32 H 6.345761 7.349120 9.047510 9.483569 10.918474 33 H 5.014566 6.460580 8.787328 8.611688 9.788203 34 H 2.965312 3.098460 4.346628 4.736677 6.078040 35 H 4.883922 5.320166 6.782436 6.368736 7.078875 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762176 4.151189 6.480615 6.206920 7.346848 43 H 3.051762 4.063337 6.029624 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654241 12.787015 11.411517 33 H 11.074258 12.194204 12.177217 11.026465 9.779205 34 H 6.994321 8.272529 8.735488 8.028419 6.704156 35 H 8.162360 9.021012 8.932686 7.958613 6.975283 36 H 6.258309 7.315363 7.290566 6.190841 4.903158 37 H 2.915105 4.250975 5.292173 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624796 9.730513 9.738336 8.632256 7.368998 43 H 8.453535 9.654819 9.879107 8.944863 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127845 5.620328 6.061149 0.000000 35 H 10.054879 8.139810 6.990114 4.186910 0.000000 36 H 8.604309 6.918889 4.896920 3.974029 5.129434 37 H 6.632311 9.730598 9.760253 5.052151 7.595454 38 H 4.580447 11.775509 11.294078 6.874579 8.503449 39 H 2.671845 14.059700 13.176099 9.046157 9.917134 40 H 2.673134 13.268597 11.201500 8.646717 8.143413 41 H 4.596565 10.791823 8.889468 6.311227 6.326763 42 H 11.039587 5.196828 2.577238 4.782185 6.219360 43 H 11.231949 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622489 2.247662 0.000000 39 H 8.319417 4.699713 2.453090 0.000000 40 H 6.500090 6.336045 4.949237 4.294403 0.000000 41 H 4.083763 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875007 10.707075 8.879328 43 H 3.185547 6.905731 8.517497 10.538139 9.360325 41 42 43 41 H 0.000000 42 H 6.531285 0.000000 43 H 6.982828 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987226216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000014 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2121 406. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2551 842. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000123 -0.000000312 2 9 0.000000498 0.000001534 -0.000000231 3 9 0.000001200 -0.000000251 0.000000314 4 8 -0.000000494 -0.000000126 -0.000000156 5 1 -0.000000460 -0.000000019 -0.000000042 6 7 0.000000427 -0.000000501 0.000000355 7 7 -0.000000225 -0.000000481 -0.000000004 8 7 0.000000179 -0.000000513 0.000000408 9 7 -0.000000130 -0.000000114 -0.000000096 10 7 -0.000000177 0.000000067 0.000000111 11 6 0.000000010 -0.000000293 0.000000023 12 6 0.000000553 -0.000000688 0.000000119 13 6 0.000000080 -0.000000767 0.000000163 14 6 -0.000000077 -0.000000267 -0.000000003 15 6 0.000000377 0.000000052 -0.000000067 16 6 0.000000186 0.000000665 -0.000000085 17 6 0.000000403 0.000001027 -0.000000133 18 6 0.000001039 0.000000880 0.000000132 19 6 0.000001099 0.000000603 0.000000192 20 6 0.000000693 0.000000012 0.000000313 21 6 -0.000000021 -0.000000267 0.000000170 22 6 -0.000000172 -0.000000081 0.000000019 23 6 -0.000000899 0.000000122 -0.000000359 24 6 -0.000000490 0.000000087 -0.000000117 25 6 -0.000000424 0.000000018 -0.000000145 26 6 -0.000000824 0.000000150 -0.000000255 27 6 -0.000000715 0.000000172 -0.000000252 28 6 -0.000000282 0.000000033 -0.000000052 29 6 0.000000093 -0.000000137 0.000000046 30 6 0.000000022 -0.000000035 0.000000052 31 6 -0.000000147 -0.000000047 -0.000000235 32 1 -0.000000188 -0.000000139 0.000000002 33 1 0.000000853 -0.000000835 0.000000487 34 1 -0.000000183 0.000000713 -0.000000230 35 1 0.000001216 0.000001192 0.000000030 36 1 0.000000296 -0.000000470 0.000000208 37 1 -0.000001257 0.000000327 -0.000000437 38 1 -0.000001159 0.000000298 -0.000000422 39 1 -0.000001010 0.000000274 -0.000000377 40 1 0.000000436 -0.000000229 0.000000182 41 1 0.000000285 -0.000000224 0.000000134 42 1 0.000000440 -0.000000846 0.000000355 43 1 -0.000000217 -0.000001020 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000039 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities 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= -8.64D-12 DEPred=-3.06D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.00998379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78057 0.21943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 -0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 -0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.345577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683745 5.295346 7.292379 2 9 0 -1.137254 7.903326 3.757343 3 9 0 3.818473 9.714437 3.897130 4 8 0 3.133851 5.686784 4.876757 5 1 0 3.390436 5.429201 3.965270 6 7 0 5.357695 7.367962 0.980740 7 7 0 4.538672 5.974588 2.543784 8 7 0 5.011176 7.105335 3.122089 9 7 0 2.005105 7.550180 8.468287 10 7 0 -0.404189 9.354716 15.459115 11 6 0 4.766602 6.183690 1.261112 12 6 0 5.489155 7.921416 2.171406 13 6 0 4.924872 7.275081 4.562739 14 6 0 3.516369 7.001174 5.052423 15 6 0 2.372907 8.051392 4.906474 16 6 0 1.033189 7.531627 4.539910 17 6 0 0.076986 8.365180 4.097101 18 6 0 0.271876 9.797768 4.214315 19 6 0 1.548598 10.216235 4.189087 20 6 0 2.585792 9.405067 4.366258 21 6 0 3.014541 7.630047 6.283713 22 6 0 2.263962 6.939202 7.351955 23 6 0 1.049617 5.495462 8.874049 24 6 0 1.314162 6.747656 9.348831 25 6 0 0.937958 7.291313 10.666853 26 6 0 0.268712 6.511987 11.616550 27 6 0 -0.078701 7.037694 12.848066 28 6 0 0.241584 8.363918 13.153331 29 6 0 0.910746 9.151755 12.213417 30 6 0 1.253363 8.616128 10.983730 31 6 0 -0.115866 8.912708 14.429317 32 1 0 4.496754 5.456332 0.509054 33 1 0 5.909629 8.892025 2.388623 34 1 0 0.829904 6.474766 4.644883 35 1 0 -0.578219 10.415051 4.498071 36 1 0 3.615496 8.436260 6.690837 37 1 0 0.527454 4.685071 9.359723 38 1 0 0.014873 5.481079 11.398257 39 1 0 -0.596925 6.426339 13.577668 40 1 0 1.158719 10.179919 12.450616 41 1 0 1.771557 9.219664 10.249386 42 1 0 5.255231 8.280339 4.805183 43 1 0 5.586396 6.550779 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220735 0.000000 3 F 5.967675 5.278152 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741706 5.163768 4.307099 0.981322 0.000000 6 N 7.591471 7.083820 4.047281 4.790698 4.066487 7 N 5.582215 6.116281 4.041868 2.738451 1.906965 8 N 5.633753 6.232458 2.971640 2.935216 2.479350 9 N 2.563262 5.673810 5.372875 4.200644 5.166707 10 N 9.355936 11.814202 12.314210 11.745542 12.724673 11 C 6.831496 6.636553 4.507074 3.998209 3.126589 12 C 6.899403 6.813576 2.997370 4.226105 3.719369 13 C 4.677092 6.147579 2.760002 2.414343 2.473607 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709889 3.696438 2.423665 2.484208 2.965993 16 C 3.605587 2.336963 3.596613 2.815971 3.210455 17 C 4.713317 1.342805 3.982361 4.138369 4.429030 18 C 5.633796 2.404866 3.561727 5.052714 5.373250 19 C 5.819264 3.570679 2.342941 4.847870 5.134019 20 C 5.125006 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269061 2.402089 3.218726 22 C 1.744267 5.041729 4.696194 2.907209 3.875394 23 C 1.715764 6.063076 7.087738 4.512093 5.438744 24 C 2.544561 6.213674 6.692862 4.943295 5.918781 25 C 3.990885 7.240331 7.745841 6.397005 7.375183 26 C 4.709671 8.104301 9.079974 7.369858 8.334247 27 C 6.083392 9.192991 10.122853 8.699840 9.670895 28 C 6.771022 9.507783 10.014754 9.167003 10.146344 29 C 6.299686 8.789657 8.827917 8.412777 9.382867 30 C 4.983863 7.644854 7.616164 7.029396 7.998897 31 C 8.201207 10.768152 11.271590 10.593330 11.572607 32 H 7.345231 6.948468 5.483665 4.581205 3.629064 33 H 7.405472 7.246343 2.706453 4.916230 4.563255 34 H 3.021475 2.588092 4.470586 2.445987 2.848053 35 H 6.255879 2.677679 4.492537 6.023237 6.394748 36 H 3.736155 5.610529 3.078917 3.329037 4.064698 37 H 2.446090 6.671962 8.121899 5.281451 6.152278 38 H 4.435974 8.098039 9.415710 7.231895 8.163725 39 H 6.781259 9.945463 11.136433 9.495867 10.454259 40 H 7.123350 9.275094 8.969564 9.025118 9.977523 41 H 4.914456 7.234676 6.692220 6.572840 7.515217 42 H 5.277484 6.488757 2.223841 3.351403 3.508831 43 H 4.675121 6.978205 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149487 0.000000 10 N 15.708909 14.235972 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439422 12 C 1.319575 2.198232 1.340989 7.206049 14.606473 13 C 3.609249 2.432408 1.453180 4.884059 12.306697 14 C 4.483706 2.896938 2.443663 3.775375 11.367021 15 C 4.978697 3.819156 3.322577 3.615662 10.989502 16 C 5.603198 4.324037 4.244564 4.046864 11.163276 17 C 6.212249 5.294749 5.184987 4.846559 11.415169 18 C 6.498117 5.967657 5.559058 5.113904 11.273814 19 C 5.737192 5.444184 4.775525 5.062391 11.470358 20 C 4.826487 4.347797 3.566401 4.539213 11.488864 21 C 5.803497 4.364698 3.775942 2.407842 9.942343 22 C 7.095590 5.405857 5.046439 1.298653 8.870162 23 C 9.185321 7.243985 7.167335 2.302057 7.769844 24 C 9.314499 7.569925 7.250390 1.377245 6.861855 25 C 10.647100 8.982381 8.576081 2.457541 5.387463 26 C 11.821629 10.041735 9.746738 3.742254 4.826925 27 C 13.057446 11.341453 10.977524 4.877227 3.506010 28 C 13.241544 11.693432 11.178500 5.071668 2.591397 29 C 12.211892 10.805463 10.181042 4.217661 3.507820 30 C 10.884082 9.434175 8.843587 2.833515 4.829292 31 C 14.601723 13.098212 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349025 14.522952 34 H 5.892761 4.291824 4.494391 4.141984 11.258983 35 H 7.542642 7.051207 6.639947 5.535672 11.013586 36 H 6.064794 4.910207 4.056507 2.556917 9.689382 37 H 10.036757 8.013099 8.054162 3.344692 7.737966 38 H 11.858783 9.955400 9.802867 4.102063 5.627721 39 H 13.965198 12.178877 11.884064 5.842889 3.486026 40 H 12.533816 11.280701 10.550635 4.846734 3.489227 41 H 10.109252 8.807028 8.109493 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152066 2.772478 2.082459 5.053930 12.336916 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610954 1.516145 0.000000 15 C 4.744127 4.148312 2.689486 1.559411 0.000000 16 C 5.148381 5.061362 3.900196 2.590412 1.483027 17 C 5.898663 5.761666 4.990704 3.821323 2.454547 18 C 6.479624 5.908822 5.304311 4.364642 2.818376 19 C 5.932117 4.986504 4.493243 3.867052 2.425010 20 C 4.977463 3.930409 3.169660 2.667490 1.472953 21 C 5.512548 4.808293 2.595596 1.470846 1.576710 22 C 6.628150 6.180995 3.869494 2.619200 2.688719 23 C 8.499791 8.397630 6.063996 4.791332 4.901585 24 C 8.811844 8.385924 6.018479 4.834574 4.749232 25 C 10.215347 9.658315 7.290814 6.184999 5.984879 26 C 11.294862 10.883486 8.486366 7.339915 7.198787 27 C 12.588240 12.073651 9.681877 8.584748 8.372983 28 C 12.909456 12.179306 9.844645 8.843416 8.523548 29 C 11.984574 11.104844 8.841267 7.917961 7.532605 30 C 10.620211 9.802122 7.517147 6.550547 6.205268 31 C 14.306909 13.515002 11.200010 10.235879 9.880303 32 H 1.080490 3.134472 4.463574 4.897948 5.530132 33 H 3.148471 1.079844 2.882886 4.049548 4.422063 34 H 5.199252 5.469872 4.173250 2.767722 2.221494 35 H 7.546485 6.960216 6.336214 5.359806 3.803002 36 H 5.990078 4.919443 2.755287 2.180298 2.208190 37 H 9.263031 9.314736 7.004035 5.731560 5.879562 38 H 11.217589 11.002626 8.605280 7.405455 7.369537 39 H 13.435917 13.014548 10.605638 9.483113 9.308615 40 H 12.417394 11.380495 9.210896 8.390244 7.932148 41 H 9.948693 8.986642 6.786955 5.913923 5.502108 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641267 3.735094 4.062466 3.636594 2.647859 22 C 3.126238 4.172571 4.688772 4.610252 3.885672 23 C 4.788632 5.656901 6.389667 6.669599 6.161577 24 C 4.880499 5.632731 6.062408 6.221653 5.788343 25 C 6.132393 6.712385 6.954224 7.133688 6.846957 26 C 7.190475 7.746819 8.098731 8.398022 8.142820 27 C 8.396768 8.852449 9.070973 9.366383 9.200274 28 C 8.689670 9.057726 9.053334 9.246461 9.153795 29 C 7.843629 8.196856 8.050535 8.119720 8.027942 30 C 6.538151 6.990886 6.941510 6.986750 6.796229 31 C 10.051272 10.348510 10.260601 10.456191 10.431037 32 H 5.705342 6.392951 7.101170 6.700070 5.841430 33 H 5.500762 6.100507 5.994813 4.900387 3.901557 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720762 37 H 5.620431 6.437493 7.258114 7.640157 7.172853 38 H 7.230396 7.850400 8.385038 8.760488 8.453184 39 H 9.249865 9.700228 9.989681 10.349495 10.190809 40 H 8.343169 8.616533 8.292718 8.270803 8.245834 41 H 5.999397 6.438348 6.245424 6.145737 5.942099 42 H 4.296111 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510027 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345761 7.349119 9.047509 9.483568 10.918474 33 H 5.014563 6.460577 8.787327 8.611686 9.788202 34 H 2.965312 3.098461 4.346626 4.736676 6.078038 35 H 4.883922 5.320166 6.782433 6.368733 7.078870 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141673 5.894732 4.628786 3.402145 41 H 4.449545 3.719956 4.035150 2.670400 2.141894 42 H 2.762176 4.151190 6.480617 6.206922 7.346849 43 H 3.051763 4.063337 6.029627 6.067312 7.332103 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787014 11.411517 33 H 11.074257 12.194203 12.177215 11.026462 9.779201 34 H 6.994317 8.272524 8.735486 8.028419 6.704157 35 H 8.162349 9.021001 8.932679 7.958612 6.975284 36 H 6.258310 7.315363 7.290566 6.190840 4.903157 37 H 2.915105 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624799 9.730517 9.738337 8.632256 7.368998 43 H 8.453541 9.654825 9.879111 8.944864 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464223 4.163290 0.000000 34 H 10.127842 5.620327 6.061143 0.000000 35 H 10.054871 8.139810 6.990104 4.186910 0.000000 36 H 8.604309 6.918889 4.896919 3.974029 5.129433 37 H 6.632311 9.730597 9.760251 5.052148 7.595449 38 H 4.580447 11.775508 11.294078 6.874572 8.503435 39 H 2.671844 14.059699 13.176099 9.046151 9.917119 40 H 2.673134 13.268596 11.201496 8.646719 8.143415 41 H 4.596565 10.791822 8.889464 6.311230 6.326769 42 H 11.039588 5.196829 2.577239 4.782186 6.219361 43 H 11.231953 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500089 6.336045 4.949236 4.294403 0.000000 41 H 4.083761 4.785586 4.287525 4.948721 2.478523 42 H 2.503744 7.484762 8.875011 10.707079 8.879327 43 H 3.185548 6.905734 8.517505 10.538147 9.360324 41 42 43 41 H 0.000000 42 H 6.531283 0.000000 43 H 6.982825 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3989360978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000007 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1772 1239. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000770 0.000000194 -0.000000296 2 9 0.000000443 0.000001497 -0.000000236 3 9 0.000001190 -0.000000220 0.000000269 4 8 -0.000000472 -0.000000115 -0.000000148 5 1 -0.000000537 -0.000000164 -0.000000118 6 7 0.000000506 -0.000000597 0.000000336 7 7 -0.000000344 -0.000000387 -0.000000003 8 7 0.000000214 -0.000000550 0.000000264 9 7 -0.000000113 -0.000000130 -0.000000207 10 7 -0.000000121 0.000000011 -0.000000006 11 6 0.000000031 -0.000000278 0.000000016 12 6 0.000000565 -0.000000656 0.000000212 13 6 0.000000058 -0.000000724 0.000000246 14 6 -0.000000060 -0.000000285 0.000000133 15 6 0.000000359 -0.000000006 0.000000151 16 6 0.000000093 0.000000688 -0.000000161 17 6 0.000000543 0.000001074 -0.000000117 18 6 0.000001020 0.000000932 0.000000073 19 6 0.000000934 0.000000565 0.000000188 20 6 0.000000788 0.000000084 0.000000344 21 6 0.000000068 -0.000000283 0.000000126 22 6 -0.000000327 -0.000000012 -0.000000042 23 6 -0.000000923 0.000000103 -0.000000346 24 6 -0.000000501 0.000000105 -0.000000131 25 6 -0.000000442 0.000000065 -0.000000131 26 6 -0.000000801 0.000000134 -0.000000214 27 6 -0.000000670 0.000000276 -0.000000187 28 6 -0.000000286 0.000000037 -0.000000044 29 6 0.000000006 -0.000000153 0.000000130 30 6 -0.000000016 -0.000000047 0.000000044 31 6 -0.000000159 -0.000000053 -0.000000240 32 1 -0.000000195 -0.000000146 0.000000001 33 1 0.000000887 -0.000000849 0.000000494 34 1 -0.000000177 0.000000707 -0.000000234 35 1 0.000001270 0.000001170 0.000000039 36 1 0.000000327 -0.000000482 0.000000204 37 1 -0.000001243 0.000000277 -0.000000408 38 1 -0.000001104 0.000000254 -0.000000414 39 1 -0.000000948 0.000000260 -0.000000377 40 1 0.000000400 -0.000000245 0.000000152 41 1 0.000000259 -0.000000208 0.000000107 42 1 0.000000440 -0.000000837 0.000000343 43 1 -0.000000192 -0.000001007 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000483 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 0.000000067 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities 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= -3.32D-11 DEPred=-3.35D-12 R= 9.92D+00 Trust test= 9.92D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.72262254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30765 0.69235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 0.00131 D92 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D95 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D96 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D97 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D100 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D102 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 -0.00000 0.00000 -0.00000 3.14053 D104 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 D105 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.520746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295346 7.292379 2 9 0 -1.137256 7.903326 3.757340 3 9 0 3.818471 9.714435 3.897126 4 8 0 3.133849 5.686784 4.876757 5 1 0 3.390431 5.429202 3.965269 6 7 0 5.357708 7.367960 0.980744 7 7 0 4.538666 5.974592 2.543783 8 7 0 5.011177 7.105335 3.122091 9 7 0 2.005100 7.550181 8.468286 10 7 0 -0.404182 9.354714 15.459118 11 6 0 4.766603 6.183693 1.261112 12 6 0 5.489167 7.921413 2.171410 13 6 0 4.924870 7.275081 4.562740 14 6 0 3.516367 7.001174 5.052423 15 6 0 2.372905 8.051392 4.906472 16 6 0 1.033187 7.531627 4.539908 17 6 0 0.076984 8.365181 4.097098 18 6 0 0.271874 9.797768 4.214313 19 6 0 1.548596 10.216235 4.189084 20 6 0 2.585790 9.405067 4.366255 21 6 0 3.014538 7.630048 6.283712 22 6 0 2.263958 6.939203 7.351953 23 6 0 1.049616 5.495462 8.874050 24 6 0 1.314159 6.747656 9.348830 25 6 0 0.937956 7.291313 10.666853 26 6 0 0.268716 6.511986 11.616553 27 6 0 -0.078695 7.037692 12.848069 28 6 0 0.241586 8.363918 13.153333 29 6 0 0.910743 9.151757 12.213416 30 6 0 1.253358 8.616129 10.983728 31 6 0 -0.115861 8.912707 14.429319 32 1 0 4.496752 5.456337 0.509053 33 1 0 5.909648 8.892018 2.388630 34 1 0 0.829902 6.474766 4.644881 35 1 0 -0.578220 10.415052 4.498069 36 1 0 3.615493 8.436260 6.690836 37 1 0 0.527454 4.685070 9.359724 38 1 0 0.014880 5.481076 11.398260 39 1 0 -0.596915 6.426336 13.577673 40 1 0 1.158713 10.179921 12.450614 41 1 0 1.771548 9.219668 10.249382 42 1 0 5.255229 8.280338 4.805185 43 1 0 5.586393 6.550778 5.045169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967676 5.278151 0.000000 4 O 2.844514 4.940495 4.201233 0.000000 5 H 3.741706 5.163765 4.307097 0.981322 0.000000 6 N 7.591475 7.083831 4.047281 4.790701 4.066491 7 N 5.582215 6.116275 4.041861 2.738450 1.906965 8 N 5.633753 6.232460 2.971638 2.935217 2.479352 9 N 2.563262 5.673810 5.372877 4.200644 5.166706 10 N 9.355936 11.814208 12.314214 11.745542 12.724673 11 C 6.831498 6.636554 4.507068 3.998211 3.126591 12 C 6.899406 6.813588 2.997374 4.226108 3.719373 13 C 4.677091 6.147579 2.760002 2.414343 2.473609 14 C 3.359429 4.913992 2.964416 1.380145 1.915426 15 C 3.709890 3.696438 2.423665 2.484208 2.965991 16 C 3.605589 2.336963 3.596613 2.815971 3.210452 17 C 4.713319 1.342805 3.982361 4.138369 4.429027 18 C 5.633797 2.404866 3.561727 5.052714 5.373247 19 C 5.819265 3.570679 2.342941 4.847870 5.134017 20 C 5.125007 4.060428 1.354730 3.792968 4.076240 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696196 2.907209 3.875394 23 C 1.715764 6.063079 7.087740 4.512093 5.438744 24 C 2.544561 6.213676 6.692865 4.943295 5.918780 25 C 3.990885 7.240334 7.745844 6.397005 7.375183 26 C 4.709671 8.104308 9.079978 7.369857 8.334247 27 C 6.083392 9.192998 10.122857 8.699840 9.670895 28 C 6.771022 9.507787 10.014758 9.167003 10.146344 29 C 6.299686 8.789658 8.827920 8.412777 9.382867 30 C 4.983863 7.644854 7.616167 7.029396 7.998897 31 C 8.201207 10.768158 11.271594 10.593330 11.572607 32 H 7.345233 6.948465 5.483658 4.581206 3.629065 33 H 7.405476 7.246360 2.706465 4.916235 4.563259 34 H 3.021477 2.588092 4.470585 2.445987 2.848050 35 H 6.255880 2.677679 4.492537 6.023237 6.394745 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671966 8.121901 5.281451 6.152278 38 H 4.435974 8.098047 9.415713 7.231894 8.163724 39 H 6.781258 9.945472 11.136437 9.495867 10.454258 40 H 7.123350 9.275093 8.969568 9.025118 9.977523 41 H 4.914456 7.234673 6.692223 6.572841 7.515217 42 H 5.277483 6.488757 2.223843 3.351403 3.508833 43 H 4.675119 6.978205 3.801615 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235970 13.659724 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606474 13 C 3.609249 2.432409 1.453180 4.884058 12.306694 14 C 4.483709 2.896936 2.443663 3.775375 11.367020 15 C 4.978702 3.819151 3.322577 3.615662 10.989504 16 C 5.603207 4.324032 4.244565 4.046864 11.163280 17 C 6.212259 5.294743 5.184989 4.846559 11.415174 18 C 6.498126 5.967651 5.559059 5.113903 11.273819 19 C 5.737199 5.444177 4.775525 5.062391 11.470363 20 C 4.826491 4.347791 3.566401 4.539213 11.488868 21 C 5.803500 4.364696 3.775942 2.407842 9.942343 22 C 7.095593 5.405855 5.046439 1.298653 8.870162 23 C 9.185325 7.243985 7.167335 2.302057 7.769844 24 C 9.314502 7.569924 7.250390 1.377245 6.861855 25 C 10.647103 8.982379 8.576080 2.457541 5.387463 26 C 11.821631 10.041734 9.746737 3.742254 4.826925 27 C 13.057449 11.341451 10.977523 4.877227 3.506010 28 C 13.241547 11.693430 11.178499 5.071668 2.591397 29 C 12.211894 10.805462 10.181041 4.217661 3.507820 30 C 10.884085 9.434174 8.843587 2.833515 4.829292 31 C 14.601725 13.098210 12.546176 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349030 14.522954 34 H 5.892769 4.291820 4.494393 4.141984 11.258987 35 H 7.542651 7.051201 6.639948 5.535671 11.013592 36 H 6.064795 4.910205 4.056506 2.556917 9.689381 37 H 10.036761 8.013098 8.054162 3.344692 7.737966 38 H 11.858786 9.955399 9.802866 4.102063 5.627721 39 H 13.965201 12.178875 11.884062 5.842889 3.486026 40 H 12.533818 11.280699 10.550635 4.846735 3.489227 41 H 10.109254 8.807026 8.109493 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951239 12.111544 43 H 4.152064 2.772482 2.082459 5.053929 12.336911 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610958 1.516145 0.000000 15 C 4.744127 4.148319 2.689486 1.559411 0.000000 16 C 5.148381 5.061371 3.900197 2.590412 1.483027 17 C 5.898664 5.761677 4.990705 3.821323 2.454547 18 C 6.479624 5.908832 5.304312 4.364642 2.818376 19 C 5.932114 4.986513 4.493243 3.867052 2.425010 20 C 4.977460 3.930416 3.169660 2.667490 1.472953 21 C 5.512548 4.808296 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869493 2.619200 2.688719 23 C 8.499793 8.397632 6.063995 4.791332 4.901586 24 C 8.811845 8.385926 6.018477 4.834574 4.749233 25 C 10.215348 9.658318 7.290812 6.184999 5.984880 26 C 11.294863 10.883488 8.486363 7.339914 7.198789 27 C 12.588241 12.073653 9.681874 8.584748 8.372986 28 C 12.909457 12.179308 9.844643 8.843416 8.523550 29 C 11.984575 11.104846 8.841265 7.917961 7.532606 30 C 10.620212 9.802125 7.517147 6.550547 6.205268 31 C 14.306909 13.515004 11.200008 10.235879 9.880305 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049553 4.422074 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546484 6.960227 6.336214 5.359805 3.803002 36 H 5.990077 4.919445 2.755286 2.180298 2.208190 37 H 9.263033 9.314739 7.004033 5.731560 5.879563 38 H 11.217590 11.002628 8.605277 7.405455 7.369540 39 H 13.435918 13.014549 10.605635 9.483112 9.308618 40 H 12.417393 11.380497 9.210895 8.390244 7.932148 41 H 9.948693 8.986645 6.786955 5.913923 5.502107 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688771 4.610251 3.885673 23 C 4.788634 5.656904 6.389669 6.669601 6.161579 24 C 4.880500 5.632732 6.062410 6.221654 5.788345 25 C 6.132395 6.712387 6.954226 7.133690 6.846959 26 C 7.190478 7.746824 8.098736 8.398026 8.142823 27 C 8.396772 8.852454 9.070979 9.366388 9.200278 28 C 8.689673 9.057730 9.053338 9.246464 9.153798 29 C 7.843630 8.196857 8.050537 8.119721 8.027944 30 C 6.538152 6.990886 6.941510 6.986750 6.796230 31 C 10.051275 10.348515 10.260605 10.456195 10.431040 32 H 5.705340 6.392948 7.101167 6.700066 5.841425 33 H 5.500776 6.100524 5.994831 4.900404 3.901571 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620434 6.437497 7.258117 7.640159 7.172855 38 H 7.230401 7.850406 8.385045 8.760492 8.453188 39 H 9.249870 9.700235 9.989688 10.349500 10.190813 40 H 8.343169 8.616533 8.292718 8.270804 8.245836 41 H 5.999395 6.438345 6.245421 6.145735 5.942099 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283103 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772376 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047511 9.483569 10.918474 33 H 5.014569 6.460582 8.787331 8.611690 9.788205 34 H 2.965312 3.098461 4.346628 4.736677 6.078040 35 H 4.883921 5.320165 6.782435 6.368734 7.078872 36 H 1.084839 2.122475 4.471961 3.900314 4.928368 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926515 6.141674 5.894732 4.628786 3.402145 41 H 4.449545 3.719957 4.035150 2.670400 2.141894 42 H 2.762176 4.151189 6.480615 6.206920 7.346847 43 H 3.051762 4.063337 6.029624 6.067310 7.332100 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931774 13.254687 13.654240 12.787013 11.411516 33 H 11.074260 12.194206 12.177218 11.026466 9.779206 34 H 6.994321 8.272528 8.735488 8.028421 6.704157 35 H 8.162355 9.021008 8.932683 7.958612 6.975283 36 H 6.258309 7.315362 7.290565 6.190840 4.903157 37 H 2.915106 4.250976 5.292174 5.314297 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400404 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624796 9.730513 9.738335 8.632254 7.368997 43 H 8.453537 9.654820 9.879107 8.944862 7.635925 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127845 5.620326 6.061155 0.000000 35 H 10.054877 8.139806 6.990122 4.186910 0.000000 36 H 8.604308 6.918888 4.896922 3.974029 5.129432 37 H 6.632311 9.730599 9.760255 5.052151 7.595452 38 H 4.580447 11.775510 11.294081 6.874577 8.503442 39 H 2.671844 14.059701 13.176101 9.046155 9.917128 40 H 2.673134 13.268596 11.201500 8.646719 8.143414 41 H 4.596565 10.791821 8.889469 6.311229 6.326765 42 H 11.039585 5.196828 2.577238 4.782186 6.219361 43 H 11.231949 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622489 2.247663 0.000000 39 H 8.319417 4.699713 2.453090 0.000000 40 H 6.500089 6.336045 4.949236 4.294403 0.000000 41 H 4.083761 4.785586 4.287525 4.948721 2.478523 42 H 2.503742 7.484760 8.875008 10.707075 8.879326 43 H 3.185547 6.905731 8.517499 10.538141 9.360323 41 42 43 41 H 0.000000 42 H 6.531282 0.000000 43 H 6.982825 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186513 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987497388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 764 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2348 1827. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000884 0.000000048 -0.000000249 2 9 0.000000351 0.000001478 -0.000000263 3 9 0.000000886 -0.000000316 0.000000417 4 8 -0.000000496 -0.000000154 -0.000000179 5 1 -0.000000506 -0.000000133 -0.000000081 6 7 0.000000426 -0.000000434 0.000000217 7 7 -0.000000107 -0.000000313 0.000000025 8 7 0.000000191 -0.000000576 0.000000185 9 7 -0.000000194 -0.000000064 0.000000162 10 7 -0.000000144 0.000000007 -0.000000043 11 6 -0.000000046 -0.000000440 0.000000162 12 6 0.000000490 -0.000000690 0.000000412 13 6 0.000000109 -0.000000715 0.000000132 14 6 -0.000000052 -0.000000200 0.000000029 15 6 0.000000382 0.000000233 -0.000000031 16 6 0.000000235 0.000000658 -0.000000072 17 6 0.000000466 0.000000911 -0.000000087 18 6 0.000001025 0.000000977 0.000000027 19 6 0.000001422 0.000000487 0.000000221 20 6 0.000000825 0.000000121 0.000000208 21 6 0.000000089 -0.000000215 0.000000053 22 6 -0.000000245 -0.000000124 -0.000000082 23 6 -0.000000870 0.000000283 -0.000000324 24 6 -0.000000533 -0.000000032 -0.000000162 25 6 -0.000000415 0.000000024 -0.000000154 26 6 -0.000000761 0.000000193 -0.000000369 27 6 -0.000000747 0.000000118 -0.000000255 28 6 -0.000000290 -0.000000002 -0.000000080 29 6 0.000000131 -0.000000055 0.000000020 30 6 0.000000014 -0.000000195 -0.000000002 31 6 -0.000000205 0.000000054 0.000000008 32 1 -0.000000192 -0.000000163 -0.000000045 33 1 0.000000848 -0.000000834 0.000000476 34 1 -0.000000198 0.000000680 -0.000000239 35 1 0.000001136 0.000001244 0.000000086 36 1 0.000000310 -0.000000475 0.000000226 37 1 -0.000001216 0.000000355 -0.000000471 38 1 -0.000001144 0.000000304 -0.000000404 39 1 -0.000001009 0.000000275 -0.000000357 40 1 0.000000425 -0.000000215 0.000000193 41 1 0.000000283 -0.000000210 0.000000143 42 1 0.000000411 -0.000000884 0.000000350 43 1 -0.000000202 -0.000001010 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000041 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities 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= 1.05D-11 DEPred=-9.52D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.00386096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72585 0.27415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.506342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683745 5.295346 7.292379 2 9 0 -1.137255 7.903327 3.757344 3 9 0 3.818472 9.714435 3.897126 4 8 0 3.133849 5.686784 4.876757 5 1 0 3.390432 5.429202 3.965269 6 7 0 5.357703 7.367960 0.980742 7 7 0 4.538667 5.974590 2.543783 8 7 0 5.011176 7.105334 3.122090 9 7 0 2.005103 7.550181 8.468287 10 7 0 -0.404188 9.354714 15.459116 11 6 0 4.766602 6.183691 1.261112 12 6 0 5.489162 7.921413 2.171408 13 6 0 4.924871 7.275081 4.562739 14 6 0 3.516368 7.001174 5.052423 15 6 0 2.372906 8.051392 4.906473 16 6 0 1.033188 7.531628 4.539910 17 6 0 0.076985 8.365182 4.097100 18 6 0 0.271876 9.797769 4.214314 19 6 0 1.548598 10.216235 4.189085 20 6 0 2.585791 9.405067 4.366256 21 6 0 3.014540 7.630048 6.283713 22 6 0 2.263960 6.939203 7.351954 23 6 0 1.049618 5.495462 8.874050 24 6 0 1.314161 6.747656 9.348831 25 6 0 0.937957 7.291313 10.666853 26 6 0 0.268715 6.511986 11.616552 27 6 0 -0.078697 7.037692 12.848068 28 6 0 0.241584 8.363918 13.153332 29 6 0 0.910743 9.151756 12.213416 30 6 0 1.253359 8.616129 10.983728 31 6 0 -0.115865 8.912707 14.429317 32 1 0 4.496751 5.456334 0.509053 33 1 0 5.909642 8.892019 2.388627 34 1 0 0.829902 6.474767 4.644883 35 1 0 -0.578219 10.415053 4.498071 36 1 0 3.615495 8.436260 6.690837 37 1 0 0.527456 4.685070 9.359724 38 1 0 0.014880 5.481076 11.398259 39 1 0 -0.596918 6.426336 13.577671 40 1 0 1.158713 10.179921 12.450614 41 1 0 1.771550 9.219667 10.249383 42 1 0 5.255230 8.280338 4.805184 43 1 0 5.586394 6.550778 5.045168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220736 0.000000 3 F 5.967675 5.278151 0.000000 4 O 2.844514 4.940494 4.201233 0.000000 5 H 3.741705 5.163767 4.307097 0.981322 0.000000 6 N 7.591473 7.083828 4.047280 4.790700 4.066490 7 N 5.582214 6.116278 4.041863 2.738450 1.906965 8 N 5.633752 6.232460 2.971638 2.935217 2.479351 9 N 2.563262 5.673809 5.372877 4.200644 5.166707 10 N 9.355935 11.814203 12.314214 11.745542 12.724673 11 C 6.831497 6.636554 4.507069 3.998210 3.126590 12 C 6.899404 6.813584 2.997372 4.226107 3.719372 13 C 4.677091 6.147579 2.760001 2.414343 2.473609 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709890 3.696438 2.423665 2.484208 2.965992 16 C 3.605588 2.336963 3.596613 2.815971 3.210453 17 C 4.713319 1.342805 3.982361 4.138369 4.429028 18 C 5.633798 2.404866 3.561727 5.052714 5.373248 19 C 5.819266 3.570679 2.342941 4.847870 5.134018 20 C 5.125007 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269063 2.402089 3.218726 22 C 1.744267 5.041729 4.696195 2.907209 3.875394 23 C 1.715764 6.063078 7.087740 4.512092 5.438743 24 C 2.544561 6.213674 6.692864 4.943295 5.918780 25 C 3.990885 7.240331 7.745843 6.397005 7.375183 26 C 4.709670 8.104304 9.079977 7.369857 8.334246 27 C 6.083391 9.192994 10.122857 8.699839 9.670895 28 C 6.771021 9.507783 10.014757 9.167003 10.146344 29 C 6.299686 8.789655 8.827920 8.412777 9.382867 30 C 4.983863 7.644852 7.616167 7.029396 7.998897 31 C 8.201207 10.768153 11.271594 10.593330 11.572607 32 H 7.345232 6.948467 5.483660 4.581205 3.629064 33 H 7.405474 7.246355 2.706461 4.916233 4.563258 34 H 3.021476 2.588092 4.470585 2.445987 2.848051 35 H 6.255881 2.677679 4.492537 6.023237 6.394746 36 H 3.736155 5.610529 3.078920 3.329037 4.064698 37 H 2.446090 6.671964 8.121901 5.281450 6.152277 38 H 4.435974 8.098044 9.415712 7.231894 8.163724 39 H 6.781258 9.945466 11.136436 9.495866 10.454258 40 H 7.123350 9.275090 8.969568 9.025118 9.977523 41 H 4.914456 7.234671 6.692223 6.572841 7.515217 42 H 5.277482 6.488757 2.223842 3.351403 3.508833 43 H 4.675119 6.978205 3.801614 2.605729 2.691907 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633338 6.149487 0.000000 10 N 15.708911 14.235971 13.659725 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206051 14.606475 13 C 3.609248 2.432409 1.453180 4.884059 12.306696 14 C 4.483707 2.896937 2.443663 3.775375 11.367021 15 C 4.978700 3.819153 3.322577 3.615662 10.989503 16 C 5.603204 4.324035 4.244565 4.046863 11.163277 17 C 6.212256 5.294745 5.184988 4.846559 11.415170 18 C 6.498123 5.967653 5.559058 5.113903 11.273816 19 C 5.737196 5.444179 4.775524 5.062391 11.470361 20 C 4.826490 4.347793 3.566401 4.539213 11.488867 21 C 5.803499 4.364696 3.775942 2.407843 9.942344 22 C 7.095591 5.405856 5.046439 1.298653 8.870162 23 C 9.185323 7.243984 7.167334 2.302057 7.769844 24 C 9.314501 7.569924 7.250390 1.377245 6.861855 25 C 10.647102 8.982379 8.576080 2.457541 5.387463 26 C 11.821630 10.041734 9.746737 3.742254 4.826925 27 C 13.057448 11.341451 10.977524 4.877227 3.506010 28 C 13.241546 11.693431 11.178500 5.071668 2.591397 29 C 12.211894 10.805463 10.181042 4.217661 3.507820 30 C 10.884085 9.434174 8.843588 2.833515 4.829292 31 C 14.601725 13.098211 12.546177 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349029 14.522955 34 H 5.892767 4.291822 4.494393 4.141983 11.258983 35 H 7.542648 7.051203 6.639947 5.535671 11.013588 36 H 6.064795 4.910205 4.056506 2.556918 9.689382 37 H 10.036759 8.013097 8.054161 3.344692 7.737966 38 H 11.858784 9.955398 9.802866 4.102063 5.627721 39 H 13.965199 12.178875 11.884063 5.842889 3.486026 40 H 12.533819 11.280700 10.550636 4.846735 3.489227 41 H 10.109254 8.807027 8.109494 2.452353 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111546 43 H 4.152065 2.772480 2.082459 5.053929 12.336914 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074973 3.610956 1.516145 0.000000 15 C 4.744127 4.148316 2.689486 1.559411 0.000000 16 C 5.148382 5.061368 3.900197 2.590412 1.483027 17 C 5.898664 5.761674 4.990705 3.821323 2.454547 18 C 6.479624 5.908829 5.304312 4.364642 2.818376 19 C 5.932115 4.986509 4.493242 3.867052 2.425010 20 C 4.977461 3.930413 3.169659 2.667489 1.472953 21 C 5.512548 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180997 3.869493 2.619200 2.688719 23 C 8.499791 8.397631 6.063995 4.791331 4.901585 24 C 8.811844 8.385925 6.018478 4.834574 4.749233 25 C 10.215347 9.658317 7.290813 6.184999 5.984879 26 C 11.294862 10.883487 8.486364 7.339914 7.198788 27 C 12.588240 12.073652 9.681875 8.584748 8.372985 28 C 12.909457 12.179308 9.844644 8.843416 8.523549 29 C 11.984575 11.104846 8.841267 7.917961 7.532605 30 C 10.620212 9.802125 7.517148 6.550547 6.205268 31 C 14.306909 13.515004 11.200009 10.235879 9.880304 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148471 1.079844 2.882886 4.049551 4.422070 34 H 5.199253 5.469878 4.173250 2.767722 2.221494 35 H 7.546485 6.960223 6.336214 5.359805 3.803002 36 H 5.990077 4.919444 2.755286 2.180298 2.208190 37 H 9.263031 9.314738 7.004033 5.731560 5.879563 38 H 11.217588 11.002627 8.605277 7.405454 7.369539 39 H 13.435917 13.014549 10.605636 9.483112 9.308617 40 H 12.417394 11.380498 9.210896 8.390244 7.932147 41 H 9.948694 8.986645 6.786956 5.913924 5.502107 42 H 4.146702 2.668394 1.085569 2.172793 2.893176 43 H 3.889202 3.185371 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647860 22 C 3.126237 4.172571 4.688772 4.610252 3.885673 23 C 4.788633 5.656903 6.389669 6.669601 6.161579 24 C 4.880500 5.632732 6.062410 6.221654 5.788345 25 C 6.132394 6.712386 6.954225 7.133690 6.846959 26 C 7.190476 7.746822 8.098735 8.398025 8.142822 27 C 8.396770 8.852451 9.070977 9.366387 9.200277 28 C 8.689671 9.057727 9.053336 9.246464 9.153797 29 C 7.843628 8.196855 8.050535 8.119721 8.027944 30 C 6.538150 6.990885 6.941509 6.986750 6.796230 31 C 10.051272 10.348511 10.260603 10.456194 10.431039 32 H 5.705342 6.392950 7.101168 6.700067 5.841427 33 H 5.500772 6.100518 5.994825 4.900398 3.901566 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720763 37 H 5.620433 6.437496 7.258116 7.640159 7.172855 38 H 7.230399 7.850404 8.385043 8.760492 8.453187 39 H 9.249867 9.700231 9.989686 10.349499 10.190812 40 H 8.343167 8.616531 8.292717 8.270803 8.245835 41 H 5.999394 6.438344 6.245421 6.145736 5.942100 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473248 5.510028 4.953700 3.761422 2.419473 30 C 5.115101 4.125915 3.772375 2.483501 1.398222 31 C 8.820177 7.723170 6.625475 5.704714 4.230319 32 H 6.345760 7.349119 9.047509 9.483568 10.918473 33 H 5.014567 6.460581 8.787329 8.611689 9.788204 34 H 2.965312 3.098460 4.346627 4.736676 6.078038 35 H 4.883921 5.320166 6.782435 6.368734 7.078872 36 H 1.084839 2.122475 4.471962 3.900315 4.928369 37 H 4.931564 3.482485 1.079475 2.207552 2.944418 38 H 6.306713 4.853564 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926516 6.141674 5.894732 4.628786 3.402145 41 H 4.449546 3.719957 4.035149 2.670400 2.141894 42 H 2.762176 4.151189 6.480616 6.206921 7.346848 43 H 3.051762 4.063337 6.029625 6.067310 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254686 13.654240 12.787013 11.411516 33 H 11.074259 12.194205 12.177218 11.026466 9.779205 34 H 6.994318 8.272525 8.735485 8.028418 6.704155 35 H 8.162353 9.021005 8.932681 7.958611 6.975282 36 H 6.258310 7.315363 7.290566 6.190840 4.903158 37 H 2.915105 4.250975 5.292174 5.314297 4.314805 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866168 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624797 9.730515 9.738337 8.632256 7.368998 43 H 8.453538 9.654822 9.879109 8.944864 7.635926 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127842 5.620327 6.061151 0.000000 35 H 10.054873 8.139808 6.990116 4.186910 0.000000 36 H 8.604309 6.918888 4.896921 3.974029 5.129432 37 H 6.632311 9.730597 9.760253 5.052149 7.595452 38 H 4.580447 11.775508 11.294080 6.874574 8.503440 39 H 2.671844 14.059699 13.176101 9.046152 9.917125 40 H 2.673134 13.268596 11.201500 8.646717 8.143412 41 H 4.596565 10.791822 8.889468 6.311227 6.326765 42 H 11.039588 5.196829 2.577239 4.782186 6.219360 43 H 11.231952 4.791812 3.555715 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319418 4.699713 2.453090 0.000000 40 H 6.500090 6.336045 4.949236 4.294403 0.000000 41 H 4.083762 4.785586 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.875009 10.707077 8.879328 43 H 3.185548 6.905731 8.517500 10.538143 9.360324 41 42 43 41 H 0.000000 42 H 6.531284 0.000000 43 H 6.982826 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3988463172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2688 2492. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000825 0.000000142 -0.000000284 2 9 0.000000422 0.000001478 -0.000000311 3 9 0.000001080 -0.000000231 0.000000363 4 8 -0.000000471 -0.000000149 -0.000000094 5 1 -0.000000497 -0.000000094 -0.000000128 6 7 0.000000726 -0.000000577 0.000000346 7 7 -0.000000580 -0.000000279 -0.000000051 8 7 0.000000139 -0.000000590 0.000000207 9 7 -0.000000153 -0.000000131 -0.000000101 10 7 0.000000065 -0.000000026 -0.000000044 11 6 -0.000000021 -0.000000252 0.000000052 12 6 0.000000701 -0.000000757 0.000000299 13 6 0.000000046 -0.000000739 0.000000244 14 6 -0.000000036 -0.000000252 0.000000048 15 6 0.000000340 0.000000058 0.000000099 16 6 0.000000152 0.000000637 -0.000000130 17 6 0.000000548 0.000001073 -0.000000100 18 6 0.000001005 0.000000938 0.000000096 19 6 0.000001052 0.000000489 0.000000250 20 6 0.000000840 0.000000118 0.000000225 21 6 0.000000033 -0.000000252 0.000000128 22 6 -0.000000269 -0.000000052 -0.000000043 23 6 -0.000000917 0.000000161 -0.000000315 24 6 -0.000000520 0.000000089 -0.000000162 25 6 -0.000000479 0.000000059 -0.000000152 26 6 -0.000000800 0.000000174 -0.000000278 27 6 -0.000000686 0.000000085 -0.000000261 28 6 -0.000000249 -0.000000007 -0.000000141 29 6 0.000000120 -0.000000085 -0.000000010 30 6 -0.000000049 -0.000000094 -0.000000005 31 6 -0.000000361 0.000000090 0.000000090 32 1 -0.000000202 -0.000000132 -0.000000022 33 1 0.000000911 -0.000000882 0.000000482 34 1 -0.000000180 0.000000714 -0.000000246 35 1 0.000001226 0.000001195 0.000000036 36 1 0.000000311 -0.000000483 0.000000208 37 1 -0.000001235 0.000000302 -0.000000432 38 1 -0.000001134 0.000000284 -0.000000402 39 1 -0.000000974 0.000000264 -0.000000335 40 1 0.000000430 -0.000000214 0.000000196 41 1 0.000000259 -0.000000208 0.000000132 42 1 0.000000430 -0.000000852 0.000000349 43 1 -0.000000199 -0.000001009 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000741 RMS 0.000000152 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities 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= 3.50D-11 DEPred=-1.51D-12 R=-2.32D+01 Trust test=-2.32D+01 RLast= 9.06D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.94709344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25275 0.74725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 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0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D112 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.246615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683735 5.295348 7.292377 2 9 0 -1.137259 7.903312 3.757329 3 9 0 3.818461 9.714434 3.897117 4 8 0 3.133850 5.686784 4.876758 5 1 0 3.390432 5.429203 3.965270 6 7 0 5.357727 7.367961 0.980751 7 7 0 4.538665 5.974600 2.543785 8 7 0 5.011180 7.105339 3.122096 9 7 0 2.005092 7.550185 8.468284 10 7 0 -0.404156 9.354709 15.459129 11 6 0 4.766612 6.183699 1.261116 12 6 0 5.489182 7.921413 2.171418 13 6 0 4.924867 7.275086 4.562745 14 6 0 3.516363 7.001176 5.052423 15 6 0 2.372899 8.051390 4.906467 16 6 0 1.033183 7.531620 4.539902 17 6 0 0.076979 8.365170 4.097089 18 6 0 0.271864 9.797759 4.214302 19 6 0 1.548585 10.216228 4.189075 20 6 0 2.585781 9.405064 4.366247 21 6 0 3.014529 7.630051 6.283710 22 6 0 2.263949 6.939207 7.351951 23 6 0 1.049609 5.495465 8.874049 24 6 0 1.314152 6.747659 9.348829 25 6 0 0.937953 7.291315 10.666853 26 6 0 0.268702 6.511992 11.616548 27 6 0 -0.078703 7.037697 12.848067 28 6 0 0.241596 8.363917 13.153338 29 6 0 0.910763 9.151752 12.213425 30 6 0 1.253371 8.616126 10.983734 31 6 0 -0.115843 8.912704 14.429327 32 1 0 4.496761 5.456345 0.509055 33 1 0 5.909670 8.892015 2.388640 34 1 0 0.829901 6.474759 4.644875 35 1 0 -0.578232 10.415041 4.498056 36 1 0 3.615481 8.436265 6.690834 37 1 0 0.527450 4.685072 9.359724 38 1 0 0.014853 5.481087 11.398251 39 1 0 -0.596930 6.426343 13.577669 40 1 0 1.158746 10.179912 12.450627 41 1 0 1.771568 9.219661 10.249391 42 1 0 5.255222 8.280345 4.805190 43 1 0 5.586391 6.550786 5.045177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220733 0.000000 3 F 5.967676 5.278150 0.000000 4 O 2.844516 4.940495 4.201232 0.000000 5 H 3.741707 5.163762 4.307093 0.981322 0.000000 6 N 7.591480 7.083844 4.047279 4.790706 4.066496 7 N 5.582216 6.116268 4.041851 2.738449 1.906965 8 N 5.633756 6.232462 2.971635 2.935218 2.479354 9 N 2.563262 5.673814 5.372881 4.200644 5.166707 10 N 9.355936 11.814234 12.314220 11.745541 12.724672 11 C 6.831502 6.636554 4.507060 3.998213 3.126594 12 C 6.899411 6.813602 2.997377 4.226112 3.719377 13 C 4.677092 6.147580 2.760002 2.414343 2.473611 14 C 3.359430 4.913992 2.964416 1.380145 1.915426 15 C 3.709889 3.696438 2.423665 2.484208 2.965988 16 C 3.605586 2.336963 3.596612 2.815971 3.210449 17 C 4.713315 1.342805 3.982360 4.138369 4.429024 18 C 5.633794 2.404867 3.561727 5.052715 5.373245 19 C 5.819262 3.570679 2.342941 4.847869 5.134014 20 C 5.125006 4.060428 1.354729 3.792968 4.076238 21 C 2.870411 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041729 4.696198 2.907210 3.875394 23 C 1.715764 6.063080 7.087742 4.512094 5.438745 24 C 2.544561 6.213680 6.692868 4.943296 5.918781 25 C 3.990885 7.240343 7.745848 6.397006 7.375183 26 C 4.709671 8.104309 9.079981 7.369859 8.334248 27 C 6.083392 9.193006 10.122861 8.699840 9.670896 28 C 6.771022 9.507806 10.014763 9.167003 10.146344 29 C 6.299686 8.789684 8.827927 8.412776 9.382866 30 C 4.983863 7.644877 7.616174 7.029395 7.998896 31 C 8.201207 10.768181 11.271600 10.593330 11.572607 32 H 7.345236 6.948462 5.483647 4.581207 3.629067 33 H 7.405483 7.246382 2.706479 4.916240 4.563265 34 H 3.021475 2.588092 4.470584 2.445987 2.848046 35 H 6.255875 2.677680 4.492537 6.023237 6.394743 36 H 3.736155 5.610529 3.078924 3.329037 4.064698 37 H 2.446090 6.671968 8.121903 5.281452 6.152279 38 H 4.435974 8.098038 9.415714 7.231896 8.163727 39 H 6.781259 9.945474 11.136440 9.495868 10.454260 40 H 7.123350 9.275127 8.969576 9.025116 9.977522 41 H 4.914456 7.234703 6.692231 6.572839 7.515216 42 H 5.277483 6.488758 2.223846 3.351403 3.508834 43 H 4.675120 6.978205 3.801616 2.605729 2.691910 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205883 6.633336 6.149486 0.000000 10 N 15.708912 14.235966 13.659719 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206054 14.606473 13 C 3.609248 2.432409 1.453180 4.884056 12.306686 14 C 4.483712 2.896933 2.443663 3.775375 11.367019 15 C 4.978707 3.819144 3.322577 3.615664 10.989511 16 C 5.603215 4.324025 4.244567 4.046868 11.163294 17 C 6.212270 5.294735 5.184991 4.846562 11.415193 18 C 6.498136 5.967643 5.559061 5.113906 11.273839 19 C 5.737206 5.444168 4.775525 5.062392 11.470376 20 C 4.826496 4.347782 3.566400 4.539216 11.488877 21 C 5.803503 4.364693 3.775942 2.407842 9.942342 22 C 7.095596 5.405854 5.046440 1.298653 8.870162 23 C 9.185330 7.243985 7.167336 2.302057 7.769845 24 C 9.314505 7.569922 7.250390 1.377245 6.861855 25 C 10.647106 8.982377 8.576079 2.457541 5.387463 26 C 11.821635 10.041733 9.746737 3.742254 4.826925 27 C 13.057452 11.341450 10.977522 4.877227 3.506011 28 C 13.241548 11.693427 11.178496 5.071667 2.591397 29 C 12.211895 10.805457 10.181036 4.217660 3.507820 30 C 10.884086 9.434169 8.843583 2.833514 4.829292 31 C 14.601726 13.098206 12.546171 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349034 14.522953 34 H 5.892777 4.291813 4.494394 4.141989 11.259002 35 H 7.542662 7.051193 6.639949 5.535672 11.013615 36 H 6.064796 4.910202 4.056505 2.556916 9.689376 37 H 10.036766 8.013099 8.054163 3.344692 7.737967 38 H 11.858791 9.955400 9.802868 4.102064 5.627722 39 H 13.965204 12.178875 11.884062 5.842889 3.486027 40 H 12.533817 11.280692 10.550628 4.846734 3.489227 41 H 10.109254 8.807020 8.109487 2.452352 5.647423 42 H 3.933101 3.308152 2.067124 4.951236 12.111533 43 H 4.152062 2.772487 2.082459 5.053925 12.336897 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610961 1.516145 0.000000 15 C 4.744125 4.148326 2.689486 1.559411 0.000000 16 C 5.148381 5.061381 3.900197 2.590412 1.483027 17 C 5.898663 5.761690 4.990706 3.821323 2.454547 18 C 6.479622 5.908845 5.304312 4.364642 2.818376 19 C 5.932111 4.986524 4.493242 3.867051 2.425009 20 C 4.977456 3.930424 3.169659 2.667489 1.472953 21 C 5.512548 4.808300 2.595595 1.470846 1.576710 22 C 6.628152 6.181002 3.869493 2.619200 2.688719 23 C 8.499796 8.397636 6.063994 4.791332 4.901587 24 C 8.811847 8.385929 6.018476 4.834574 4.749235 25 C 10.215349 9.658319 7.290809 6.184998 5.984883 26 C 11.294865 10.883491 8.486362 7.339915 7.198790 27 C 12.588242 12.073655 9.681871 8.584748 8.372988 28 C 12.909457 12.179308 9.844637 8.843414 8.523555 29 C 11.984573 11.104844 8.841256 7.917959 7.532614 30 C 10.620211 9.802124 7.517139 6.550545 6.205275 31 C 14.306909 13.515003 11.200000 10.235878 9.880312 32 H 1.080490 3.134472 4.463575 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049559 4.422087 34 H 5.199253 5.469890 4.173250 2.767722 2.221494 35 H 7.546483 6.960240 6.336214 5.359805 3.803002 36 H 5.990076 4.919446 2.755285 2.180298 2.208191 37 H 9.263036 9.314743 7.004032 5.731560 5.879564 38 H 11.217593 11.002633 8.605279 7.405456 7.369538 39 H 13.435920 13.014551 10.605634 9.483113 9.308619 40 H 12.417391 11.380494 9.210883 8.390241 7.932158 41 H 9.948691 8.986643 6.786944 5.913921 5.502117 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889204 3.185366 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062465 3.636592 2.647860 22 C 3.126238 4.172570 4.688770 4.610250 3.885673 23 C 4.788636 5.656904 6.389669 6.669600 6.161580 24 C 4.880504 5.632736 6.062412 6.221655 5.788347 25 C 6.132402 6.712395 6.954233 7.133695 6.846963 26 C 7.190480 7.746825 8.098736 8.398025 8.142825 27 C 8.396777 8.852460 9.070984 9.366391 9.200281 28 C 8.689684 9.057745 9.053352 9.246474 9.153805 29 C 7.843645 8.196878 8.050558 8.119736 8.027954 30 C 6.538166 6.990905 6.941529 6.986764 6.796239 31 C 10.051288 10.348532 10.260623 10.456207 10.431048 32 H 5.705337 6.392944 7.101161 6.700058 5.841418 33 H 5.500793 6.100545 5.994853 4.900425 3.901587 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323915 36 H 3.480396 4.387889 4.377974 3.701233 2.720764 37 H 5.620436 6.437498 7.258117 7.640158 7.172856 38 H 7.230397 7.850399 8.385037 8.760486 8.453186 39 H 9.249872 9.700237 9.989689 10.349500 10.190815 40 H 8.343189 8.616560 8.292747 8.270825 8.245849 41 H 5.999414 6.438370 6.245447 6.145754 5.942112 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444428 6.306806 5.214712 4.270474 2.796067 29 C 6.473247 5.510027 4.953700 3.761422 2.419473 30 C 5.115100 4.125915 3.772376 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345759 7.349119 9.047514 9.483570 10.918475 33 H 5.014575 6.460588 8.787336 8.611694 9.788208 34 H 2.965313 3.098462 4.346631 4.736682 6.078048 35 H 4.883919 5.320163 6.782434 6.368736 7.078879 36 H 1.084839 2.122475 4.471961 3.900313 4.928366 37 H 4.931564 3.482486 1.079475 2.207552 2.944418 38 H 6.306714 4.853565 2.728099 2.737246 2.159626 39 H 8.227599 6.870751 5.069681 4.651727 3.402483 40 H 6.926514 6.141673 5.894732 4.628786 3.402145 41 H 4.449544 3.719956 4.035149 2.670400 2.141894 42 H 2.762175 4.151188 6.480614 6.206917 7.346842 43 H 3.051761 4.063335 6.029623 6.067306 7.332094 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931777 13.254688 13.654241 12.787013 11.411516 33 H 11.074264 12.194208 12.177219 11.026465 9.779206 34 H 6.994324 8.272535 8.735500 8.028436 6.704171 35 H 8.162354 9.021012 8.932700 7.958638 6.975305 36 H 6.258308 7.315361 7.290561 6.190834 4.903152 37 H 2.915106 4.250976 5.292175 5.314298 4.314806 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624794 9.730509 9.738327 8.632243 7.368987 43 H 8.453534 9.654815 9.879096 8.944847 7.635911 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464226 4.163290 0.000000 34 H 10.127859 5.620323 6.061169 0.000000 35 H 10.054898 8.139801 6.990144 4.186910 0.000000 36 H 8.604304 6.918886 4.896926 3.974030 5.129431 37 H 6.632312 9.730603 9.760260 5.052155 7.595452 38 H 4.580447 11.775513 11.294086 6.874575 8.503431 39 H 2.671845 14.059703 13.176105 9.046160 9.917127 40 H 2.673134 13.268594 11.201497 8.646738 8.143449 41 H 4.596565 10.791820 8.889468 6.311246 6.326796 42 H 11.039576 5.196828 2.577238 4.782186 6.219361 43 H 11.231936 4.791816 3.555707 4.773909 7.296189 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622490 2.247662 0.000000 39 H 8.319416 4.699714 2.453090 0.000000 40 H 6.500082 6.336046 4.949237 4.294403 0.000000 41 H 4.083754 4.785586 4.287524 4.948721 2.478523 42 H 2.503740 7.484758 8.875009 10.707072 8.879312 43 H 3.185546 6.905729 8.517502 10.538138 9.360304 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982808 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186508 0.0636853 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3984547396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000003 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2020 761. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000888 0.000000097 -0.000000281 2 9 0.000000395 0.000001500 -0.000000221 3 9 0.000000985 -0.000000296 0.000000394 4 8 -0.000000476 -0.000000174 -0.000000201 5 1 -0.000000524 -0.000000061 -0.000000013 6 7 0.000000365 -0.000000343 0.000000130 7 7 0.000000019 -0.000000340 0.000000051 8 7 0.000000157 -0.000000576 0.000000188 9 7 -0.000000133 -0.000000092 0.000000036 10 7 -0.000000224 0.000000020 -0.000000030 11 6 -0.000000075 -0.000000505 0.000000215 12 6 0.000000458 -0.000000715 0.000000458 13 6 0.000000132 -0.000000749 0.000000107 14 6 -0.000000040 -0.000000258 -0.000000003 15 6 0.000000365 0.000000195 -0.000000022 16 6 0.000000226 0.000000666 -0.000000058 17 6 0.000000461 0.000000976 -0.000000150 18 6 0.000001031 0.000000893 0.000000119 19 6 0.000001241 0.000000668 0.000000130 20 6 0.000000832 0.000000006 0.000000271 21 6 -0.000000013 -0.000000276 0.000000060 22 6 -0.000000131 -0.000000095 -0.000000041 23 6 -0.000000856 0.000000213 -0.000000353 24 6 -0.000000510 0.000000003 -0.000000153 25 6 -0.000000398 0.000000027 -0.000000119 26 6 -0.000000729 0.000000176 -0.000000308 27 6 -0.000000697 0.000000232 -0.000000180 28 6 -0.000000323 -0.000000008 -0.000000041 29 6 0.000000042 -0.000000081 0.000000096 30 6 -0.000000016 -0.000000140 0.000000025 31 6 -0.000000095 -0.000000020 -0.000000184 32 1 -0.000000182 -0.000000155 -0.000000047 33 1 0.000000832 -0.000000817 0.000000468 34 1 -0.000000200 0.000000714 -0.000000233 35 1 0.000001191 0.000001221 0.000000062 36 1 0.000000286 -0.000000458 0.000000221 37 1 -0.000001258 0.000000333 -0.000000457 38 1 -0.000001118 0.000000275 -0.000000400 39 1 -0.000000977 0.000000276 -0.000000372 40 1 0.000000375 -0.000000230 0.000000159 41 1 0.000000256 -0.000000200 0.000000118 42 1 0.000000407 -0.000000889 0.000000356 43 1 -0.000000194 -0.000001013 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000077 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities 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= -1.23D-11 DEPred=-3.25D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.21093880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54295 0.45705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.336875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683716 5.295345 7.292372 2 9 0 -1.137250 7.903375 3.757329 3 9 0 3.818498 9.714424 3.897139 4 8 0 3.133825 5.686778 4.876749 5 1 0 3.390397 5.429202 3.965258 6 7 0 5.357737 7.367955 0.980753 7 7 0 4.538633 5.974599 2.543771 8 7 0 5.011175 7.105320 3.122094 9 7 0 2.005091 7.550176 8.468283 10 7 0 -0.404173 9.354714 15.459120 11 6 0 4.766590 6.183704 1.261104 12 6 0 5.489202 7.921391 2.171427 13 6 0 4.924866 7.275054 4.562745 14 6 0 3.516358 7.001163 5.052422 15 6 0 2.372909 8.051394 4.906472 16 6 0 1.033186 7.531647 4.539902 17 6 0 0.076995 8.365214 4.097093 18 6 0 0.271902 9.797798 4.214314 19 6 0 1.548629 10.216250 4.189091 20 6 0 2.585812 9.405069 4.366261 21 6 0 3.014534 7.630038 6.283713 22 6 0 2.263944 6.939198 7.351950 23 6 0 1.049592 5.495463 8.874045 24 6 0 1.314146 6.747654 9.348828 25 6 0 0.937949 7.291311 10.666852 26 6 0 0.268808 6.511951 11.616595 27 6 0 -0.078601 7.037659 12.848111 28 6 0 0.241585 8.363917 13.153332 29 6 0 0.910645 9.151788 12.213373 30 6 0 1.253258 8.616159 10.983685 31 6 0 -0.115858 8.912707 14.429320 32 1 0 4.496723 5.456365 0.509035 33 1 0 5.909714 8.891980 2.388660 34 1 0 0.829889 6.474788 4.644870 35 1 0 -0.578186 10.415092 4.498071 36 1 0 3.615497 8.436242 6.690840 37 1 0 0.527419 4.685077 9.359715 38 1 0 0.015056 5.481014 11.398339 39 1 0 -0.596742 6.426277 13.577750 40 1 0 1.158542 10.179977 12.450538 41 1 0 1.771375 9.219721 10.249307 42 1 0 5.255237 8.280306 4.805199 43 1 0 5.586378 6.550739 5.045170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220746 0.000000 3 F 5.967677 5.278152 0.000000 4 O 2.844516 4.940494 4.201232 0.000000 5 H 3.741707 5.163754 4.307092 0.981322 0.000000 6 N 7.591487 7.083848 4.047281 4.790713 4.066504 7 N 5.582217 6.116252 4.041843 2.738451 1.906968 8 N 5.633756 6.232459 2.971632 2.935220 2.479358 9 N 2.563262 5.673812 5.372874 4.200644 5.166706 10 N 9.355935 11.814216 12.314209 11.745542 12.724672 11 C 6.831507 6.636545 4.507054 3.998218 3.126600 12 C 6.899415 6.813610 2.997382 4.226117 3.719384 13 C 4.677090 6.147579 2.760002 2.414343 2.473613 14 C 3.359430 4.913992 2.964415 1.380145 1.915425 15 C 3.709894 3.696438 2.423665 2.484207 2.965983 16 C 3.605596 2.336963 3.596613 2.815971 3.210442 17 C 4.713327 1.342805 3.982361 4.138368 4.429016 18 C 5.633804 2.404867 3.561727 5.052714 5.373237 19 C 5.819270 3.570680 2.342941 4.847870 5.134009 20 C 5.125010 4.060428 1.354729 3.792968 4.076234 21 C 2.870411 4.867713 3.269061 2.402090 3.218724 22 C 1.744267 5.041731 4.696194 2.907210 3.875393 23 C 1.715764 6.063093 7.087740 4.512094 5.438745 24 C 2.544561 6.213685 6.692863 4.943296 5.918780 25 C 3.990885 7.240344 7.745841 6.397006 7.375183 26 C 4.709671 8.104388 9.079986 7.369854 8.334244 27 C 6.083392 9.193069 10.122863 8.699837 9.670893 28 C 6.771021 9.507794 10.014754 9.167004 10.146344 29 C 6.299686 8.789601 8.827906 8.412780 9.382869 30 C 4.983863 7.644789 7.616152 7.029400 7.998899 31 C 8.201207 10.768165 11.271590 10.593331 11.572607 32 H 7.345243 6.948447 5.483640 4.581212 3.629072 33 H 7.405486 7.246398 2.706493 4.916245 4.563272 34 H 3.021486 2.588092 4.470585 2.445987 2.848039 35 H 6.255887 2.677680 4.492536 6.023236 6.394735 36 H 3.736155 5.610529 3.078917 3.329037 4.064697 37 H 2.446090 6.671978 8.121901 5.281453 6.152279 38 H 4.435974 8.098189 9.415729 7.231887 8.163720 39 H 6.781259 9.945583 11.136449 9.495862 10.454255 40 H 7.123350 9.274991 8.969545 9.025124 9.977526 41 H 4.914456 7.234545 6.692196 6.572849 7.515221 42 H 5.277479 6.488760 2.223846 3.351402 3.508835 43 H 4.675115 6.978204 3.801616 2.605727 2.691912 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205885 6.633334 6.149486 0.000000 10 N 15.708912 14.235967 13.659721 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439422 12 C 1.319575 2.198232 1.340989 7.206055 14.606474 13 C 3.609248 2.432410 1.453180 4.884057 12.306691 14 C 4.483715 2.896931 2.443663 3.775375 11.367020 15 C 4.978710 3.819135 3.322575 3.615662 10.989505 16 C 5.603220 4.324014 4.244565 4.046865 11.163283 17 C 6.212273 5.294720 5.184987 4.846560 11.415178 18 C 6.498137 5.967626 5.559055 5.113903 11.273822 19 C 5.737205 5.444154 4.775521 5.062390 11.470363 20 C 4.826496 4.347770 3.566396 4.539212 11.488867 21 C 5.803505 4.364690 3.775941 2.407842 9.942342 22 C 7.095600 5.405853 5.046439 1.298653 8.870162 23 C 9.185335 7.243986 7.167336 2.302057 7.769844 24 C 9.314509 7.569922 7.250390 1.377245 6.861855 25 C 10.647108 8.982377 8.576079 2.457541 5.387463 26 C 11.821636 10.041727 9.746726 3.742253 4.826925 27 C 13.057452 11.341445 10.977513 4.877226 3.506010 28 C 13.241550 11.693428 11.178497 5.071667 2.591397 29 C 12.211898 10.805463 10.181048 4.217662 3.507819 30 C 10.884089 9.434176 8.843595 2.833516 4.829292 31 C 14.601727 13.098207 12.546173 6.472161 1.157145 32 H 2.148962 2.100113 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349036 14.522954 34 H 5.892784 4.291804 4.494393 4.141987 11.258992 35 H 7.542662 7.051177 6.639944 5.535670 11.013595 36 H 6.064794 4.910199 4.056503 2.556917 9.689379 37 H 10.036773 8.013102 8.054164 3.344692 7.737966 38 H 11.858790 9.955388 9.802847 4.102061 5.627722 39 H 13.965203 12.178866 11.884047 5.842887 3.486026 40 H 12.533821 11.280703 10.550647 4.846736 3.489227 41 H 10.109259 8.807033 8.109511 2.452356 5.647422 42 H 3.933100 3.308151 2.067124 4.951235 12.111536 43 H 4.152060 2.772491 2.082460 5.053929 12.336909 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540596 0.000000 14 C 4.074973 3.610965 1.516145 0.000000 15 C 4.744120 4.148331 2.689486 1.559411 0.000000 16 C 5.148375 5.061389 3.900197 2.590412 1.483026 17 C 5.898654 5.761697 4.990705 3.821323 2.454546 18 C 6.479610 5.908851 5.304312 4.364641 2.818376 19 C 5.932100 4.986528 4.493243 3.867051 2.425011 20 C 4.977447 3.930429 3.169659 2.667489 1.472953 21 C 5.512547 4.808301 2.595595 1.470846 1.576711 22 C 6.628152 6.181004 3.869492 2.619200 2.688720 23 C 8.499800 8.397639 6.063992 4.791332 4.901590 24 C 8.811849 8.385931 6.018475 4.834574 4.749236 25 C 10.215350 9.658320 7.290809 6.184998 5.984883 26 C 11.294865 10.883485 8.486342 7.339910 7.198811 27 C 12.588242 12.073649 9.681856 8.584744 8.373004 28 C 12.909457 12.179309 9.844640 8.843415 8.523551 29 C 11.984574 11.104853 8.841279 7.917964 7.532589 30 C 10.620212 9.802133 7.517163 6.550551 6.205248 31 C 14.306909 13.515004 11.200004 10.235878 9.880306 32 H 1.080490 3.134472 4.463575 4.897946 5.530118 33 H 3.148471 1.079844 2.882884 4.049564 4.422097 34 H 5.199251 5.469898 4.173250 2.767723 2.221494 35 H 7.546471 6.960245 6.336213 5.359805 3.803001 36 H 5.990073 4.919445 2.755285 2.180297 2.208190 37 H 9.263042 9.314747 7.004031 5.731561 5.879567 38 H 11.217593 11.002619 8.605241 7.405447 7.369578 39 H 13.435919 13.014541 10.605607 9.483107 9.308647 40 H 12.417392 11.380508 9.210920 8.390249 7.932118 41 H 9.948693 8.986660 6.786990 5.913932 5.502065 42 H 4.146700 2.668392 1.085569 2.172792 2.893177 43 H 3.889206 3.185362 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641267 3.735093 4.062466 3.636594 2.647859 22 C 3.126239 4.172572 4.688772 4.610252 3.885673 23 C 4.788643 5.656914 6.389678 6.669607 6.161583 24 C 4.880507 5.632740 6.062415 6.221658 5.788347 25 C 6.132401 6.712395 6.954232 7.133694 6.846961 26 C 7.190524 7.746888 8.098800 8.398070 8.142848 27 C 8.396811 8.852510 9.071035 9.366427 9.200299 28 C 8.689677 9.057735 9.053341 9.246465 9.153798 29 C 7.843598 8.196809 8.050482 8.119680 8.027920 30 C 6.538114 6.990830 6.941449 6.986705 6.796203 31 C 10.051279 10.348519 10.260608 10.456195 10.431040 32 H 5.705328 6.392930 7.101144 6.700043 5.841407 33 H 5.500806 6.100560 5.994868 4.900439 3.901600 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387888 4.377973 3.701232 2.720762 37 H 5.620441 6.437506 7.258124 7.640164 7.172858 38 H 7.230480 7.850518 8.385154 8.760569 8.453231 39 H 9.249930 9.700322 9.989776 10.349562 10.190848 40 H 8.343112 8.616446 8.292621 8.270731 8.245794 41 H 5.999318 6.438233 6.245297 6.145641 5.942045 42 H 4.296113 5.227123 5.242668 4.226869 2.929776 43 H 4.684980 5.877455 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861980 3.587593 2.540018 1.474542 0.000000 26 C 6.101538 4.727611 3.027285 2.508198 1.398986 27 C 7.280778 5.975366 4.409580 3.777411 2.419836 28 C 7.444428 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953699 3.761422 2.419473 30 C 5.115102 4.125916 3.772374 2.483501 1.398222 31 C 8.820176 7.723170 6.625475 5.704714 4.230319 32 H 6.345757 7.349121 9.047520 9.483573 10.918477 33 H 5.014578 6.460591 8.787338 8.611696 9.788209 34 H 2.965313 3.098463 4.346639 4.736685 6.078047 35 H 4.883921 5.320166 6.782445 6.368741 7.078880 36 H 1.084839 2.122475 4.471960 3.900313 4.928367 37 H 4.931565 3.482486 1.079475 2.207552 2.944418 38 H 6.306709 4.853563 2.728102 2.737245 2.159626 39 H 8.227596 6.870750 5.069682 4.651727 3.402483 40 H 6.926517 6.141674 5.894731 4.628786 3.402145 41 H 4.449548 3.719958 4.035148 2.670400 2.141894 42 H 2.762173 4.151186 6.480610 6.206914 7.346840 43 H 3.051763 4.063337 6.029620 6.067307 7.332097 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931781 13.254693 13.654241 12.787010 11.411514 33 H 11.074255 12.194201 12.177221 11.026476 9.779218 34 H 6.994365 8.272566 8.735494 8.028393 6.704125 35 H 8.162432 9.021076 8.932687 7.958546 6.975209 36 H 6.258297 7.315352 7.290564 6.190848 4.903168 37 H 2.915108 4.250977 5.292173 5.314295 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624771 9.730490 9.738328 8.632265 7.369011 43 H 8.453501 9.654790 9.879106 8.944891 7.635958 31 32 33 34 35 31 C 0.000000 32 H 15.066404 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127850 5.620319 6.061182 0.000000 35 H 10.054880 8.139783 6.990159 4.186910 0.000000 36 H 8.604306 6.918883 4.896926 3.974030 5.129431 37 H 6.632311 9.730611 9.760263 5.052160 7.595460 38 H 4.580448 11.775521 11.294069 6.874656 8.503574 39 H 2.671845 14.059709 13.176092 9.046214 9.917236 40 H 2.673134 13.268589 11.201516 8.646670 8.143294 41 H 4.596565 10.791815 8.889490 6.311163 6.326616 42 H 11.039578 5.196827 2.577236 4.782187 6.219362 43 H 11.231948 4.791818 3.555699 4.773909 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543497 0.000000 38 H 6.622469 2.247670 0.000000 39 H 8.319402 4.699716 2.453090 0.000000 40 H 6.500104 6.336042 4.949237 4.294403 0.000000 41 H 4.083787 4.785583 4.287525 4.948721 2.478522 42 H 2.503739 7.484755 8.874967 10.707041 8.879351 43 H 3.185550 6.905727 8.517436 10.538092 9.360373 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982891 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186510 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3985636238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000073 0.000057 -0.000037 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1968 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2479 2422. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000777 0.000000096 -0.000000320 2 9 0.000000610 0.000001638 -0.000000155 3 9 0.000001183 -0.000000301 0.000000280 4 8 -0.000000502 -0.000000042 -0.000000063 5 1 -0.000000455 -0.000000177 -0.000000256 6 7 0.000000291 -0.000000502 0.000000579 7 7 -0.000000134 -0.000000439 0.000000014 8 7 0.000000284 -0.000000448 0.000000569 9 7 -0.000000108 -0.000000087 0.000000057 10 7 -0.000000292 0.000000172 0.000000275 11 6 0.000000072 -0.000000364 -0.000000118 12 6 0.000000484 -0.000000635 -0.000000101 13 6 0.000000130 -0.000000667 0.000000039 14 6 -0.000000200 -0.000000481 0.000000115 15 6 0.000000561 0.000000363 0.000000193 16 6 0.000000253 0.000000583 -0.000000085 17 6 0.000000180 0.000000715 -0.000000214 18 6 0.000001165 0.000001232 0.000000016 19 6 0.000001245 0.000000291 0.000000267 20 6 0.000000534 0.000000159 0.000000275 21 6 -0.000000086 -0.000000135 -0.000000160 22 6 -0.000000242 -0.000000094 0.000000075 23 6 -0.000000945 0.000000197 -0.000000353 24 6 -0.000000476 -0.000000003 -0.000000147 25 6 -0.000000432 -0.000000067 -0.000000182 26 6 -0.000000777 0.000000191 -0.000000263 27 6 -0.000000757 0.000000026 -0.000000348 28 6 -0.000000268 0.000000080 -0.000000091 29 6 0.000000170 -0.000000149 -0.000000071 30 6 0.000000047 0.000000012 0.000000073 31 6 -0.000000082 -0.000000125 -0.000000265 32 1 -0.000000210 -0.000000185 0.000000007 33 1 0.000000863 -0.000000868 0.000000507 34 1 -0.000000210 0.000000694 -0.000000210 35 1 0.000001144 0.000001173 0.000000060 36 1 0.000000289 -0.000000507 0.000000268 37 1 -0.000001249 0.000000380 -0.000000435 38 1 -0.000001165 0.000000315 -0.000000428 39 1 -0.000001030 0.000000281 -0.000000355 40 1 0.000000426 -0.000000200 0.000000200 41 1 0.000000275 -0.000000247 0.000000158 42 1 0.000000449 -0.000000855 0.000000361 43 1 -0.000000255 -0.000001024 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000083 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities 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=-2.34D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.91529325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55972 0.44028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 -0.00000 0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 -0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 -0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53939 -0.00000 -0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 -0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 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0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.194942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683746 5.295344 7.292378 2 9 0 -1.137250 7.903357 3.757355 3 9 0 3.818491 9.714431 3.897137 4 8 0 3.133841 5.686783 4.876753 5 1 0 3.390422 5.429201 3.965265 6 7 0 5.357688 7.367956 0.980737 7 7 0 4.538657 5.974584 2.543778 8 7 0 5.011172 7.105325 3.122086 9 7 0 2.005112 7.550176 8.468290 10 7 0 -0.404217 9.354719 15.459104 11 6 0 4.766586 6.183688 1.261106 12 6 0 5.489155 7.921406 2.171403 13 6 0 4.924873 7.275067 4.562735 14 6 0 3.516369 7.001169 5.052422 15 6 0 2.372914 8.051396 4.906478 16 6 0 1.033192 7.531642 4.539918 17 6 0 0.076994 8.365202 4.097110 18 6 0 0.271896 9.797788 4.214325 19 6 0 1.548621 10.216247 4.189095 20 6 0 2.585808 9.405071 4.366265 21 6 0 3.014549 7.630042 6.283715 22 6 0 2.263968 6.939199 7.351956 23 6 0 1.049619 5.495460 8.874049 24 6 0 1.314167 6.747652 9.348832 25 6 0 0.937961 7.291309 10.666854 26 6 0 0.268759 6.511968 11.616569 27 6 0 -0.078661 7.037677 12.848082 28 6 0 0.241572 8.363918 13.153326 29 6 0 0.910692 9.151771 12.213394 30 6 0 1.253316 8.616141 10.983709 31 6 0 -0.115886 8.912710 14.429308 32 1 0 4.496730 5.456334 0.509047 33 1 0 5.909638 8.892010 2.388623 34 1 0 0.829899 6.474782 4.644890 35 1 0 -0.578194 10.415078 4.498083 36 1 0 3.615509 8.436250 6.690840 37 1 0 0.527448 4.685072 9.359720 38 1 0 0.014963 5.481045 11.398293 39 1 0 -0.596851 6.426310 13.577698 40 1 0 1.158624 10.179947 12.450577 41 1 0 1.771476 9.219690 10.249352 42 1 0 5.255240 8.280321 4.805183 43 1 0 5.586392 6.550758 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220741 0.000000 3 F 5.967674 5.278153 0.000000 4 O 2.844512 4.940493 4.201231 0.000000 5 H 3.741703 5.163767 4.307097 0.981322 0.000000 6 N 7.591468 7.083819 4.047279 4.790697 4.066487 7 N 5.582212 6.116279 4.041866 2.738450 1.906964 8 N 5.633750 6.232457 2.971637 2.935216 2.479350 9 N 2.563262 5.673807 5.372874 4.200643 5.166706 10 N 9.355935 11.814174 12.314208 11.745542 12.724673 11 C 6.831493 6.636551 4.507071 3.998208 3.126588 12 C 6.899400 6.813576 2.997368 4.226105 3.719369 13 C 4.677089 6.147579 2.760000 2.414343 2.473607 14 C 3.359427 4.913992 2.964414 1.380145 1.915426 15 C 3.709891 3.696438 2.423664 2.484208 2.965992 16 C 3.605591 2.336963 3.596614 2.815971 3.210454 17 C 4.713323 1.342804 3.982362 4.138368 4.429028 18 C 5.633803 2.404866 3.561727 5.052713 5.373248 19 C 5.819270 3.570680 2.342941 4.847870 5.134018 20 C 5.125008 4.060428 1.354730 3.792968 4.076241 21 C 2.870410 4.867713 3.269060 2.402089 3.218726 22 C 1.744267 5.041730 4.696193 2.907208 3.875393 23 C 1.715764 6.063078 7.087737 4.512091 5.438742 24 C 2.544561 6.213672 6.692862 4.943294 5.918779 25 C 3.990885 7.240322 7.745840 6.397005 7.375182 26 C 4.709670 8.104324 9.079978 7.369854 8.334244 27 C 6.083391 9.193004 10.122856 8.699838 9.670893 28 C 6.771021 9.507762 10.014753 9.167003 10.146344 29 C 6.299686 8.789607 8.827911 8.412779 9.382869 30 C 4.983863 7.644806 7.616158 7.029398 7.998898 31 C 8.201207 10.768127 11.271589 10.593331 11.572607 32 H 7.345228 6.948465 5.483663 4.581204 3.629063 33 H 7.405470 7.246343 2.706453 4.916230 4.563255 34 H 3.021476 2.588092 4.470586 2.445987 2.848053 35 H 6.255888 2.677678 4.492537 6.023236 6.394746 36 H 3.736155 5.610528 3.078916 3.329037 4.064698 37 H 2.446090 6.671961 8.121898 5.281449 6.152275 38 H 4.435973 8.098093 9.415716 7.231888 8.163719 39 H 6.781258 9.945493 11.136438 9.495863 10.454255 40 H 7.123350 9.275020 8.969555 9.025122 9.977526 41 H 4.914456 7.234600 6.692209 6.572845 7.515220 42 H 5.277480 6.488758 2.223840 3.351403 3.508831 43 H 4.675116 6.978204 3.801613 2.605728 2.691904 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205877 6.633339 6.149487 0.000000 10 N 15.708911 14.235974 13.659730 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206049 14.606478 13 C 3.609248 2.432408 1.453180 4.884060 12.306705 14 C 4.483705 2.896937 2.443662 3.775375 11.367023 15 C 4.978696 3.819155 3.322576 3.615661 10.989496 16 C 5.603199 4.324036 4.244564 4.046861 11.163260 17 C 6.212247 5.294746 5.184986 4.846557 11.415148 18 C 6.498113 5.967653 5.559055 5.113904 11.273796 19 C 5.737188 5.444180 4.775522 5.062393 11.470349 20 C 4.826485 4.347795 3.566399 4.539213 11.488858 21 C 5.803497 4.364697 3.775942 2.407843 9.942345 22 C 7.095589 5.405855 5.046438 1.298653 8.870163 23 C 9.185319 7.243982 7.167332 2.302057 7.769843 24 C 9.314498 7.569923 7.250390 1.377245 6.861855 25 C 10.647100 8.982379 8.576081 2.457541 5.387463 26 C 11.821626 10.041730 9.746733 3.742253 4.826925 27 C 13.057445 11.341449 10.977522 4.877227 3.506010 28 C 13.241545 11.693433 11.178503 5.071668 2.591397 29 C 12.211895 10.805468 10.181050 4.217662 3.507820 30 C 10.884085 9.434179 8.843595 2.833516 4.829293 31 C 14.601725 13.098213 12.546181 6.472161 1.157145 32 H 2.148963 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130129 7.349026 14.522959 34 H 5.892763 4.291825 4.494393 4.141978 11.258965 35 H 7.542638 7.051203 6.639944 5.535673 11.013565 36 H 6.064794 4.910206 4.056506 2.556919 9.689388 37 H 10.036755 8.013096 8.054160 3.344691 7.737964 38 H 11.858778 9.955391 9.802856 4.102062 5.627721 39 H 13.965195 12.178871 11.884058 5.842888 3.486026 40 H 12.533821 11.280708 10.550648 4.846736 3.489228 41 H 10.109256 8.807035 8.109506 2.452355 5.647423 42 H 3.933103 3.308152 2.067124 4.951241 12.111557 43 H 4.152066 2.772478 2.082459 5.053932 12.336930 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610954 1.516145 0.000000 15 C 4.744126 4.148312 2.689487 1.559412 0.000000 16 C 5.148380 5.061362 3.900197 2.590411 1.483026 17 C 5.898660 5.761665 4.990704 3.821323 2.454547 18 C 6.479620 5.908819 5.304311 4.364641 2.818376 19 C 5.932112 4.986501 4.493242 3.867052 2.425011 20 C 4.977460 3.930408 3.169659 2.667489 1.472953 21 C 5.512547 4.808293 2.595596 1.470846 1.576710 22 C 6.628148 6.180994 3.869493 2.619199 2.688720 23 C 8.499788 8.397628 6.063994 4.791330 4.901585 24 C 8.811842 8.385923 6.018479 4.834574 4.749232 25 C 10.215346 9.658316 7.290816 6.184999 5.984877 26 C 11.294859 10.883483 8.486359 7.339912 7.198793 27 C 12.588237 12.073650 9.681873 8.584747 8.372987 28 C 12.909456 12.179309 9.844651 8.843417 8.523543 29 C 11.984576 11.104851 8.841281 7.917965 7.532592 30 C 10.620212 9.802129 7.517161 6.550550 6.205254 31 C 14.306909 13.515007 11.200017 10.235881 9.880298 32 H 1.080490 3.134472 4.463574 4.897947 5.530130 33 H 3.148472 1.079844 2.882886 4.049548 4.422063 34 H 5.199253 5.469874 4.173250 2.767722 2.221494 35 H 7.546480 6.960213 6.336213 5.359806 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263028 9.314735 7.004033 5.731559 5.879561 38 H 11.217583 11.002619 8.605264 7.405450 7.369551 39 H 13.435913 13.014544 10.605630 9.483110 9.308623 40 H 12.417396 11.380506 9.210917 8.390249 7.932128 41 H 9.948696 8.986653 6.786978 5.913929 5.502085 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889201 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366540 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641266 3.735094 4.062468 3.636596 2.647860 22 C 3.126237 4.172573 4.688775 4.610256 3.885673 23 C 4.788632 5.656904 6.389672 6.669604 6.161578 24 C 4.880497 5.632730 6.062411 6.221656 5.788344 25 C 6.132387 6.712380 6.954222 7.133689 6.846956 26 C 7.190486 7.746839 8.098755 8.398041 8.142829 27 C 8.396774 8.852461 9.070990 9.366398 9.200281 28 C 8.689658 9.057712 9.053322 9.246456 9.153791 29 C 7.843601 8.196817 8.050497 8.119695 8.027927 30 C 6.538123 6.990848 6.941472 6.986725 6.796214 31 C 10.051257 10.348492 10.260586 10.456183 10.431031 32 H 5.705341 6.392947 7.101165 6.700065 5.841427 33 H 5.500763 6.100507 5.994811 4.900385 3.901557 34 H 1.081341 2.107277 3.396929 3.837039 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377975 3.701236 2.720762 37 H 5.620429 6.437494 7.258117 7.640160 7.172853 38 H 7.230425 7.850444 8.385086 8.760523 8.453202 39 H 9.249880 9.700254 9.989712 10.349519 10.190822 40 H 8.343128 8.616474 8.292658 8.270762 8.245810 41 H 5.999351 6.438284 6.245357 6.145690 5.942072 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877454 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345760 7.349117 9.047506 9.483566 10.918471 33 H 5.014563 6.460577 8.787325 8.611686 9.788203 34 H 2.965311 3.098458 4.346623 4.736670 6.078029 35 H 4.883924 5.320171 6.782440 6.368737 7.078869 36 H 1.084839 2.122475 4.471962 3.900316 4.928371 37 H 4.931564 3.482485 1.079475 2.207551 2.944417 38 H 6.306711 4.853563 2.728099 2.737245 2.159625 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926518 6.141675 5.894731 4.628786 3.402145 41 H 4.449548 3.719958 4.035149 2.670400 2.141894 42 H 2.762176 4.151189 6.480615 6.206922 7.346851 43 H 3.051763 4.063336 6.029624 6.067312 7.332106 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654238 12.787012 11.411515 33 H 11.074254 12.194202 12.177220 11.026471 9.779210 34 H 6.994324 8.272526 8.735471 8.028390 6.704128 35 H 8.162380 9.021023 8.932665 7.958565 6.975239 36 H 6.258307 7.315363 7.290570 6.190849 4.903167 37 H 2.915105 4.250975 5.292172 5.314295 4.314804 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624792 9.730513 9.738344 8.632272 7.369013 43 H 8.453529 9.654819 9.879121 8.944889 7.635950 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464229 4.163291 0.000000 34 H 10.127825 5.620328 6.061145 0.000000 35 H 10.054853 8.139804 6.990102 4.186909 0.000000 36 H 8.604314 6.918888 4.896919 3.974027 5.129434 37 H 6.632310 9.730594 9.760250 5.052144 7.595454 38 H 4.580447 11.775505 11.294070 6.874596 8.503494 39 H 2.671845 14.059697 13.176095 9.046161 9.917159 40 H 2.673134 13.268595 11.201510 8.646679 8.143340 41 H 4.596565 10.791821 8.889477 6.311186 6.326689 42 H 11.039597 5.196829 2.577239 4.782187 6.219361 43 H 11.231966 4.791810 3.555719 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622483 2.247664 0.000000 39 H 8.319415 4.699713 2.453090 0.000000 40 H 6.500102 6.336043 4.949237 4.294403 0.000000 41 H 4.083778 4.785584 4.287524 4.948721 2.478523 42 H 2.503743 7.484760 8.874995 10.707070 8.879351 43 H 3.185550 6.905732 8.517477 10.538131 9.360361 41 42 43 41 H 0.000000 42 H 6.531309 0.000000 43 H 6.982865 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186520 0.0636855 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3992451881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000045 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000000 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3123 2940. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000798 0.000000162 -0.000000219 2 9 0.000000313 0.000001466 -0.000000295 3 9 0.000000999 -0.000000224 0.000000373 4 8 -0.000000509 -0.000000074 -0.000000008 5 1 -0.000000475 -0.000000225 -0.000000248 6 7 0.000000498 -0.000000565 0.000000267 7 7 -0.000000271 -0.000000403 0.000000074 8 7 0.000000239 -0.000000706 0.000000032 9 7 -0.000000163 -0.000000153 -0.000000075 10 7 -0.000000061 -0.000000048 -0.000000196 11 6 0.000000033 -0.000000221 0.000000060 12 6 0.000000510 -0.000000591 0.000000352 13 6 0.000000031 -0.000000719 0.000000307 14 6 0.000000005 -0.000000181 0.000000114 15 6 0.000000258 -0.000000020 0.000000154 16 6 0.000000147 0.000000622 -0.000000168 17 6 0.000000680 0.000001105 -0.000000024 18 6 0.000000971 0.000000988 0.000000066 19 6 0.000001031 0.000000358 0.000000316 20 6 0.000000959 0.000000224 0.000000103 21 6 0.000000228 -0.000000234 0.000000143 22 6 -0.000000494 -0.000000011 -0.000000144 23 6 -0.000000989 0.000000157 -0.000000277 24 6 -0.000000508 0.000000086 -0.000000182 25 6 -0.000000472 0.000000064 -0.000000141 26 6 -0.000000831 0.000000178 -0.000000244 27 6 -0.000000740 0.000000107 -0.000000328 28 6 -0.000000238 0.000000045 -0.000000158 29 6 0.000000090 -0.000000131 -0.000000001 30 6 0.000000021 -0.000000113 0.000000032 31 6 -0.000000293 0.000000097 0.000000201 32 1 -0.000000184 -0.000000142 -0.000000005 33 1 0.000000870 -0.000000876 0.000000426 34 1 -0.000000188 0.000000722 -0.000000231 35 1 0.000001228 0.000001210 0.000000024 36 1 0.000000377 -0.000000518 0.000000207 37 1 -0.000001188 0.000000280 -0.000000427 38 1 -0.000001099 0.000000274 -0.000000388 39 1 -0.000000976 0.000000259 -0.000000341 40 1 0.000000441 -0.000000215 0.000000198 41 1 0.000000296 -0.000000206 0.000000149 42 1 0.000000453 -0.000000840 0.000000328 43 1 -0.000000203 -0.000000989 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000046 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities 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= -7.28D-12 DEPred=-3.19D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.63334521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 -0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 -0.00000 0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 -0.00000 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2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 -0.00000 0.00000 -0.00000 -0.00000 2.64226 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 0.00000 0.00000 0.00000 0.00000 1.55233 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 -0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A6 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95567 0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 -0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 -0.00000 -0.00000 2.12858 A25 2.10609 0.00000 0.00000 -0.00000 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3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D99 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D100 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D101 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D102 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D103 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D104 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D105 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D108 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D112 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.978026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683739 5.295345 7.292378 2 9 0 -1.137254 7.903349 3.757347 3 9 0 3.818482 9.714431 3.897128 4 8 0 3.133841 5.686782 4.876753 5 1 0 3.390420 5.429202 3.965264 6 7 0 5.357711 7.367955 0.980743 7 7 0 4.538655 5.974591 2.543778 8 7 0 5.011176 7.105328 3.122089 9 7 0 2.005101 7.550179 8.468286 10 7 0 -0.404193 9.354716 15.459113 11 6 0 4.766595 6.183693 1.261108 12 6 0 5.489174 7.921404 2.171411 13 6 0 4.924870 7.275071 4.562739 14 6 0 3.516365 7.001170 5.052422 15 6 0 2.372909 8.051394 4.906474 16 6 0 1.033188 7.531637 4.539911 17 6 0 0.076989 8.365196 4.097104 18 6 0 0.271886 9.797783 4.214320 19 6 0 1.548611 10.216242 4.189091 20 6 0 2.585800 9.405069 4.366258 21 6 0 3.014541 7.630044 6.283713 22 6 0 2.263957 6.939201 7.351953 23 6 0 1.049613 5.495461 8.874049 24 6 0 1.314159 6.747655 9.348830 25 6 0 0.937956 7.291311 10.666853 26 6 0 0.268750 6.511972 11.616567 27 6 0 -0.078664 7.037680 12.848082 28 6 0 0.241580 8.363918 13.153330 29 6 0 0.910704 9.151768 12.213399 30 6 0 1.253322 8.616140 10.983712 31 6 0 -0.115870 8.912708 14.429315 32 1 0 4.496738 5.456341 0.509047 33 1 0 5.909665 8.892004 2.388633 34 1 0 0.829897 6.474777 4.644882 35 1 0 -0.578204 10.415070 4.498079 36 1 0 3.615500 8.436252 6.690838 37 1 0 0.527447 4.685071 9.359722 38 1 0 0.014947 5.481052 11.398288 39 1 0 -0.596856 6.426314 13.577698 40 1 0 1.158646 10.179942 12.450585 41 1 0 1.771486 9.219687 10.249356 42 1 0 5.255233 8.280327 4.805186 43 1 0 5.586390 6.550765 5.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220741 0.000000 3 F 5.967677 5.278151 0.000000 4 O 2.844514 4.940495 4.201232 0.000000 5 H 3.741706 5.163765 4.307095 0.981322 0.000000 6 N 7.591477 7.083837 4.047280 4.790703 4.066493 7 N 5.582214 6.116273 4.041857 2.738449 1.906964 8 N 5.633753 6.232462 2.971636 2.935217 2.479353 9 N 2.563262 5.673806 5.372878 4.200644 5.166707 10 N 9.355935 11.814194 12.314215 11.745543 12.724674 11 C 6.831499 6.636555 4.507065 3.998211 3.126591 12 C 6.899407 6.813594 2.997375 4.226109 3.719375 13 C 4.677090 6.147580 2.760001 2.414343 2.473610 14 C 3.359429 4.913992 2.964416 1.380145 1.915427 15 C 3.709892 3.696438 2.423665 2.484208 2.965990 16 C 3.605592 2.336963 3.596613 2.815971 3.210451 17 C 4.713323 1.342805 3.982360 4.138369 4.429026 18 C 5.633801 2.404866 3.561727 5.052715 5.373247 19 C 5.819268 3.570679 2.342941 4.847870 5.134016 20 C 5.125009 4.060428 1.354729 3.792968 4.076240 21 C 2.870411 4.867712 3.269064 2.402090 3.218726 22 C 1.744267 5.041727 4.696196 2.907210 3.875394 23 C 1.715764 6.063081 7.087742 4.512093 5.438744 24 C 2.544561 6.213674 6.692866 4.943296 5.918781 25 C 3.990885 7.240329 7.745845 6.397006 7.375183 26 C 4.709670 8.104327 9.079982 7.369856 8.334246 27 C 6.083391 9.193012 10.122861 8.699839 9.670895 28 C 6.771021 9.507776 10.014759 9.167004 10.146345 29 C 6.299686 8.789625 8.827918 8.412779 9.382869 30 C 4.983863 7.644821 7.616165 7.029398 7.998899 31 C 8.201207 10.768145 11.271595 10.593331 11.572608 32 H 7.345234 6.948465 5.483653 4.581206 3.629065 33 H 7.405479 7.246370 2.706471 4.916237 4.563262 34 H 3.021480 2.588092 4.470585 2.445988 2.848050 35 H 6.255884 2.677679 4.492537 6.023237 6.394745 36 H 3.736154 5.610528 3.078922 3.329037 4.064698 37 H 2.446090 6.671968 8.121903 5.281451 6.152278 38 H 4.435973 8.098091 9.415720 7.231891 8.163722 39 H 6.781258 9.945500 11.136443 9.495865 10.454257 40 H 7.123350 9.275043 8.969563 9.025121 9.977526 41 H 4.914456 7.234618 6.692216 6.572845 7.515220 42 H 5.277481 6.488758 2.223843 3.351403 3.508834 43 H 4.675117 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149488 0.000000 10 N 15.708913 14.235971 13.659726 7.611354 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206054 14.606478 13 C 3.609248 2.432409 1.453180 4.884059 12.306698 14 C 4.483710 2.896935 2.443663 3.775375 11.367022 15 C 4.978704 3.819149 3.322578 3.615661 10.989501 16 C 5.603211 4.324030 4.244567 4.046861 11.163273 17 C 6.212264 5.294740 5.184990 4.846555 11.415163 18 C 6.498130 5.967647 5.559060 5.113900 11.273808 19 C 5.737201 5.444173 4.775525 5.062389 11.470356 20 C 4.826493 4.347787 3.566400 4.539213 11.488865 21 C 5.803501 4.364694 3.775942 2.407843 9.942344 22 C 7.095594 5.405855 5.046440 1.298653 8.870163 23 C 9.185326 7.243984 7.167335 2.302057 7.769844 24 C 9.314503 7.569923 7.250391 1.377245 6.861855 25 C 10.647105 8.982379 8.576081 2.457541 5.387463 26 C 11.821632 10.041731 9.746734 3.742254 4.826925 27 C 13.057450 11.341449 10.977521 4.877227 3.506011 28 C 13.241549 11.693431 11.178501 5.071668 2.591397 29 C 12.211897 10.805464 10.181046 4.217661 3.507820 30 C 10.884088 9.434176 8.843593 2.833516 4.829293 31 C 14.601728 13.098211 12.546178 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598948 16.208669 33 H 2.146982 3.227234 2.130130 7.349033 14.522959 34 H 5.892774 4.291818 4.494394 4.141981 11.258980 35 H 7.542656 7.051198 6.639948 5.535667 11.013578 36 H 6.064796 4.910203 4.056506 2.556918 9.689383 37 H 10.036763 8.013098 8.054162 3.344691 7.737965 38 H 11.858785 9.955394 9.802859 4.102062 5.627722 39 H 13.965201 12.178871 11.884058 5.842888 3.486026 40 H 12.533822 11.280703 10.550643 4.846735 3.489227 41 H 10.109258 8.807030 8.109502 2.452354 5.647423 42 H 3.933102 3.308152 2.067124 4.951240 12.111547 43 H 4.152063 2.772484 2.082459 5.053930 12.336917 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610959 1.516145 0.000000 15 C 4.744126 4.148322 2.689486 1.559411 0.000000 16 C 5.148382 5.061376 3.900197 2.590412 1.483027 17 C 5.898664 5.761683 4.990705 3.821323 2.454547 18 C 6.479623 5.908838 5.304312 4.364642 2.818376 19 C 5.932113 4.986517 4.493242 3.867051 2.425010 20 C 4.977458 3.930419 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628151 6.181000 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063994 4.791332 4.901587 24 C 8.811846 8.385928 6.018478 4.834575 4.749233 25 C 10.215348 9.658320 7.290813 6.184999 5.984879 26 C 11.294862 10.883487 8.486357 7.339913 7.198795 27 C 12.588240 12.073653 9.681870 8.584747 8.372990 28 C 12.909457 12.179311 9.844645 8.843417 8.523548 29 C 11.984576 11.104851 8.841274 7.917963 7.532597 30 C 10.620213 9.802130 7.517155 6.550549 6.205259 31 C 14.306910 13.515007 11.200011 10.235880 9.880303 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049556 4.422080 34 H 5.199254 5.469885 4.173250 2.767723 2.221494 35 H 7.546484 6.960232 6.336214 5.359805 3.803002 36 H 5.990077 4.919446 2.755286 2.180298 2.208190 37 H 9.263034 9.314741 7.004033 5.731560 5.879564 38 H 11.217588 11.002624 8.605265 7.405452 7.369552 39 H 13.435917 13.014547 10.605628 9.483111 9.308626 40 H 12.417395 11.380505 9.210908 8.390247 7.932135 41 H 9.948695 8.986653 6.786970 5.913928 5.502091 42 H 4.146701 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185369 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062466 3.636594 2.647860 22 C 3.126236 4.172569 4.688771 4.610251 3.885673 23 C 4.788636 5.656905 6.389671 6.669603 6.161581 24 C 4.880500 5.632731 6.062409 6.221654 5.788345 25 C 6.132393 6.712384 6.954223 7.133689 6.846959 26 C 7.190490 7.746841 8.098754 8.398039 8.142831 27 C 8.396780 8.852466 9.070992 9.366398 9.200284 28 C 8.689668 9.057722 9.053330 9.246460 9.153797 29 C 7.843612 8.196831 8.050509 8.119702 8.027934 30 C 6.538133 6.990859 6.941481 6.986730 6.796220 31 C 10.051269 10.348505 10.260596 10.456189 10.431038 32 H 5.705339 6.392947 7.101164 6.700062 5.841422 33 H 5.500784 6.100533 5.994840 4.900413 3.901578 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480396 4.387889 4.377974 3.701234 2.720764 37 H 5.620435 6.437498 7.258119 7.640161 7.172857 38 H 7.230425 7.850441 8.385081 8.760518 8.453203 39 H 9.249885 9.700258 9.989713 10.349518 10.190824 40 H 8.343142 8.616492 8.292674 8.270772 8.245819 41 H 5.999363 6.438298 6.245370 6.145698 5.942079 42 H 4.296112 5.227121 5.242665 4.226865 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727612 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473249 5.510028 4.953699 3.761422 2.419473 30 C 5.115102 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345759 7.349119 9.047511 9.483569 10.918474 33 H 5.014572 6.460585 8.787333 8.611693 9.788208 34 H 2.965312 3.098459 4.346629 4.736676 6.078037 35 H 4.883920 5.320164 6.782438 6.368734 7.078869 36 H 1.084839 2.122475 4.471961 3.900315 4.928369 37 H 4.931565 3.482486 1.079475 2.207551 2.944418 38 H 6.306712 4.853563 2.728099 2.737245 2.159626 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926517 6.141674 5.894731 4.628786 3.402145 41 H 4.449547 3.719957 4.035149 2.670400 2.141894 42 H 2.762175 4.151189 6.480614 6.206920 7.346848 43 H 3.051762 4.063337 6.029623 6.067310 7.332101 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654240 12.787012 11.411515 33 H 11.074260 12.194206 12.177223 11.026473 9.779213 34 H 6.994331 8.272535 8.735483 8.028404 6.704140 35 H 8.162376 9.021024 8.932673 7.958578 6.975248 36 H 6.258306 7.315361 7.290567 6.190845 4.903163 37 H 2.915106 4.250975 5.292173 5.314296 4.314804 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624790 9.730509 9.738337 8.632263 7.369006 43 H 8.453526 9.654813 9.879111 8.944877 7.635940 31 32 33 34 35 31 C 0.000000 32 H 15.066403 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127839 5.620326 6.061162 0.000000 35 H 10.054865 8.139804 6.990131 4.186910 0.000000 36 H 8.604310 6.918887 4.896924 3.974029 5.129432 37 H 6.632310 9.730600 9.760257 5.052152 7.595455 38 H 4.580448 11.775510 11.294077 6.874600 8.503485 39 H 2.671845 14.059701 13.176100 9.046169 9.917158 40 H 2.673134 13.268594 11.201510 8.646694 8.143359 41 H 4.596565 10.791820 8.889480 6.311200 6.326703 42 H 11.039589 5.196828 2.577238 4.782186 6.219360 43 H 11.231954 4.791814 3.555710 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622483 2.247664 0.000000 39 H 8.319413 4.699713 2.453090 0.000000 40 H 6.500097 6.336043 4.949237 4.294403 0.000000 41 H 4.083773 4.785584 4.287524 4.948721 2.478523 42 H 2.503742 7.484759 8.874995 10.707067 8.879340 43 H 3.185547 6.905730 8.517477 10.538127 9.360345 41 42 43 41 H 0.000000 42 H 6.531299 0.000000 43 H 6.982852 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186515 0.0636854 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3987454044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 349. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2764 1241. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000855 0.000000129 -0.000000344 2 9 0.000000402 0.000001485 -0.000000238 3 9 0.000000972 -0.000000300 0.000000369 4 8 -0.000000536 -0.000000179 -0.000000123 5 1 -0.000000487 -0.000000052 -0.000000067 6 7 0.000000316 -0.000000476 0.000000223 7 7 -0.000000034 -0.000000437 0.000000037 8 7 0.000000109 -0.000000599 0.000000324 9 7 -0.000000141 -0.000000077 -0.000000022 10 7 -0.000000206 0.000000055 0.000000066 11 6 0.000000013 -0.000000295 0.000000077 12 6 0.000000516 -0.000000704 0.000000283 13 6 0.000000131 -0.000000737 0.000000206 14 6 -0.000000069 -0.000000250 0.000000025 15 6 0.000000345 0.000000166 -0.000000082 16 6 0.000000222 0.000000638 -0.000000053 17 6 0.000000442 0.000001069 -0.000000121 18 6 0.000000996 0.000000821 0.000000037 19 6 0.000001241 0.000000637 0.000000175 20 6 0.000000882 0.000000057 0.000000313 21 6 0.000000046 -0.000000244 0.000000145 22 6 -0.000000133 -0.000000146 -0.000000017 23 6 -0.000000876 0.000000166 -0.000000345 24 6 -0.000000485 0.000000045 -0.000000159 25 6 -0.000000400 0.000000026 -0.000000122 26 6 -0.000000796 0.000000161 -0.000000238 27 6 -0.000000665 0.000000275 -0.000000210 28 6 -0.000000291 0.000000036 -0.000000037 29 6 0.000000008 -0.000000168 0.000000133 30 6 -0.000000010 -0.000000050 0.000000059 31 6 -0.000000087 -0.000000093 -0.000000345 32 1 -0.000000176 -0.000000144 -0.000000013 33 1 0.000000830 -0.000000803 0.000000470 34 1 -0.000000189 0.000000691 -0.000000227 35 1 0.000001188 0.000001225 0.000000069 36 1 0.000000282 -0.000000479 0.000000205 37 1 -0.000001261 0.000000332 -0.000000465 38 1 -0.000001140 0.000000284 -0.000000416 39 1 -0.000000993 0.000000278 -0.000000390 40 1 0.000000405 -0.000000241 0.000000158 41 1 0.000000269 -0.000000209 0.000000125 42 1 0.000000423 -0.000000884 0.000000344 43 1 -0.000000206 -0.000001012 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000054 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.77D-11 DEPred=-4.98D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.34355584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 -0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53940 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 -0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78648 0.00000 0.00000 0.00000 0.00000 2.78648 R37 2.64370 0.00000 0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 0.00000 0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R41 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R42 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R43 2.64015 -0.00000 0.00000 -0.00000 -0.00000 2.64015 R44 2.71034 -0.00000 0.00000 -0.00000 -0.00000 2.71034 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R47 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 1.79637 -0.00000 0.00000 -0.00000 -0.00000 1.79637 A4 1.79507 0.00000 0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 0.00000 0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 -0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 -0.00000 0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 -0.00000 0.00000 -0.00000 -0.00000 1.93292 A16 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 0.00000 0.00000 0.00000 1.95830 A19 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 -0.00000 0.00000 0.00000 0.00000 1.90800 A21 1.96972 0.00000 0.00000 -0.00000 -0.00000 1.96972 A22 2.01113 0.00000 0.00000 -0.00000 -0.00000 2.01113 A23 2.00334 -0.00000 0.00000 -0.00000 -0.00000 2.00334 A24 2.12858 -0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 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0.00000 0.00000 0.00000 1.21630 D78 -1.95032 0.00000 0.00000 0.00001 0.00001 -1.95032 D79 -2.71105 -0.00000 0.00000 -0.00000 -0.00000 -2.71105 D80 0.40552 0.00000 0.00000 0.00001 0.00001 0.40552 D81 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D82 -3.13546 -0.00000 0.00000 -0.00001 -0.00001 -3.13547 D83 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13951 D84 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D85 -3.11003 -0.00000 0.00000 0.00003 0.00003 -3.10999 D86 0.03168 0.00000 0.00000 0.00004 0.00004 0.03172 D87 0.03291 0.00000 0.00000 0.00004 0.00004 0.03295 D88 -3.10857 0.00000 0.00000 0.00004 0.00004 -3.10852 D89 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14016 D90 0.00353 0.00000 0.00000 0.00001 0.00001 0.00354 D91 0.00131 0.00000 0.00000 0.00000 0.00000 0.00132 D92 -3.13817 -0.00000 0.00000 0.00000 0.00000 -3.13817 D93 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14064 D94 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D95 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D96 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D97 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D98 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D100 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D101 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D103 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D104 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D105 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D108 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.764343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683750 5.295340 7.292379 2 9 0 -1.137243 7.903378 3.757365 3 9 0 3.818508 9.714431 3.897154 4 8 0 3.133838 5.686780 4.876750 5 1 0 3.390419 5.429198 3.965262 6 7 0 5.357663 7.367959 0.980729 7 7 0 4.538657 5.974576 2.543774 8 7 0 5.011169 7.105318 3.122080 9 7 0 2.005121 7.550171 8.468292 10 7 0 -0.404244 9.354727 15.459090 11 6 0 4.766572 6.183685 1.261100 12 6 0 5.489137 7.921406 2.171396 13 6 0 4.924877 7.275056 4.562731 14 6 0 3.516374 7.001164 5.052423 15 6 0 2.372923 8.051397 4.906484 16 6 0 1.033198 7.531650 4.539924 17 6 0 0.077004 8.365217 4.097120 18 6 0 0.271912 9.797801 4.214338 19 6 0 1.548639 10.216255 4.189109 20 6 0 2.585822 9.405073 4.366277 21 6 0 3.014559 7.630036 6.283719 22 6 0 2.263977 6.939193 7.351959 23 6 0 1.049621 5.495457 8.874049 24 6 0 1.314173 6.747648 9.348833 25 6 0 0.937963 7.291307 10.666853 26 6 0 0.268784 6.511958 11.616579 27 6 0 -0.078643 7.037669 12.848088 28 6 0 0.241561 8.363921 13.153320 29 6 0 0.910658 9.151780 12.213378 30 6 0 1.253290 8.616148 10.983697 31 6 0 -0.115906 8.912716 14.429298 32 1 0 4.496715 5.456332 0.509041 33 1 0 5.909613 8.892013 2.388615 34 1 0 0.829900 6.474792 4.644895 35 1 0 -0.578175 10.415094 4.498097 36 1 0 3.615524 8.436240 6.690844 37 1 0 0.527446 4.685071 9.359718 38 1 0 0.015014 5.481027 11.398313 39 1 0 -0.596814 6.426296 13.577713 40 1 0 1.158568 10.179965 12.450551 41 1 0 1.771433 9.219703 10.249331 42 1 0 5.255251 8.280308 4.805181 43 1 0 5.586395 6.550742 5.045149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220745 0.000000 3 F 5.967672 5.278155 0.000000 4 O 2.844512 4.940492 4.201233 0.000000 5 H 3.741703 5.163769 4.307101 0.981322 0.000000 6 N 7.591463 7.083798 4.047279 4.790693 4.066482 7 N 5.582213 6.116284 4.041878 2.738452 1.906965 8 N 5.633749 6.232452 2.971641 2.935215 2.479347 9 N 2.563262 5.673802 5.372867 4.200643 5.166706 10 N 9.355935 11.814147 12.314195 11.745544 12.724674 11 C 6.831491 6.636544 4.507080 3.998207 3.126586 12 C 6.899395 6.813555 2.997362 4.226100 3.719364 13 C 4.677089 6.147577 2.759999 2.414342 2.473605 14 C 3.359427 4.913991 2.964414 1.380145 1.915427 15 C 3.709893 3.696437 2.423664 2.484208 2.965994 16 C 3.605594 2.336963 3.596615 2.815970 3.210457 17 C 4.713327 1.342805 3.982363 4.138367 4.429031 18 C 5.633807 2.404866 3.561727 5.052713 5.373250 19 C 5.819274 3.570681 2.342941 4.847871 5.134022 20 C 5.125009 4.060428 1.354730 3.792968 4.076244 21 C 2.870410 4.867714 3.269056 2.402089 3.218726 22 C 1.744267 5.041731 4.696189 2.907208 3.875393 23 C 1.715764 6.063078 7.087733 4.512091 5.438742 24 C 2.544561 6.213667 6.692855 4.943294 5.918779 25 C 3.990885 7.240313 7.745831 6.397005 7.375182 26 C 4.709670 8.104332 9.079972 7.369854 8.334244 27 C 6.083391 9.193004 10.122849 8.699838 9.670893 28 C 6.771021 9.507742 10.014741 9.167004 10.146345 29 C 6.299686 8.789571 8.827896 8.412780 9.382870 30 C 4.983863 7.644773 7.616144 7.029400 7.998899 31 C 8.201206 10.768103 11.271575 10.593332 11.572608 32 H 7.345227 6.948462 5.483675 4.581203 3.629062 33 H 7.405463 7.246314 2.706434 4.916224 4.563249 34 H 3.021479 2.588092 4.470588 2.445987 2.848057 35 H 6.255893 2.677677 4.492536 6.023236 6.394749 36 H 3.736155 5.610529 3.078908 3.329037 4.064698 37 H 2.446090 6.671959 8.121894 5.281449 6.152276 38 H 4.435973 8.098121 9.415714 7.231887 8.163719 39 H 6.781258 9.945505 11.136432 9.495863 10.454255 40 H 7.123350 9.274970 8.969537 9.025124 9.977528 41 H 4.914456 7.234551 6.692191 6.572847 7.515222 42 H 5.277481 6.488757 2.223837 3.351402 3.508830 43 H 4.675116 6.978203 3.801611 2.605728 2.691899 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205872 6.633342 6.149488 0.000000 10 N 15.708907 14.235979 13.659735 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439422 12 C 1.319575 2.198232 1.340989 7.206045 14.606476 13 C 3.609248 2.432407 1.453180 4.884063 12.306714 14 C 4.483701 2.896941 2.443662 3.775375 11.367024 15 C 4.978686 3.819161 3.322575 3.615658 10.989487 16 C 5.603184 4.324042 4.244561 4.046857 11.163245 17 C 6.212228 5.294752 5.184981 4.846553 11.415126 18 C 6.498094 5.967659 5.559051 5.113900 11.273773 19 C 5.737173 5.444188 4.775520 5.062390 11.470330 20 C 4.826476 4.347803 3.566399 4.539208 11.488844 21 C 5.803492 4.364700 3.775941 2.407843 9.942345 22 C 7.095583 5.405858 5.046438 1.298653 8.870163 23 C 9.185314 7.243984 7.167333 2.302057 7.769843 24 C 9.314493 7.569926 7.250391 1.377245 6.861855 25 C 10.647095 8.982383 8.576083 2.457541 5.387463 26 C 11.821621 10.041732 9.746732 3.742253 4.826924 27 C 13.057440 11.341452 10.977522 4.877227 3.506010 28 C 13.241541 11.693437 11.178506 5.071668 2.591397 29 C 12.211891 10.805474 10.181056 4.217662 3.507820 30 C 10.884081 9.434185 8.843600 2.833517 4.829293 31 C 14.601720 13.098218 12.546185 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208666 33 H 2.146982 3.227234 2.130130 7.349019 14.522955 34 H 5.892750 4.291830 4.494390 4.141974 11.258950 35 H 7.542618 7.051210 6.639940 5.535671 11.013538 36 H 6.064791 4.910210 4.056507 2.556920 9.689391 37 H 10.036750 8.013098 8.054160 3.344691 7.737964 38 H 11.858772 9.955391 9.802853 4.102061 5.627721 39 H 13.965190 12.178872 11.884056 5.842888 3.486025 40 H 12.533818 11.280715 10.550656 4.846736 3.489228 41 H 10.109253 8.807043 8.109514 2.452356 5.647423 42 H 3.933104 3.308152 2.067125 4.951245 12.111566 43 H 4.152069 2.772472 2.082458 5.053938 12.336947 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480936 2.540598 0.000000 14 C 4.074971 3.610949 1.516145 0.000000 15 C 4.744125 4.148300 2.689487 1.559412 0.000000 16 C 5.148376 5.061346 3.900196 2.590411 1.483026 17 C 5.898655 5.761646 4.990703 3.821322 2.454546 18 C 6.479616 5.908799 5.304310 4.364641 2.818376 19 C 5.932112 4.986484 4.493243 3.867053 2.425012 20 C 4.977462 3.930395 3.169660 2.667489 1.472953 21 C 5.512547 4.808287 2.595597 1.470846 1.576711 22 C 6.628147 6.180989 3.869494 2.619199 2.688719 23 C 8.499786 8.397623 6.063996 4.791331 4.901584 24 C 8.811841 8.385919 6.018482 4.834574 4.749229 25 C 10.215345 9.658312 7.290820 6.184999 5.984873 26 C 11.294857 10.883478 8.486359 7.339912 7.198794 27 C 12.588236 12.073645 9.681875 8.584747 8.372986 28 C 12.909455 12.179307 9.844658 8.843418 8.523536 29 C 11.984576 11.104850 8.841292 7.917966 7.532580 30 C 10.620212 9.802127 7.517172 6.550552 6.205242 31 C 14.306908 13.515005 11.200025 10.235882 9.880290 32 H 1.080490 3.134472 4.463573 4.897948 5.530132 33 H 3.148472 1.079844 2.882887 4.049540 4.422045 34 H 5.199250 5.469861 4.173250 2.767722 2.221493 35 H 7.546475 6.960193 6.336213 5.359806 3.803002 36 H 5.990078 4.919439 2.755289 2.180298 2.208190 37 H 9.263026 9.314731 7.004035 5.731559 5.879560 38 H 11.217581 11.002612 8.605259 7.405449 7.369558 39 H 13.435912 13.014538 10.605629 9.483109 9.308625 40 H 12.417397 11.380506 9.210932 8.390252 7.932112 41 H 9.948696 8.986653 6.786993 5.913932 5.502067 42 H 4.146703 2.668396 1.085569 2.172793 2.893177 43 H 3.889199 3.185378 1.093144 2.118471 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412675 1.450526 0.000000 19 C 2.756058 2.366541 1.343790 0.000000 20 C 2.439366 2.729087 2.351914 1.328591 0.000000 21 C 2.641267 3.735095 4.062469 3.636598 2.647859 22 C 3.126237 4.172573 4.688776 4.610256 3.885672 23 C 4.788631 5.656904 6.389672 6.669604 6.161576 24 C 4.880493 5.632727 6.062407 6.221653 5.788339 25 C 6.132381 6.712371 6.954214 7.133682 6.846949 26 C 7.190489 7.746845 8.098762 8.398045 8.142829 27 C 8.396773 8.852461 9.070990 9.366397 9.200277 28 C 8.689646 9.057695 9.053304 9.246441 9.153780 29 C 7.843579 8.196787 8.050465 8.119669 8.027910 30 C 6.538102 6.990819 6.941442 6.986701 6.796197 31 C 10.051243 10.348472 10.260564 10.456166 10.431018 32 H 5.705341 6.392946 7.101165 6.700069 5.841433 33 H 5.500741 6.100478 5.994781 4.900357 3.901534 34 H 1.081341 2.107277 3.396928 3.837040 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323913 36 H 3.480394 4.387889 4.377976 3.701236 2.720760 37 H 5.620428 6.437492 7.258115 7.640159 7.172851 38 H 7.230439 7.850466 8.385108 8.760538 8.453209 39 H 9.249885 9.700262 9.989721 10.349524 10.190822 40 H 8.343099 8.616432 8.292611 8.270725 8.245787 41 H 5.999320 6.438241 6.245310 6.145653 5.942047 42 H 4.296112 5.227121 5.242666 4.226868 2.929775 43 H 4.684980 5.877454 6.283102 5.520169 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424003 0.000000 24 C 3.614533 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473251 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772374 2.483501 1.398222 31 C 8.820178 7.723170 6.625474 5.704714 4.230319 32 H 6.345760 7.349117 9.047505 9.483565 10.918471 33 H 5.014554 6.460569 8.787319 8.611679 9.788197 34 H 2.965310 3.098457 4.346621 4.736666 6.078022 35 H 4.883926 5.320173 6.782441 6.368735 7.078861 36 H 1.084839 2.122476 4.471962 3.900317 4.928373 37 H 4.931564 3.482485 1.079475 2.207551 2.944417 38 H 6.306710 4.853563 2.728100 2.737245 2.159626 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926519 6.141675 5.894731 4.628786 3.402145 41 H 4.449549 3.719958 4.035148 2.670400 2.141894 42 H 2.762177 4.151191 6.480617 6.206925 7.346856 43 H 3.051765 4.063339 6.029628 6.067318 7.332115 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931770 13.254683 13.654237 12.787011 11.411514 33 H 11.074246 12.194195 12.177215 11.026468 9.779206 34 H 6.994326 8.272524 8.735459 8.028370 6.704108 35 H 8.162389 9.021025 8.932646 7.958527 6.975204 36 H 6.258306 7.315363 7.290573 6.190855 4.903173 37 H 2.915106 4.250975 5.292172 5.314294 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624792 9.730515 9.738352 8.632284 7.369025 43 H 8.453530 9.654823 9.879135 8.944911 7.635971 31 32 33 34 35 31 C 0.000000 32 H 15.066400 0.000000 33 H 13.464225 4.163290 0.000000 34 H 10.127811 5.620327 6.061126 0.000000 35 H 10.054829 8.139803 6.990071 4.186909 0.000000 36 H 8.604317 6.918890 4.896912 3.974026 5.129436 37 H 6.632309 9.730592 9.760244 5.052141 7.595454 38 H 4.580447 11.775504 11.294060 6.874610 8.503522 39 H 2.671844 14.059696 13.176087 9.046165 9.917171 40 H 2.673134 13.268594 11.201509 8.646652 8.143285 41 H 4.596565 10.791820 8.889476 6.311159 6.326636 42 H 11.039605 5.196829 2.577240 4.782186 6.219363 43 H 11.231981 4.791807 3.555727 4.773910 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543500 0.000000 38 H 6.622479 2.247666 0.000000 39 H 8.319413 4.699714 2.453090 0.000000 40 H 6.500110 6.336042 4.949236 4.294403 0.000000 41 H 4.083787 4.785583 4.287525 4.948721 2.478522 42 H 2.503746 7.484763 8.874990 10.707069 8.879368 43 H 3.185553 6.905736 8.517469 10.538131 9.360389 41 42 43 41 H 0.000000 42 H 6.531326 0.000000 43 H 6.982893 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186527 0.0636856 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3997053464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000015 0.000018 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2839 106. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000743 0.000000161 -0.000000220 2 9 0.000000351 0.000001487 -0.000000274 3 9 0.000001065 -0.000000214 0.000000322 4 8 -0.000000463 -0.000000066 0.000000001 5 1 -0.000000496 -0.000000288 -0.000000317 6 7 0.000000501 -0.000000637 0.000000383 7 7 -0.000000356 -0.000000405 0.000000063 8 7 0.000000277 -0.000000672 0.000000108 9 7 -0.000000182 -0.000000128 -0.000000057 10 7 -0.000000080 0.000000009 -0.000000066 11 6 0.000000070 -0.000000185 -0.000000061 12 6 0.000000539 -0.000000544 0.000000243 13 6 0.000000039 -0.000000655 0.000000319 14 6 -0.000000093 -0.000000275 0.000000215 15 6 0.000000318 0.000000064 0.000000295 16 6 0.000000117 0.000000602 -0.000000194 17 6 0.000000672 0.000001013 -0.000000069 18 6 0.000001051 0.000001190 0.000000045 19 6 0.000000922 0.000000162 0.000000363 20 6 0.000000880 0.000000287 0.000000092 21 6 0.000000261 -0.000000159 0.000000011 22 6 -0.000000557 -0.000000021 -0.000000147 23 6 -0.000000985 0.000000185 -0.000000241 24 6 -0.000000519 0.000000044 -0.000000192 25 6 -0.000000492 0.000000036 -0.000000167 26 6 -0.000000823 0.000000169 -0.000000235 27 6 -0.000000749 0.000000070 -0.000000358 28 6 -0.000000244 0.000000092 -0.000000116 29 6 0.000000128 -0.000000147 -0.000000009 30 6 0.000000031 -0.000000067 0.000000026 31 6 -0.000000266 0.000000026 0.000000070 32 1 -0.000000191 -0.000000160 0.000000008 33 1 0.000000882 -0.000000897 0.000000445 34 1 -0.000000186 0.000000715 -0.000000236 35 1 0.000001233 0.000001181 0.000000032 36 1 0.000000376 -0.000000542 0.000000226 37 1 -0.000001182 0.000000295 -0.000000420 38 1 -0.000001126 0.000000289 -0.000000412 39 1 -0.000001004 0.000000264 -0.000000351 40 1 0.000000467 -0.000000219 0.000000203 41 1 0.000000309 -0.000000230 0.000000165 42 1 0.000000460 -0.000000838 0.000000327 43 1 -0.000000211 -0.000000992 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000490 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 0.000000069 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 4.64D-11 DEPred=-1.76D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.86776098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31113 0.68887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 -0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 0.00000 1.85443 R6 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 0.00000 0.00000 -0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R21 2.94686 0.00000 -0.00000 0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 -0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 -0.00000 0.00000 2.80251 R24 2.78348 0.00000 0.00000 -0.00000 0.00000 2.78348 R25 2.97955 -0.00000 -0.00000 0.00000 -0.00000 2.97955 R26 2.53900 -0.00000 -0.00000 0.00000 -0.00000 2.53900 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 0.00000 -0.00000 0.00000 2.74110 R29 2.53940 -0.00000 -0.00000 0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 -0.00000 0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 -0.00000 0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 0.00000 2.79128 R33 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 -0.00000 0.00000 -0.00000 2.57959 R35 2.03991 0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 -0.00000 0.00000 -0.00000 2.78648 R37 2.64370 0.00000 0.00000 0.00000 0.00000 2.64370 R38 2.64226 0.00000 -0.00000 0.00000 0.00000 2.64226 R39 2.61418 -0.00000 -0.00000 -0.00000 -0.00000 2.61418 R40 2.04829 -0.00000 -0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 0.00000 -0.00000 0.00000 2.64200 R42 2.04809 0.00000 0.00000 -0.00000 0.00000 2.04809 R43 2.64015 0.00000 0.00000 -0.00000 0.00000 2.64015 R44 2.71034 0.00000 0.00000 -0.00000 0.00000 2.71034 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04830 0.00000 0.00000 -0.00000 0.00000 2.04830 R47 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04583 A1 1.55233 0.00000 0.00000 -0.00000 0.00000 1.55233 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 1.79637 0.00000 0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 0.00000 0.00000 0.00000 1.79507 A5 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A7 2.28222 -0.00000 -0.00000 0.00000 -0.00000 2.28222 A8 1.95568 0.00000 0.00000 -0.00000 0.00000 1.95568 A9 1.99945 0.00000 -0.00000 0.00000 -0.00000 1.99945 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12564 -0.00000 -0.00000 -0.00000 -0.00000 2.12564 A12 1.92723 -0.00000 -0.00000 0.00000 -0.00000 1.92723 A13 2.21091 -0.00000 -0.00000 0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 -0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 -0.00000 0.00000 1.93292 A16 1.88757 -0.00000 -0.00000 0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 -0.00000 0.00000 1.90094 A18 1.95830 0.00000 -0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 -0.00000 0.00000 -0.00000 1.87544 A20 1.90800 0.00000 -0.00000 0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 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0.00000 2.12169 A59 2.08789 -0.00000 -0.00000 0.00000 -0.00000 2.08789 A60 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A61 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A62 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A63 2.07363 0.00000 -0.00000 0.00000 -0.00000 2.07363 A64 2.09132 -0.00000 -0.00000 0.00000 0.00000 2.09132 A65 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A66 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A67 2.09180 -0.00000 -0.00000 0.00000 -0.00000 2.09180 A68 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A69 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A70 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A71 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A72 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A73 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A74 2.07426 0.00000 -0.00000 -0.00000 -0.00000 2.07426 A75 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A76 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 A77 3.14203 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-0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.409234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683751 5.295341 7.292380 2 9 0 -1.137249 7.903356 3.757360 3 9 0 3.818492 9.714433 3.897141 4 8 0 3.133844 5.686782 4.876752 5 1 0 3.390425 5.429200 3.965265 6 7 0 5.357678 7.367959 0.980733 7 7 0 4.538661 5.974582 2.543777 8 7 0 5.011172 7.105325 3.122084 9 7 0 2.005113 7.550175 8.468290 10 7 0 -0.404223 9.354723 15.459100 11 6 0 4.766583 6.183688 1.261104 12 6 0 5.489147 7.921409 2.171400 13 6 0 4.924875 7.275067 4.562734 14 6 0 3.516372 7.001168 5.052422 15 6 0 2.372916 8.051395 4.906480 16 6 0 1.033194 7.531641 4.539920 17 6 0 0.076996 8.365202 4.097114 18 6 0 0.271896 9.797788 4.214331 19 6 0 1.548621 10.216246 4.189100 20 6 0 2.585809 9.405071 4.366268 21 6 0 3.014552 7.630040 6.283716 22 6 0 2.263971 6.939197 7.351957 23 6 0 1.049622 5.495458 8.874050 24 6 0 1.314169 6.747651 9.348832 25 6 0 0.937960 7.291309 10.666853 26 6 0 0.268753 6.511970 11.616566 27 6 0 -0.078669 7.037680 12.848078 28 6 0 0.241569 8.363920 13.153324 29 6 0 0.910695 9.151770 12.213394 30 6 0 1.253321 8.616139 10.983710 31 6 0 -0.115891 8.912713 14.429305 32 1 0 4.496728 5.456333 0.509046 33 1 0 5.909625 8.892016 2.388618 34 1 0 0.829902 6.474781 4.644892 35 1 0 -0.578194 10.415076 4.498089 36 1 0 3.615513 8.436248 6.690841 37 1 0 0.527453 4.685069 9.359722 38 1 0 0.014954 5.481049 11.398289 39 1 0 -0.596863 6.426315 13.577693 40 1 0 1.158632 10.179945 12.450578 41 1 0 1.771486 9.219686 10.249355 42 1 0 5.255242 8.280321 4.805181 43 1 0 5.586395 6.550758 5.045156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220742 0.000000 3 F 5.967675 5.278153 0.000000 4 O 2.844513 4.940493 4.201233 0.000000 5 H 3.741704 5.163769 4.307099 0.981322 0.000000 6 N 7.591467 7.083811 4.047278 4.790695 4.066485 7 N 5.582213 6.116282 4.041871 2.738451 1.906964 8 N 5.633751 6.232456 2.971640 2.935215 2.479349 9 N 2.563262 5.673803 5.372872 4.200644 5.166707 10 N 9.355935 11.814165 12.314204 11.745543 12.724674 11 C 6.831493 6.636549 4.507075 3.998208 3.126587 12 C 6.899399 6.813568 2.997366 4.226103 3.719367 13 C 4.677090 6.147578 2.760000 2.414343 2.473607 14 C 3.359428 4.913992 2.964415 1.380145 1.915427 15 C 3.709892 3.696438 2.423665 2.484208 2.965994 16 C 3.605592 2.336963 3.596614 2.815971 3.210456 17 C 4.713324 1.342805 3.982362 4.138368 4.429030 18 C 5.633804 2.404866 3.561727 5.052714 5.373250 19 C 5.819271 3.570680 2.342941 4.847870 5.134020 20 C 5.125009 4.060428 1.354730 3.792968 4.076243 21 C 2.870410 4.867713 3.269060 2.402089 3.218726 22 C 1.744267 5.041729 4.696193 2.907209 3.875394 23 C 1.715764 6.063077 7.087737 4.512092 5.438743 24 C 2.544561 6.213668 6.692860 4.943295 5.918780 25 C 3.990885 7.240317 7.745837 6.397005 7.375183 26 C 4.709670 8.104315 9.079975 7.369856 8.334245 27 C 6.083391 9.192994 10.122853 8.699839 9.670894 28 C 6.771021 9.507755 10.014749 9.167004 10.146345 29 C 6.299686 8.789604 8.827908 8.412779 9.382869 30 C 4.983863 7.644804 7.616155 7.029398 7.998899 31 C 8.201206 10.768119 11.271584 10.593331 11.572608 32 H 7.345229 6.948465 5.483667 4.581203 3.629062 33 H 7.405468 7.246332 2.706445 4.916228 4.563253 34 H 3.021478 2.588092 4.470587 2.445987 2.848055 35 H 6.255889 2.677678 4.492537 6.023237 6.394748 36 H 3.736154 5.610529 3.078915 3.329037 4.064698 37 H 2.446090 6.671961 8.121898 5.281450 6.152277 38 H 4.435973 8.098083 9.415714 7.231890 8.163721 39 H 6.781258 9.945482 11.136435 9.495865 10.454257 40 H 7.123350 9.275019 8.969551 9.025122 9.977526 41 H 4.914456 7.234602 6.692207 6.572845 7.515220 42 H 5.277481 6.488757 2.223840 3.351403 3.508831 43 H 4.675117 6.978204 3.801613 2.605729 2.691903 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205876 6.633340 6.149488 0.000000 10 N 15.708909 14.235976 13.659731 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838145 15.439423 12 C 1.319575 2.198232 1.340989 7.206048 14.606477 13 C 3.609249 2.432408 1.453180 4.884062 12.306707 14 C 4.483704 2.896939 2.443662 3.775375 11.367023 15 C 4.978692 3.819158 3.322576 3.615659 10.989492 16 C 5.603193 4.324040 4.244563 4.046858 11.163256 17 C 6.212240 5.294750 5.184985 4.846553 11.415141 18 C 6.498107 5.967657 5.559055 5.113900 11.273787 19 C 5.737184 5.444185 4.775523 5.062389 11.470340 20 C 4.826482 4.347799 3.566400 4.539210 11.488853 21 C 5.803495 4.364699 3.775942 2.407843 9.942345 22 C 7.095587 5.405857 5.046439 1.298653 8.870163 23 C 9.185318 7.243984 7.167333 2.302057 7.769843 24 C 9.314496 7.569925 7.250391 1.377245 6.861855 25 C 10.647098 8.982381 8.576082 2.457541 5.387463 26 C 11.821625 10.041733 9.746735 3.742254 4.826925 27 C 13.057443 11.341452 10.977524 4.877227 3.506010 28 C 13.241543 11.693435 11.178504 5.071668 2.591397 29 C 12.211892 10.805469 10.181050 4.217661 3.507820 30 C 10.884083 9.434180 8.843595 2.833516 4.829293 31 C 14.601723 13.098215 12.546182 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349024 14.522956 34 H 5.892757 4.291827 4.494392 4.141976 11.258961 35 H 7.542632 7.051208 6.639944 5.535669 11.013554 36 H 6.064793 4.910208 4.056507 2.556919 9.689388 37 H 10.036753 8.013097 8.054161 3.344691 7.737964 38 H 11.858777 9.955394 9.802859 4.102062 5.627721 39 H 13.965194 12.178874 11.884060 5.842888 3.486026 40 H 12.533818 11.280709 10.550648 4.846736 3.489228 41 H 10.109253 8.807036 8.109505 2.452354 5.647423 42 H 3.933103 3.308152 2.067124 4.951244 12.111559 43 H 4.152067 2.772476 2.082459 5.053935 12.336934 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610952 1.516145 0.000000 15 C 4.744126 4.148307 2.689487 1.559412 0.000000 16 C 5.148379 5.061356 3.900196 2.590411 1.483026 17 C 5.898660 5.761658 4.990704 3.821323 2.454547 18 C 6.479620 5.908812 5.304311 4.364642 2.818376 19 C 5.932113 4.986495 4.493242 3.867052 2.425011 20 C 4.977462 3.930403 3.169660 2.667490 1.472953 21 C 5.512547 4.808291 2.595596 1.470846 1.576710 22 C 6.628148 6.180993 3.869494 2.619200 2.688719 23 C 8.499788 8.397627 6.063995 4.791331 4.901585 24 C 8.811842 8.385922 6.018480 4.834574 4.749230 25 C 10.215346 9.658315 7.290818 6.184999 5.984875 26 C 11.294859 10.883483 8.486362 7.339913 7.198791 27 C 12.588238 12.073649 9.681876 8.584748 8.372984 28 C 12.909456 12.179308 9.844653 8.843417 8.523541 29 C 11.984575 11.104849 8.841282 7.917964 7.532590 30 C 10.620212 9.802127 7.517162 6.550550 6.205252 31 C 14.306909 13.515005 11.200019 10.235881 9.880295 32 H 1.080490 3.134472 4.463574 4.897947 5.530131 33 H 3.148471 1.079844 2.882886 4.049545 4.422056 34 H 5.199252 5.469868 4.173250 2.767722 2.221494 35 H 7.546480 6.960207 6.336214 5.359806 3.803002 36 H 5.990078 4.919442 2.755287 2.180298 2.208190 37 H 9.263028 9.314734 7.004034 5.731560 5.879561 38 H 11.217584 11.002619 8.605268 7.405451 7.369548 39 H 13.435914 13.014544 10.605633 9.483111 9.308620 40 H 12.417396 11.380503 9.210917 8.390249 7.932126 41 H 9.948695 8.986650 6.786977 5.913928 5.502084 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889200 3.185375 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756057 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641266 3.735094 4.062468 3.636596 2.647859 22 C 3.126236 4.172571 4.688774 4.610254 3.885672 23 C 4.788632 5.656903 6.389670 6.669602 6.161578 24 C 4.880494 5.632727 6.062406 6.221652 5.788341 25 C 6.132384 6.712375 6.954216 7.133684 6.846953 26 C 7.190481 7.746831 8.098746 8.398034 8.142825 27 C 8.396769 8.852452 9.070980 9.366389 9.200276 28 C 8.689654 9.057705 9.053314 9.246448 9.153786 29 C 7.843598 8.196813 8.050492 8.119689 8.027924 30 C 6.538121 6.990845 6.941469 6.986721 6.796211 31 C 10.051253 10.348485 10.260577 10.456175 10.431026 32 H 5.705341 6.392948 7.101167 6.700068 5.841430 33 H 5.500754 6.100496 5.994800 4.900375 3.901548 34 H 1.081341 2.107277 3.396929 3.837039 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377975 3.701236 2.720762 37 H 5.620430 6.437494 7.258116 7.640159 7.172853 38 H 7.230419 7.850435 8.385076 8.760515 8.453198 39 H 9.249874 9.700244 9.989701 10.349510 10.190816 40 H 8.343127 8.616472 8.292654 8.270757 8.245807 41 H 5.999351 6.438284 6.245357 6.145688 5.942070 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877454 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101540 4.727611 3.027284 2.508198 1.398986 27 C 7.280780 5.975367 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115102 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723170 6.625474 5.704714 4.230319 32 H 6.345760 7.349117 9.047506 9.483566 10.918471 33 H 5.014560 6.460575 8.787324 8.611684 9.788201 34 H 2.965311 3.098457 4.346623 4.736669 6.078027 35 H 4.883924 5.320169 6.782438 6.368733 7.078862 36 H 1.084839 2.122475 4.471962 3.900316 4.928372 37 H 4.931564 3.482485 1.079475 2.207551 2.944417 38 H 6.306711 4.853563 2.728100 2.737245 2.159626 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926517 6.141674 5.894731 4.628786 3.402145 41 H 4.449548 3.719958 4.035149 2.670400 2.141894 42 H 2.762177 4.151190 6.480617 6.206924 7.346854 43 H 3.051763 4.063338 6.029626 6.067315 7.332110 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453041 1.434252 2.453831 3.719519 32 H 11.931771 13.254683 13.654238 12.787012 11.411515 33 H 11.074253 12.194200 12.177218 11.026468 9.779207 34 H 6.994320 8.272522 8.735468 8.028389 6.704127 35 H 8.162369 9.021011 8.932656 7.958559 6.975235 36 H 6.258308 7.315363 7.290570 6.190849 4.903166 37 H 2.915105 4.250975 5.292172 5.314295 4.314804 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624796 9.730516 9.738346 8.632273 7.369014 43 H 8.453535 9.654824 9.879125 8.944891 7.635952 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464227 4.163290 0.000000 34 H 10.127822 5.620327 6.061137 0.000000 35 H 10.054843 8.139806 6.990091 4.186909 0.000000 36 H 8.604314 6.918889 4.896917 3.974027 5.129435 37 H 6.632310 9.730594 9.760248 5.052144 7.595453 38 H 4.580447 11.775505 11.294069 6.874592 8.503482 39 H 2.671844 14.059697 13.176094 9.046156 9.917145 40 H 2.673134 13.268595 11.201506 8.646678 8.143337 41 H 4.596565 10.791820 8.889473 6.311187 6.326690 42 H 11.039599 5.196829 2.577239 4.782186 6.219361 43 H 11.231970 4.791809 3.555722 4.773910 7.296191 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622484 2.247664 0.000000 39 H 8.319416 4.699713 2.453090 0.000000 40 H 6.500102 6.336043 4.949236 4.294403 0.000000 41 H 4.083776 4.785584 4.287525 4.948721 2.478523 42 H 2.503744 7.484762 8.874999 10.707074 8.879351 43 H 3.185550 6.905734 8.517484 10.538138 9.360362 41 42 43 41 H 0.000000 42 H 6.531308 0.000000 43 H 6.982864 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186522 0.0636855 0.0615308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3993665051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000020 -0.000017 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1956 1837. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2073 1778. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000836 0.000000117 -0.000000255 2 9 0.000000333 0.000001470 -0.000000280 3 9 0.000000743 -0.000000316 0.000000465 4 8 -0.000000476 -0.000000150 -0.000000121 5 1 -0.000000515 -0.000000159 -0.000000124 6 7 0.000000463 -0.000000533 0.000000070 7 7 -0.000000116 -0.000000175 0.000000124 8 7 0.000000136 -0.000000771 0.000000081 9 7 -0.000000186 -0.000000099 0.000000043 10 7 -0.000000085 -0.000000053 -0.000000197 11 6 -0.000000034 -0.000000343 0.000000124 12 6 0.000000486 -0.000000684 0.000000614 13 6 0.000000123 -0.000000698 0.000000147 14 6 -0.000000023 -0.000000210 0.000000063 15 6 0.000000303 0.000000245 -0.000000004 16 6 0.000000232 0.000000636 -0.000000082 17 6 0.000000508 0.000000948 -0.000000071 18 6 0.000000963 0.000000973 0.000000022 19 6 0.000001381 0.000000402 0.000000300 20 6 0.000001055 0.000000185 0.000000072 21 6 0.000000186 -0.000000213 0.000000134 22 6 -0.000000369 -0.000000098 -0.000000126 23 6 -0.000000919 0.000000224 -0.000000279 24 6 -0.000000519 0.000000024 -0.000000159 25 6 -0.000000445 0.000000043 -0.000000141 26 6 -0.000000737 0.000000171 -0.000000322 27 6 -0.000000710 -0.000000011 -0.000000304 28 6 -0.000000248 -0.000000015 -0.000000195 29 6 0.000000119 -0.000000016 -0.000000085 30 6 -0.000000023 -0.000000160 -0.000000035 31 6 -0.000000320 0.000000191 0.000000369 32 1 -0.000000187 -0.000000151 -0.000000043 33 1 0.000000871 -0.000000822 0.000000433 34 1 -0.000000199 0.000000684 -0.000000238 35 1 0.000001136 0.000001266 0.000000072 36 1 0.000000339 -0.000000506 0.000000218 37 1 -0.000001211 0.000000315 -0.000000455 38 1 -0.000001077 0.000000276 -0.000000374 39 1 -0.000000961 0.000000248 -0.000000305 40 1 0.000000384 -0.000000176 0.000000189 41 1 0.000000238 -0.000000189 0.000000133 42 1 0.000000420 -0.000000891 0.000000339 43 1 -0.000000219 -0.000000979 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000070 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities 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= -3.41D-11 DEPred=-2.41D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.08171681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36441 0.63559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 -0.00000 0.00000 0.00000 1.85443 R6 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49363 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 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-0.00002 D110 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D111 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.788313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683744 5.295341 7.292379 2 9 0 -1.137250 7.903370 3.757357 3 9 0 3.818496 9.714429 3.897136 4 8 0 3.133836 5.686780 4.876750 5 1 0 3.390413 5.429200 3.965260 6 7 0 5.357698 7.367955 0.980738 7 7 0 4.538648 5.974586 2.543773 8 7 0 5.011173 7.105321 3.122085 9 7 0 2.005105 7.550176 8.468287 10 7 0 -0.404214 9.354721 15.459103 11 6 0 4.766583 6.183692 1.261103 12 6 0 5.489167 7.921400 2.171407 13 6 0 4.924872 7.275061 4.562736 14 6 0 3.516368 7.001166 5.052421 15 6 0 2.372916 8.051396 4.906479 16 6 0 1.033192 7.531646 4.539917 17 6 0 0.076996 8.365211 4.097113 18 6 0 0.271901 9.797796 4.214332 19 6 0 1.548627 10.216250 4.189101 20 6 0 2.585813 9.405071 4.366266 21 6 0 3.014548 7.630039 6.283715 22 6 0 2.263963 6.939198 7.351954 23 6 0 1.049616 5.495458 8.874049 24 6 0 1.314162 6.747652 9.348831 25 6 0 0.937956 7.291310 10.666852 26 6 0 0.268778 6.511961 11.616578 27 6 0 -0.078641 7.037670 12.848090 28 6 0 0.241571 8.363919 13.153325 29 6 0 0.910668 9.151778 12.213383 30 6 0 1.253291 8.616148 10.983698 31 6 0 -0.115886 8.912711 14.429307 32 1 0 4.496722 5.456342 0.509041 33 1 0 5.909659 8.891999 2.388630 34 1 0 0.829896 6.474787 4.644887 35 1 0 -0.578187 10.415088 4.498093 36 1 0 3.615513 8.436243 6.690841 37 1 0 0.527447 4.685070 9.359721 38 1 0 0.015002 5.481032 11.398310 39 1 0 -0.596812 6.426297 13.577716 40 1 0 1.158585 10.179961 12.450558 41 1 0 1.771436 9.219702 10.249333 42 1 0 5.255241 8.280315 4.805185 43 1 0 5.586390 6.550750 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220746 0.000000 3 F 5.967678 5.278152 0.000000 4 O 2.844513 4.940494 4.201233 0.000000 5 H 3.741705 5.163765 4.307097 0.981322 0.000000 6 N 7.591474 7.083829 4.047278 4.790701 4.066492 7 N 5.582213 6.116274 4.041860 2.738450 1.906965 8 N 5.633752 6.232460 2.971637 2.935217 2.479353 9 N 2.563262 5.673799 5.372876 4.200644 5.166707 10 N 9.355935 11.814170 12.314210 11.745543 12.724674 11 C 6.831497 6.636552 4.507066 3.998211 3.126591 12 C 6.899404 6.813586 2.997371 4.226108 3.719373 13 C 4.677089 6.147579 2.760001 2.414343 2.473610 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709894 3.696438 2.423665 2.484208 2.965991 16 C 3.605596 2.336963 3.596613 2.815971 3.210452 17 C 4.713328 1.342805 3.982361 4.138369 4.429027 18 C 5.633806 2.404867 3.561727 5.052715 5.373247 19 C 5.819272 3.570679 2.342941 4.847870 5.134017 20 C 5.125011 4.060428 1.354729 3.792968 4.076241 21 C 2.870411 4.867712 3.269063 2.402090 3.218726 22 C 1.744267 5.041726 4.696195 2.907209 3.875394 23 C 1.715764 6.063081 7.087741 4.512093 5.438743 24 C 2.544561 6.213669 6.692864 4.943295 5.918780 25 C 3.990884 7.240319 7.745842 6.397006 7.375183 26 C 4.709670 8.104337 9.079982 7.369855 8.334245 27 C 6.083391 9.193015 10.122860 8.699838 9.670894 28 C 6.771021 9.507758 10.014754 9.167004 10.146345 29 C 6.299686 8.789588 8.827910 8.412780 9.382870 30 C 4.983863 7.644785 7.616157 7.029400 7.998900 31 C 8.201206 10.768123 11.271590 10.593332 11.572608 32 H 7.345233 6.948463 5.483656 4.581205 3.629065 33 H 7.405475 7.246359 2.706463 4.916234 4.563260 34 H 3.021483 2.588092 4.470586 2.445987 2.848050 35 H 6.255891 2.677679 4.492537 6.023237 6.394745 36 H 3.736154 5.610529 3.078921 3.329037 4.064698 37 H 2.446090 6.671968 8.121902 5.281451 6.152277 38 H 4.435973 8.098122 9.415723 7.231888 8.163720 39 H 6.781258 9.945515 11.136444 9.495864 10.454256 40 H 7.123350 9.274992 8.969553 9.025124 9.977528 41 H 4.914456 7.234565 6.692206 6.572847 7.515222 42 H 5.277480 6.488757 2.223842 3.351403 3.508834 43 H 4.675114 6.978205 3.801614 2.605729 2.691908 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205880 6.633339 6.149488 0.000000 10 N 15.708912 14.235974 13.659730 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206052 14.606479 13 C 3.609248 2.432409 1.453180 4.884062 12.306704 14 C 4.483708 2.896936 2.443663 3.775376 11.367023 15 C 4.978700 3.819151 3.322577 3.615658 10.989495 16 C 5.603205 4.324032 4.244565 4.046856 11.163260 17 C 6.212256 5.294742 5.184988 4.846550 11.415144 18 C 6.498122 5.967649 5.559058 5.113895 11.273790 19 C 5.737195 5.444175 4.775523 5.062386 11.470343 20 C 4.826488 4.347789 3.566400 4.539210 11.488857 21 C 5.803499 4.364695 3.775942 2.407843 9.942345 22 C 7.095592 5.405855 5.046440 1.298653 8.870163 23 C 9.185324 7.243984 7.167334 2.302057 7.769843 24 C 9.314501 7.569924 7.250391 1.377245 6.861855 25 C 10.647103 8.982380 8.576082 2.457541 5.387463 26 C 11.821629 10.041730 9.746732 3.742253 4.826925 27 C 13.057447 11.341449 10.977521 4.877227 3.506010 28 C 13.241547 11.693433 11.178504 5.071668 2.591397 29 C 12.211896 10.805468 10.181052 4.217662 3.507820 30 C 10.884087 9.434180 8.843598 2.833516 4.829293 31 C 14.601726 13.098213 12.546181 6.472162 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349031 14.522960 34 H 5.892769 4.291820 4.494393 4.141976 11.258966 35 H 7.542647 7.051199 6.639946 5.535662 11.013555 36 H 6.064794 4.910204 4.056506 2.556920 9.689387 37 H 10.036760 8.013098 8.054161 3.344691 7.737964 38 H 11.858781 9.955390 9.802854 4.102061 5.627721 39 H 13.965198 12.178870 11.884056 5.842888 3.486026 40 H 12.533822 11.280708 10.550651 4.846736 3.489227 41 H 10.109258 8.807036 8.109511 2.452355 5.647423 42 H 3.933102 3.308152 2.067124 4.951243 12.111555 43 H 4.152065 2.772482 2.082459 5.053935 12.336929 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074972 3.610957 1.516145 0.000000 15 C 4.744126 4.148317 2.689486 1.559412 0.000000 16 C 5.148380 5.061369 3.900197 2.590412 1.483027 17 C 5.898661 5.761675 4.990705 3.821323 2.454547 18 C 6.479620 5.908830 5.304311 4.364642 2.818376 19 C 5.932111 4.986510 4.493242 3.867052 2.425010 20 C 4.977458 3.930413 3.169659 2.667490 1.472953 21 C 5.512547 4.808295 2.595595 1.470846 1.576710 22 C 6.628150 6.180998 3.869494 2.619200 2.688718 23 C 8.499792 8.397632 6.063994 4.791332 4.901587 24 C 8.811845 8.385926 6.018479 4.834575 4.749231 25 C 10.215347 9.658318 7.290816 6.184999 5.984876 26 C 11.294861 10.883484 8.486355 7.339912 7.198797 27 C 12.588239 12.073650 9.681870 8.584747 8.372990 28 C 12.909457 12.179311 9.844651 8.843417 8.523542 29 C 11.984576 11.104853 8.841284 7.917965 7.532587 30 C 10.620213 9.802132 7.517165 6.550551 6.205248 31 C 14.306910 13.515008 11.200017 10.235881 9.880297 32 H 1.080490 3.134472 4.463574 4.897947 5.530128 33 H 3.148471 1.079844 2.882885 4.049553 4.422073 34 H 5.199253 5.469880 4.173250 2.767722 2.221494 35 H 7.546481 6.960224 6.336214 5.359806 3.803002 36 H 5.990076 4.919444 2.755286 2.180298 2.208190 37 H 9.263032 9.314739 7.004033 5.731560 5.879564 38 H 11.217586 11.002619 8.605257 7.405449 7.369560 39 H 13.435915 13.014544 10.605624 9.483109 9.308629 40 H 12.417396 11.380509 9.210923 8.390250 7.932120 41 H 9.948696 8.986657 6.786986 5.913931 5.502073 42 H 4.146702 2.668394 1.085569 2.172793 2.893175 43 H 3.889203 3.185370 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343789 0.000000 20 C 2.439366 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735093 4.062467 3.636594 2.647860 22 C 3.126235 4.172568 4.688771 4.610251 3.885673 23 C 4.788636 5.656906 6.389673 6.669604 6.161581 24 C 4.880496 5.632727 6.062406 6.221652 5.788343 25 C 6.132386 6.712376 6.954216 7.133684 6.846955 26 C 7.190495 7.746849 8.098763 8.398046 8.142834 27 C 8.396781 8.852468 9.070996 9.366401 9.200285 28 C 8.689657 9.057707 9.053315 9.246449 9.153790 29 C 7.843591 8.196800 8.050477 8.119679 8.027921 30 C 6.538111 6.990829 6.941451 6.986708 6.796206 31 C 10.051257 10.348488 10.260579 10.456177 10.431030 32 H 5.705339 6.392946 7.101163 6.700062 5.841423 33 H 5.500775 6.100522 5.994828 4.900401 3.901568 34 H 1.081341 2.107277 3.396929 3.837038 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377975 3.701235 2.720764 37 H 5.620435 6.437499 7.258120 7.640162 7.172857 38 H 7.230442 7.850466 8.385106 8.760536 8.453212 39 H 9.249893 9.700270 9.989726 10.349528 10.190829 40 H 8.343113 8.616449 8.292628 8.270738 8.245799 41 H 5.999331 6.438252 6.245321 6.145662 5.942057 42 H 4.296112 5.227121 5.242665 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477084 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772374 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345759 7.349118 9.047510 9.483568 10.918473 33 H 5.014568 6.460582 8.787330 8.611690 9.788207 34 H 2.965311 3.098457 4.346628 4.736671 6.078030 35 H 4.883922 5.320164 6.782440 6.368730 7.078861 36 H 1.084839 2.122476 4.471961 3.900316 4.928371 37 H 4.931565 3.482486 1.079475 2.207551 2.944417 38 H 6.306711 4.853563 2.728100 2.737245 2.159625 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926518 6.141675 5.894731 4.628786 3.402145 41 H 4.449549 3.719958 4.035148 2.670400 2.141894 42 H 2.762176 4.151190 6.480615 6.206922 7.346851 43 H 3.051762 4.063338 6.029624 6.067313 7.332107 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931774 13.254686 13.654239 12.787011 11.411514 33 H 11.074255 12.194203 12.177222 11.026475 9.779215 34 H 6.994334 8.272535 8.735472 8.028384 6.704120 35 H 8.162388 9.021029 8.932656 7.958539 6.975211 36 H 6.258304 7.315360 7.290570 6.190851 4.903169 37 H 2.915106 4.250975 5.292172 5.314295 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624788 9.730509 9.738343 8.632275 7.369017 43 H 8.453523 9.654813 9.879121 8.944896 7.635958 31 32 33 34 35 31 C 0.000000 32 H 15.066402 0.000000 33 H 13.464231 4.163290 0.000000 34 H 10.127826 5.620326 6.061155 0.000000 35 H 10.054844 8.139802 6.990119 4.186910 0.000000 36 H 8.604314 6.918887 4.896922 3.974028 5.129433 37 H 6.632310 9.730599 9.760255 5.052151 7.595457 38 H 4.580448 11.775509 11.294070 6.874615 8.503516 39 H 2.671845 14.059700 13.176095 9.046175 9.917175 40 H 2.673134 13.268593 11.201515 8.646667 8.143302 41 H 4.596565 10.791819 8.889484 6.311171 6.326645 42 H 11.039596 5.196828 2.577238 4.782186 6.219360 43 H 11.231966 4.791813 3.555713 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622478 2.247666 0.000000 39 H 8.319411 4.699714 2.453090 0.000000 40 H 6.500106 6.336042 4.949237 4.294403 0.000000 41 H 4.083784 4.785583 4.287525 4.948721 2.478522 42 H 2.503742 7.484759 8.874987 10.707063 8.879357 43 H 3.185548 6.905730 8.517464 10.538121 9.360372 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982880 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186520 0.0636855 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990701874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000020 0.000013 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2735 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1711. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000830 0.000000118 -0.000000351 2 9 0.000000475 0.000001513 -0.000000231 3 9 0.000001193 -0.000000247 0.000000286 4 8 -0.000000535 -0.000000142 -0.000000084 5 1 -0.000000451 -0.000000030 -0.000000103 6 7 0.000000391 -0.000000524 0.000000361 7 7 -0.000000198 -0.000000499 -0.000000013 8 7 0.000000125 -0.000000547 0.000000396 9 7 -0.000000155 -0.000000110 -0.000000070 10 7 -0.000000167 0.000000055 0.000000074 11 6 0.000000043 -0.000000261 0.000000038 12 6 0.000000574 -0.000000662 0.000000100 13 6 0.000000091 -0.000000769 0.000000211 14 6 -0.000000082 -0.000000266 0.000000014 15 6 0.000000352 0.000000032 -0.000000058 16 6 0.000000161 0.000000655 -0.000000086 17 6 0.000000458 0.000001107 -0.000000128 18 6 0.000001005 0.000000818 0.000000090 19 6 0.000001032 0.000000652 0.000000171 20 6 0.000000760 0.000000017 0.000000390 21 6 -0.000000018 -0.000000257 0.000000143 22 6 -0.000000130 -0.000000101 0.000000031 23 6 -0.000000875 0.000000134 -0.000000338 24 6 -0.000000476 0.000000100 -0.000000158 25 6 -0.000000418 0.000000018 -0.000000125 26 6 -0.000000826 0.000000184 -0.000000264 27 6 -0.000000706 0.000000155 -0.000000275 28 6 -0.000000261 0.000000012 -0.000000106 29 6 0.000000105 -0.000000146 0.000000038 30 6 0.000000023 -0.000000055 0.000000062 31 6 -0.000000165 -0.000000021 -0.000000162 32 1 -0.000000183 -0.000000139 0.000000006 33 1 0.000000850 -0.000000829 0.000000482 34 1 -0.000000176 0.000000708 -0.000000228 35 1 0.000001241 0.000001184 0.000000043 36 1 0.000000287 -0.000000466 0.000000207 37 1 -0.000001262 0.000000331 -0.000000455 38 1 -0.000001176 0.000000306 -0.000000422 39 1 -0.000001023 0.000000283 -0.000000370 40 1 0.000000434 -0.000000226 0.000000192 41 1 0.000000276 -0.000000222 0.000000144 42 1 0.000000442 -0.000000847 0.000000351 43 1 -0.000000210 -0.000001017 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.86D-11 DEPred=-2.79D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.43425352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67394 0.32606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00000 0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 -0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 0.00000 -0.00000 2.49338 R11 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 -0.00000 -0.00000 2.74611 R13 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-0.00000 0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.241224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683748 5.295341 7.292379 2 9 0 -1.137249 7.903366 3.757361 3 9 0 3.818495 9.714430 3.897139 4 8 0 3.133840 5.686781 4.876751 5 1 0 3.390419 5.429200 3.965262 6 7 0 5.357687 7.367956 0.980735 7 7 0 4.538653 5.974584 2.543775 8 7 0 5.011172 7.105322 3.122084 9 7 0 2.005110 7.550175 8.468288 10 7 0 -0.404221 9.354722 15.459100 11 6 0 4.766581 6.183690 1.261103 12 6 0 5.489156 7.921403 2.171403 13 6 0 4.924874 7.275063 4.562734 14 6 0 3.516370 7.001167 5.052422 15 6 0 2.372917 8.051395 4.906480 16 6 0 1.033193 7.531644 4.539919 17 6 0 0.076997 8.365208 4.097115 18 6 0 0.271900 9.797793 4.214334 19 6 0 1.548626 10.216249 4.189103 20 6 0 2.585813 9.405071 4.366268 21 6 0 3.014552 7.630039 6.283716 22 6 0 2.263968 6.939197 7.351956 23 6 0 1.049619 5.495458 8.874049 24 6 0 1.314166 6.747651 9.348831 25 6 0 0.937958 7.291309 10.666852 26 6 0 0.268769 6.511964 11.616573 27 6 0 -0.078652 7.037674 12.848085 28 6 0 0.241569 8.363920 13.153324 29 6 0 0.910676 9.151776 12.213386 30 6 0 1.253301 8.616145 10.983702 31 6 0 -0.115890 8.912712 14.429305 32 1 0 4.496722 5.456338 0.509043 33 1 0 5.909642 8.892006 2.388624 34 1 0 0.829899 6.474785 4.644890 35 1 0 -0.578188 10.415084 4.498094 36 1 0 3.615514 8.436245 6.690841 37 1 0 0.527449 4.685070 9.359721 38 1 0 0.014985 5.481037 11.398302 39 1 0 -0.596831 6.426303 13.577707 40 1 0 1.158600 10.179956 12.450564 41 1 0 1.771453 9.219697 10.249340 42 1 0 5.255243 8.280316 4.805183 43 1 0 5.586393 6.550752 5.045157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220744 0.000000 3 F 5.967676 5.278152 0.000000 4 O 2.844512 4.940494 4.201233 0.000000 5 H 3.741704 5.163767 4.307098 0.981322 0.000000 6 N 7.591470 7.083820 4.047278 4.790698 4.066488 7 N 5.582213 6.116278 4.041866 2.738450 1.906964 8 N 5.633751 6.232458 2.971638 2.935216 2.479350 9 N 2.563262 5.673800 5.372874 4.200644 5.166707 10 N 9.355935 11.814164 12.314206 11.745543 12.724674 11 C 6.831494 6.636550 4.507070 3.998209 3.126588 12 C 6.899401 6.813577 2.997369 4.226105 3.719369 13 C 4.677089 6.147579 2.760001 2.414343 2.473608 14 C 3.359428 4.913992 2.964416 1.380145 1.915427 15 C 3.709893 3.696438 2.423665 2.484208 2.965992 16 C 3.605594 2.336963 3.596614 2.815971 3.210454 17 C 4.713326 1.342805 3.982361 4.138368 4.429029 18 C 5.633804 2.404866 3.561727 5.052714 5.373249 19 C 5.819271 3.570680 2.342941 4.847870 5.134018 20 C 5.125010 4.060428 1.354730 3.792968 4.076242 21 C 2.870410 4.867712 3.269061 2.402089 3.218726 22 C 1.744267 5.041727 4.696194 2.907209 3.875394 23 C 1.715764 6.063078 7.087739 4.512092 5.438743 24 C 2.544561 6.213667 6.692862 4.943295 5.918780 25 C 3.990885 7.240315 7.745839 6.397005 7.375183 26 C 4.709670 8.104326 9.079979 7.369855 8.334245 27 C 6.083391 9.193004 10.122857 8.699838 9.670894 28 C 6.771021 9.507753 10.014751 9.167004 10.146345 29 C 6.299686 8.789590 8.827908 8.412780 9.382870 30 C 4.983863 7.644788 7.616155 7.029399 7.998899 31 C 8.201207 10.768118 11.271587 10.593332 11.572608 32 H 7.345230 6.948464 5.483661 4.581204 3.629063 33 H 7.405471 7.246346 2.706454 4.916231 4.563256 34 H 3.021481 2.588092 4.470586 2.445987 2.848053 35 H 6.255889 2.677679 4.492537 6.023237 6.394747 36 H 3.736154 5.610528 3.078918 3.329037 4.064698 37 H 2.446090 6.671963 8.121900 5.281450 6.152277 38 H 4.435973 8.098105 9.415719 7.231889 8.163720 39 H 6.781258 9.945500 11.136439 9.495864 10.454256 40 H 7.123350 9.274997 8.969551 9.025123 9.977527 41 H 4.914456 7.234575 6.692205 6.572846 7.515221 42 H 5.277481 6.488758 2.223841 3.351403 3.508832 43 H 4.675115 6.978204 3.801614 2.605729 2.691905 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205878 6.633339 6.149488 0.000000 10 N 15.708911 14.235975 13.659731 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838146 15.439423 12 C 1.319575 2.198232 1.340989 7.206050 14.606478 13 C 3.609249 2.432408 1.453180 4.884062 12.306707 14 C 4.483706 2.896937 2.443662 3.775375 11.367023 15 C 4.978696 3.819154 3.322576 3.615658 10.989493 16 C 5.603198 4.324035 4.244564 4.046856 11.163256 17 C 6.212248 5.294746 5.184987 4.846550 11.415140 18 C 6.498115 5.967653 5.559057 5.113896 11.273785 19 C 5.737189 5.444180 4.775523 5.062386 11.470339 20 C 4.826485 4.347794 3.566400 4.539209 11.488854 21 C 5.803497 4.364697 3.775942 2.407843 9.942345 22 C 7.095589 5.405856 5.046439 1.298653 8.870163 23 C 9.185320 7.243984 7.167334 2.302057 7.769844 24 C 9.314498 7.569924 7.250391 1.377245 6.861855 25 C 10.647100 8.982380 8.576082 2.457541 5.387463 26 C 11.821627 10.041731 9.746733 3.742253 4.826925 27 C 13.057445 11.341450 10.977522 4.877227 3.506011 28 C 13.241545 11.693434 11.178504 5.071668 2.591397 29 C 12.211894 10.805469 10.181052 4.217662 3.507820 30 C 10.884085 9.434180 8.843597 2.833516 4.829293 31 C 14.601725 13.098214 12.546182 6.472162 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349027 14.522959 34 H 5.892762 4.291823 4.494392 4.141976 11.258963 35 H 7.542640 7.051204 6.639945 5.535664 11.013550 36 H 6.064794 4.910206 4.056507 2.556920 9.689388 37 H 10.036756 8.013097 8.054161 3.344691 7.737965 38 H 11.858779 9.955391 9.802855 4.102062 5.627721 39 H 13.965196 12.178871 11.884057 5.842888 3.486026 40 H 12.533820 11.280709 10.550651 4.846736 3.489228 41 H 10.109256 8.807037 8.109509 2.452355 5.647423 42 H 3.933103 3.308152 2.067124 4.951243 12.111558 43 H 4.152066 2.772479 2.082459 5.053935 12.336933 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540598 0.000000 14 C 4.074972 3.610954 1.516145 0.000000 15 C 4.744125 4.148312 2.689486 1.559412 0.000000 16 C 5.148379 5.061362 3.900197 2.590412 1.483026 17 C 5.898660 5.761667 4.990704 3.821323 2.454547 18 C 6.479620 5.908821 5.304311 4.364642 2.818376 19 C 5.932113 4.986503 4.493242 3.867052 2.425011 20 C 4.977460 3.930408 3.169660 2.667489 1.472953 21 C 5.512547 4.808293 2.595596 1.470846 1.576710 22 C 6.628149 6.180995 3.869494 2.619200 2.688719 23 C 8.499790 8.397629 6.063995 4.791331 4.901585 24 C 8.811843 8.385924 6.018480 4.834574 4.749230 25 C 10.215346 9.658317 7.290817 6.184999 5.984875 26 C 11.294859 10.883483 8.486358 7.339912 7.198794 27 C 12.588238 12.073650 9.681873 8.584747 8.372988 28 C 12.909456 12.179309 9.844652 8.843417 8.523541 29 C 11.984575 11.104851 8.841284 7.917965 7.532587 30 C 10.620212 9.802130 7.517165 6.550551 6.205249 31 C 14.306909 13.515007 11.200019 10.235881 9.880295 32 H 1.080490 3.134472 4.463574 4.897947 5.530129 33 H 3.148471 1.079844 2.882886 4.049549 4.422064 34 H 5.199252 5.469874 4.173250 2.767722 2.221494 35 H 7.546481 6.960216 6.336214 5.359806 3.803002 36 H 5.990077 4.919443 2.755287 2.180298 2.208190 37 H 9.263029 9.314736 7.004034 5.731560 5.879562 38 H 11.217584 11.002618 8.605261 7.405450 7.369555 39 H 13.435914 13.014543 10.605628 9.483110 9.308625 40 H 12.417396 11.380507 9.210922 8.390250 7.932121 41 H 9.948695 8.986654 6.786984 5.913930 5.502076 42 H 4.146702 2.668395 1.085569 2.172793 2.893176 43 H 3.889202 3.185373 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756056 2.366539 1.343790 0.000000 20 C 2.439366 2.729087 2.351915 1.328591 0.000000 21 C 2.641266 3.735093 4.062467 3.636595 2.647859 22 C 3.126236 4.172570 4.688772 4.610252 3.885672 23 C 4.788633 5.656903 6.389670 6.669602 6.161579 24 C 4.880494 5.632725 6.062404 6.221651 5.788342 25 C 6.132384 6.712373 6.954213 7.133682 6.846953 26 C 7.190488 7.746840 8.098755 8.398040 8.142830 27 C 8.396775 8.852460 9.070987 9.366395 9.200280 28 C 8.689654 9.057703 9.053311 9.246446 9.153787 29 C 7.843592 8.196802 8.050479 8.119680 8.027920 30 C 6.538113 6.990832 6.941454 6.986710 6.796206 31 C 10.051253 10.348484 10.260574 10.456173 10.431027 32 H 5.705340 6.392947 7.101165 6.700065 5.841426 33 H 5.500765 6.100509 5.994815 4.900388 3.901558 34 H 1.081341 2.107277 3.396929 3.837038 3.427454 35 H 3.303411 2.189073 1.088218 2.158321 3.323914 36 H 3.480395 4.387889 4.377974 3.701234 2.720763 37 H 5.620431 6.437495 7.258116 7.640159 7.172854 38 H 7.230432 7.850453 8.385093 8.760527 8.453206 39 H 9.249884 9.700258 9.989714 10.349519 10.190823 40 H 8.343116 8.616454 8.292633 8.270742 8.245800 41 H 5.999336 6.438261 6.245330 6.145668 5.942060 42 H 4.296112 5.227121 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520168 4.196607 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214711 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772375 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345759 7.349117 9.047507 9.483566 10.918471 33 H 5.014564 6.460578 8.787327 8.611687 9.788204 34 H 2.965311 3.098458 4.346625 4.736669 6.078028 35 H 4.883922 5.320166 6.782437 6.368729 7.078859 36 H 1.084839 2.122476 4.471962 3.900316 4.928371 37 H 4.931564 3.482486 1.079475 2.207551 2.944417 38 H 6.306711 4.853563 2.728100 2.737245 2.159626 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926518 6.141674 5.894731 4.628786 3.402145 41 H 4.449548 3.719958 4.035149 2.670400 2.141894 42 H 2.762176 4.151190 6.480616 6.206923 7.346853 43 H 3.051763 4.063338 6.029625 6.067315 7.332109 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418893 1.397106 0.000000 30 C 2.407781 2.782373 2.407173 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931772 13.254684 13.654238 12.787011 11.411514 33 H 11.074254 12.194201 12.177220 11.026473 9.779211 34 H 6.994328 8.272528 8.735469 8.028384 6.704121 35 H 8.162378 9.021019 8.932652 7.958542 6.975216 36 H 6.258306 7.315362 7.290570 6.190851 4.903169 37 H 2.915106 4.250975 5.292172 5.314295 4.314804 38 H 1.083909 2.129261 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624792 9.730513 9.738346 8.632275 7.369017 43 H 8.453528 9.654818 9.879124 8.944896 7.635958 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464230 4.163290 0.000000 34 H 10.127823 5.620326 6.061146 0.000000 35 H 10.054839 8.139804 6.990105 4.186910 0.000000 36 H 8.604314 6.918888 4.896919 3.974028 5.129433 37 H 6.632310 9.730595 9.760251 5.052147 7.595453 38 H 4.580448 11.775507 11.294069 6.874606 8.503502 39 H 2.671845 14.059698 13.176094 9.046167 9.917161 40 H 2.673134 13.268593 11.201512 8.646669 8.143310 41 H 4.596565 10.791819 8.889480 6.311175 6.326657 42 H 11.039598 5.196829 2.577239 4.782186 6.219361 43 H 11.231969 4.791811 3.555718 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543499 0.000000 38 H 6.622480 2.247665 0.000000 39 H 8.319413 4.699714 2.453090 0.000000 40 H 6.500105 6.336043 4.949237 4.294403 0.000000 41 H 4.083781 4.785584 4.287525 4.948721 2.478523 42 H 2.503744 7.484761 8.874992 10.707068 8.879357 43 H 3.185549 6.905732 8.517472 10.538129 9.360370 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982876 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186522 0.0636855 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3993047237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2458 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2508 798. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 0.000000114 -0.000000253 2 9 0.000000371 0.000001483 -0.000000261 3 9 0.000000970 -0.000000278 0.000000367 4 8 -0.000000477 -0.000000138 -0.000000132 5 1 -0.000000513 -0.000000152 -0.000000122 6 7 0.000000511 -0.000000532 0.000000280 7 7 -0.000000273 -0.000000318 0.000000046 8 7 0.000000191 -0.000000587 0.000000160 9 7 -0.000000169 -0.000000091 -0.000000011 10 7 -0.000000127 0.000000024 0.000000008 11 6 -0.000000003 -0.000000342 0.000000061 12 6 0.000000543 -0.000000667 0.000000360 13 6 0.000000084 -0.000000711 0.000000202 14 6 -0.000000059 -0.000000247 0.000000072 15 6 0.000000346 0.000000145 0.000000093 16 6 0.000000178 0.000000642 -0.000000109 17 6 0.000000527 0.000000969 -0.000000103 18 6 0.000001028 0.000001025 0.000000044 19 6 0.000001174 0.000000418 0.000000241 20 6 0.000000880 0.000000164 0.000000202 21 6 0.000000111 -0.000000220 0.000000088 22 6 -0.000000323 -0.000000066 -0.000000093 23 6 -0.000000898 0.000000193 -0.000000310 24 6 -0.000000519 0.000000015 -0.000000170 25 6 -0.000000440 0.000000045 -0.000000143 26 6 -0.000000796 0.000000173 -0.000000251 27 6 -0.000000689 0.000000256 -0.000000217 28 6 -0.000000290 0.000000037 -0.000000043 29 6 0.000000033 -0.000000152 0.000000129 30 6 -0.000000004 -0.000000093 0.000000045 31 6 -0.000000153 -0.000000064 -0.000000255 32 1 -0.000000193 -0.000000154 -0.000000023 33 1 0.000000870 -0.000000865 0.000000466 34 1 -0.000000189 0.000000700 -0.000000241 35 1 0.000001191 0.000001217 0.000000066 36 1 0.000000326 -0.000000493 0.000000217 37 1 -0.000001219 0.000000318 -0.000000445 38 1 -0.000001123 0.000000277 -0.000000410 39 1 -0.000000966 0.000000272 -0.000000377 40 1 0.000000413 -0.000000242 0.000000166 41 1 0.000000270 -0.000000205 0.000000124 42 1 0.000000427 -0.000000864 0.000000341 43 1 -0.000000198 -0.000001003 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities 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= -1.77D-11 DEPred=-6.24D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.83866111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27502862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 0.00000 0.00000 2.53753 R4 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R5 1.85443 0.00000 0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R9 2.56076 -0.00000 0.00000 -0.00000 -0.00000 2.56076 R10 2.49338 0.00000 0.00000 0.00000 0.00000 2.49338 R11 2.53410 -0.00000 0.00000 -0.00000 -0.00000 2.53410 R12 2.74611 0.00000 0.00000 0.00000 0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 -0.00000 -0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R23 2.80251 0.00000 0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 0.00000 0.00000 0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 -0.00000 2.53900 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74110 0.00000 0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 -0.00000 0.00000 -0.00000 -0.00000 2.51067 R32 2.79128 0.00000 0.00000 0.00000 0.00000 2.79128 R33 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R34 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 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A7 2.28222 -0.00000 0.00000 -0.00000 -0.00000 2.28222 A8 1.95568 -0.00000 0.00000 0.00000 0.00000 1.95568 A9 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A12 1.92723 -0.00000 0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 0.00000 -0.00000 -0.00000 2.21091 A14 2.14503 0.00000 0.00000 0.00000 0.00000 2.14503 A15 1.93292 0.00000 0.00000 0.00000 0.00000 1.93293 A16 1.88757 -0.00000 0.00000 -0.00000 -0.00000 1.88757 A17 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A18 1.95830 0.00000 0.00000 -0.00000 -0.00000 1.95830 A19 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A20 1.90800 0.00000 0.00000 -0.00000 -0.00000 1.90800 A21 1.96972 -0.00000 0.00000 0.00000 0.00000 1.96972 A22 2.01113 -0.00000 0.00000 0.00000 0.00000 2.01113 A23 2.00334 0.00000 0.00000 0.00000 0.00000 2.00334 A24 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A25 2.10609 -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 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.181570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683737 5.295341 7.292377 2 9 0 -1.137250 7.903390 3.757359 3 9 0 3.818504 9.714424 3.897135 4 8 0 3.133827 5.686779 4.876748 5 1 0 3.390398 5.429201 3.965256 6 7 0 5.357712 7.367948 0.980741 7 7 0 4.538633 5.974589 2.543769 8 7 0 5.011172 7.105315 3.122086 9 7 0 2.005102 7.550175 8.468285 10 7 0 -0.404215 9.354719 15.459103 11 6 0 4.766578 6.183693 1.261100 12 6 0 5.489183 7.921388 2.171412 13 6 0 4.924870 7.275052 4.562737 14 6 0 3.516364 7.001163 5.052421 15 6 0 2.372917 8.051398 4.906478 16 6 0 1.033190 7.531655 4.539917 17 6 0 0.076999 8.365225 4.097114 18 6 0 0.271910 9.797809 4.214335 19 6 0 1.548639 10.216256 4.189104 20 6 0 2.585821 9.405072 4.366267 21 6 0 3.014548 7.630037 6.283715 22 6 0 2.263959 6.939197 7.351953 23 6 0 1.049611 5.495459 8.874047 24 6 0 1.314159 6.747651 9.348829 25 6 0 0.937954 7.291309 10.666851 26 6 0 0.268813 6.511948 11.616593 27 6 0 -0.078606 7.037657 12.848106 28 6 0 0.241569 8.363918 13.153324 29 6 0 0.910630 9.151790 12.213367 30 6 0 1.253254 8.616160 10.983682 31 6 0 -0.115887 8.912710 14.429307 32 1 0 4.496709 5.456350 0.509035 33 1 0 5.909689 8.891981 2.388640 34 1 0 0.829890 6.474797 4.644885 35 1 0 -0.578174 10.415104 4.498098 36 1 0 3.615515 8.436238 6.690842 37 1 0 0.527438 4.685072 9.359718 38 1 0 0.015069 5.481008 11.398339 39 1 0 -0.596748 6.426274 13.577743 40 1 0 1.158519 10.179982 12.450530 41 1 0 1.771370 9.219723 10.249306 42 1 0 5.255244 8.280304 4.805188 43 1 0 5.586384 6.550737 5.045159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220751 0.000000 3 F 5.967678 5.278151 0.000000 4 O 2.844512 4.940495 4.201232 0.000000 5 H 3.741703 5.163761 4.307093 0.981322 0.000000 6 N 7.591478 7.083843 4.047279 4.790706 4.066496 7 N 5.582211 6.116267 4.041850 2.738449 1.906965 8 N 5.633751 6.232462 2.971634 2.935218 2.479355 9 N 2.563262 5.673796 5.372878 4.200644 5.166706 10 N 9.355935 11.814166 12.314214 11.745543 12.724673 11 C 6.831499 6.636553 4.507059 3.998213 3.126594 12 C 6.899407 6.813601 2.997376 4.226112 3.719378 13 C 4.677086 6.147580 2.760001 2.414343 2.473611 14 C 3.359427 4.913992 2.964416 1.380145 1.915426 15 C 3.709896 3.696438 2.423665 2.484208 2.965988 16 C 3.605599 2.336963 3.596613 2.815972 3.210448 17 C 4.713331 1.342805 3.982360 4.138369 4.429023 18 C 5.633809 2.404867 3.561727 5.052715 5.373243 19 C 5.819274 3.570679 2.342941 4.847870 5.134013 20 C 5.125013 4.060428 1.354729 3.792968 4.076237 21 C 2.870411 4.867712 3.269064 2.402090 3.218725 22 C 1.744267 5.041725 4.696197 2.907209 3.875393 23 C 1.715764 6.063085 7.087743 4.512091 5.438742 24 C 2.544561 6.213669 6.692866 4.943294 5.918779 25 C 3.990885 7.240318 7.745845 6.397005 7.375182 26 C 4.709670 8.104362 9.079989 7.369852 8.334242 27 C 6.083391 9.193035 10.122867 8.699836 9.670891 28 C 6.771021 9.507755 10.014758 9.167004 10.146344 29 C 6.299686 8.789562 8.827911 8.412782 9.382871 30 C 4.983863 7.644756 7.616157 7.029401 7.998900 31 C 8.201206 10.768119 11.271594 10.593331 11.572607 32 H 7.345234 6.948461 5.483646 4.581208 3.629067 33 H 7.405479 7.246382 2.706478 4.916240 4.563265 34 H 3.021487 2.588092 4.470585 2.445988 2.848046 35 H 6.255894 2.677680 4.492537 6.023237 6.394741 36 H 3.736153 5.610528 3.078923 3.329037 4.064698 37 H 2.446091 6.671971 8.121904 5.281449 6.152275 38 H 4.435973 8.098169 9.415731 7.231884 8.163716 39 H 6.781258 9.945550 11.136452 9.495860 10.454253 40 H 7.123350 9.274948 8.969551 9.025126 9.977529 41 H 4.914457 7.234513 6.692201 6.572851 7.515224 42 H 5.277477 6.488759 2.223844 3.351403 3.508835 43 H 4.675110 6.978206 3.801615 2.605729 2.691911 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205884 6.633336 6.149488 0.000000 10 N 15.708916 14.235972 13.659730 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439424 12 C 1.319575 2.198232 1.340989 7.206056 14.606482 13 C 3.609248 2.432409 1.453180 4.884061 12.306704 14 C 4.483712 2.896933 2.443663 3.775376 11.367023 15 C 4.978707 3.819144 3.322577 3.615658 10.989495 16 C 5.603215 4.324025 4.244567 4.046855 11.163258 17 C 6.212269 5.294734 5.184990 4.846548 11.415141 18 C 6.498133 5.967640 5.559059 5.113893 11.273787 19 C 5.737203 5.444166 4.775523 5.062385 11.470343 20 C 4.826494 4.347780 3.566398 4.539210 11.488858 21 C 5.803503 4.364692 3.775942 2.407843 9.942345 22 C 7.095596 5.405853 5.046439 1.298653 8.870163 23 C 9.185328 7.243982 7.167333 2.302057 7.769843 24 C 9.314505 7.569921 7.250391 1.377245 6.861855 25 C 10.647106 8.982378 8.576082 2.457541 5.387463 26 C 11.821632 10.041726 9.746728 3.742253 4.826925 27 C 13.057450 11.341445 10.977517 4.877227 3.506010 28 C 13.241551 11.693431 11.178504 5.071668 2.591397 29 C 12.211901 10.805468 10.181056 4.217662 3.507820 30 C 10.884092 9.434180 8.843602 2.833517 4.829292 31 C 14.601730 13.098211 12.546181 6.472162 1.157145 32 H 2.148962 2.100112 3.132378 8.598947 16.208667 33 H 2.146982 3.227234 2.130130 7.349036 14.522966 34 H 5.892779 4.291814 4.494395 4.141975 11.258965 35 H 7.542659 7.051191 6.639947 5.535659 11.013552 36 H 6.064796 4.910202 4.056505 2.556920 9.689388 37 H 10.036764 8.013096 8.054161 3.344691 7.737964 38 H 11.858783 9.955384 9.802846 4.102060 5.627721 39 H 13.965200 12.178865 11.884049 5.842888 3.486026 40 H 12.533827 11.280710 10.550658 4.846737 3.489227 41 H 10.109264 8.807039 8.109519 2.452357 5.647423 42 H 3.933101 3.308152 2.067124 4.951242 12.111555 43 H 4.152062 2.772486 2.082459 5.053934 12.336929 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480938 2.540597 0.000000 14 C 4.074973 3.610961 1.516145 0.000000 15 C 4.744124 4.148326 2.689486 1.559411 0.000000 16 C 5.148380 5.061381 3.900197 2.590412 1.483027 17 C 5.898662 5.761689 4.990705 3.821323 2.454547 18 C 6.479619 5.908843 5.304312 4.364642 2.818376 19 C 5.932108 4.986521 4.493242 3.867051 2.425010 20 C 4.977454 3.930422 3.169659 2.667489 1.472953 21 C 5.512547 4.808299 2.595595 1.470846 1.576710 22 C 6.628150 6.181001 3.869493 2.619200 2.688719 23 C 8.499793 8.397634 6.063992 4.791331 4.901588 24 C 8.811845 8.385929 6.018478 4.834574 4.749232 25 C 10.215348 9.658322 7.290815 6.184999 5.984877 26 C 11.294861 10.883484 8.486347 7.339910 7.198805 27 C 12.588239 12.073651 9.681863 8.584745 8.372997 28 C 12.909457 12.179314 9.844651 8.843417 8.523543 29 C 11.984577 11.104859 8.841291 7.917967 7.532581 30 C 10.620214 9.802138 7.517173 6.550553 6.205240 31 C 14.306910 13.515011 11.200017 10.235881 9.880297 32 H 1.080490 3.134472 4.463575 4.897946 5.530125 33 H 3.148471 1.079844 2.882885 4.049559 4.422086 34 H 5.199255 5.469891 4.173251 2.767723 2.221494 35 H 7.546480 6.960237 6.336213 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208190 37 H 9.263034 9.314741 7.004030 5.731559 5.879565 38 H 11.217585 11.002616 8.605243 7.405445 7.369573 39 H 13.435915 13.014542 10.605614 9.483107 9.308640 40 H 12.417398 11.380517 9.210934 8.390253 7.932109 41 H 9.948698 8.986666 6.787001 5.913935 5.502058 42 H 4.146701 2.668393 1.085569 2.172793 2.893176 43 H 3.889204 3.185366 1.093144 2.118471 3.549308 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062466 3.636594 2.647860 22 C 3.126235 4.172568 4.688770 4.610251 3.885673 23 C 4.788638 5.656909 6.389676 6.669607 6.161583 24 C 4.880497 5.632728 6.062407 6.221653 5.788345 25 C 6.132386 6.712375 6.954216 7.133685 6.846957 26 C 7.190509 7.746869 8.098785 8.398062 8.142845 27 C 8.396793 8.852485 9.071014 9.366415 9.200294 28 C 8.689656 9.057705 9.053314 9.246450 9.153791 29 C 7.843577 8.196779 8.050454 8.119664 8.027914 30 C 6.538095 6.990805 6.941426 6.986691 6.796198 31 C 10.051255 10.348485 10.260577 10.456177 10.431032 32 H 5.705336 6.392942 7.101158 6.700055 5.841416 33 H 5.500793 6.100544 5.994851 4.900422 3.901586 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377974 3.701234 2.720764 37 H 5.620437 6.437501 7.258123 7.640164 7.172859 38 H 7.230469 7.850504 8.385144 8.760564 8.453229 39 H 9.249912 9.700298 9.989756 10.349550 10.190843 40 H 8.343090 8.616414 8.292589 8.270712 8.245786 41 H 5.999300 6.438208 6.245273 6.145627 5.942039 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684981 5.877455 6.283102 5.520168 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101538 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444430 6.306806 5.214710 4.270474 2.796067 29 C 6.473251 5.510029 4.953699 3.761422 2.419473 30 C 5.115104 4.125917 3.772374 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345758 7.349118 9.047511 9.483568 10.918473 33 H 5.014575 6.460588 8.787334 8.611695 9.788212 34 H 2.965311 3.098457 4.346630 4.736672 6.078030 35 H 4.883920 5.320163 6.782443 6.368731 7.078860 36 H 1.084839 2.122476 4.471961 3.900316 4.928371 37 H 4.931565 3.482486 1.079475 2.207551 2.944417 38 H 6.306709 4.853562 2.728100 2.737245 2.159625 39 H 8.227597 6.870750 5.069681 4.651726 3.402483 40 H 6.926520 6.141675 5.894730 4.628786 3.402145 41 H 4.449551 3.719959 4.035148 2.670401 2.141894 42 H 2.762175 4.151188 6.480612 6.206920 7.346850 43 H 3.051762 4.063337 6.029619 6.067311 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398084 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717931 2.453042 1.434252 2.453831 3.719519 32 H 11.931775 13.254687 13.654239 12.787011 11.411514 33 H 11.074257 12.194205 12.177228 11.026485 9.779224 34 H 6.994348 8.272545 8.735470 8.028371 6.704105 35 H 8.162413 9.021050 8.932653 7.958510 6.975180 36 H 6.258301 7.315358 7.290571 6.190856 4.903175 37 H 2.915107 4.250975 5.292172 5.314294 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392052 2.145467 1.082609 42 H 8.624779 9.730501 9.738343 8.632281 7.369024 43 H 8.453509 9.654801 9.879120 8.944907 7.635971 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464237 4.163290 0.000000 34 H 10.127825 5.620325 6.061170 0.000000 35 H 10.054840 8.139798 6.990142 4.186910 0.000000 36 H 8.604314 6.918886 4.896926 3.974028 5.129431 37 H 6.632309 9.730600 9.760259 5.052153 7.595460 38 H 4.580447 11.775511 11.294068 6.874641 8.503562 39 H 2.671845 14.059701 13.176095 9.046193 9.917211 40 H 2.673134 13.268592 11.201527 8.646646 8.143253 41 H 4.596565 10.791818 8.889498 6.311144 6.326586 42 H 11.039595 5.196828 2.577237 4.782187 6.219360 43 H 11.231965 4.791816 3.555706 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622471 2.247668 0.000000 39 H 8.319406 4.699714 2.453090 0.000000 40 H 6.500114 6.336041 4.949237 4.294403 0.000000 41 H 4.083795 4.785582 4.287525 4.948721 2.478522 42 H 2.503741 7.484757 8.874972 10.707052 8.879369 43 H 3.185548 6.905726 8.517439 10.538102 9.360392 41 42 43 41 H 0.000000 42 H 6.531333 0.000000 43 H 6.982905 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186519 0.0636855 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990032773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= -0.000031 0.000022 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 764 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3287 1791. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000818 0.000000106 -0.000000317 2 9 0.000000534 0.000001562 -0.000000207 3 9 0.000001188 -0.000000264 0.000000310 4 8 -0.000000539 -0.000000094 -0.000000084 5 1 -0.000000431 -0.000000095 -0.000000157 6 7 0.000000343 -0.000000510 0.000000393 7 7 -0.000000140 -0.000000444 -0.000000008 8 7 0.000000164 -0.000000535 0.000000464 9 7 -0.000000126 -0.000000114 -0.000000029 10 7 -0.000000202 0.000000103 0.000000156 11 6 0.000000042 -0.000000307 0.000000009 12 6 0.000000551 -0.000000677 0.000000074 13 6 0.000000105 -0.000000743 0.000000108 14 6 -0.000000093 -0.000000295 0.000000025 15 6 0.000000423 0.000000131 0.000000015 16 6 0.000000214 0.000000620 -0.000000088 17 6 0.000000340 0.000000984 -0.000000162 18 6 0.000001063 0.000000940 0.000000096 19 6 0.000001119 0.000000540 0.000000210 20 6 0.000000668 0.000000051 0.000000311 21 6 -0.000000048 -0.000000230 0.000000082 22 6 -0.000000179 -0.000000080 0.000000045 23 6 -0.000000910 0.000000151 -0.000000356 24 6 -0.000000479 0.000000076 -0.000000143 25 6 -0.000000420 -0.000000010 -0.000000158 26 6 -0.000000814 0.000000165 -0.000000262 27 6 -0.000000733 0.000000092 -0.000000304 28 6 -0.000000275 0.000000064 -0.000000070 29 6 0.000000132 -0.000000138 -0.000000018 30 6 0.000000040 -0.000000025 0.000000057 31 6 -0.000000143 -0.000000062 -0.000000198 32 1 -0.000000194 -0.000000157 -0.000000002 33 1 0.000000853 -0.000000817 0.000000492 34 1 -0.000000191 0.000000706 -0.000000219 35 1 0.000001204 0.000001179 0.000000034 36 1 0.000000284 -0.000000484 0.000000221 37 1 -0.000001259 0.000000343 -0.000000440 38 1 -0.000001172 0.000000312 -0.000000425 39 1 -0.000001029 0.000000278 -0.000000366 40 1 0.000000439 -0.000000215 0.000000192 41 1 0.000000284 -0.000000235 0.000000148 42 1 0.000000439 -0.000000856 0.000000356 43 1 -0.000000235 -0.000001017 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000050 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities 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= -7.73D-12 DEPred=-1.18D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.07172532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30674 0.69326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 -0.00000 -0.00000 -0.00000 3.29619 R2 3.24232 0.00000 0.00000 0.00000 0.00000 3.24232 R3 2.53753 -0.00000 -0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R5 1.85443 0.00000 0.00000 0.00000 0.00000 1.85443 R6 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R7 2.55672 -0.00000 -0.00000 -0.00000 -0.00000 2.55672 R8 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R9 2.56076 0.00000 0.00000 -0.00000 0.00000 2.56076 R10 2.49338 -0.00000 -0.00000 0.00000 0.00000 2.49338 R11 2.53410 0.00000 0.00000 -0.00000 0.00000 2.53410 R12 2.74611 -0.00000 -0.00000 0.00000 -0.00000 2.74611 R13 2.45410 -0.00000 -0.00000 -0.00000 -0.00000 2.45410 R14 2.60262 -0.00000 -0.00000 0.00000 0.00000 2.60262 R15 2.18669 0.00000 0.00000 0.00000 0.00000 2.18669 R16 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05143 0.00000 -0.00000 0.00000 0.00000 2.05143 R20 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R21 2.94686 -0.00000 0.00000 -0.00000 -0.00000 2.94686 R22 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 0.00000 0.00000 2.80251 R24 2.78348 -0.00000 -0.00000 0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 -0.00000 -0.00000 2.97955 R26 2.53900 0.00000 0.00000 -0.00000 0.00000 2.53900 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74110 -0.00000 -0.00000 0.00000 0.00000 2.74110 R29 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R30 2.05643 -0.00000 0.00000 -0.00000 -0.00000 2.05643 R31 2.51067 0.00000 0.00000 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0.00000 -0.00084 D109 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D112 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.995047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295342 7.292378 2 9 0 -1.137252 7.903371 3.757358 3 9 0 3.818493 9.714427 3.897130 4 8 0 3.133835 5.686781 4.876750 5 1 0 3.390410 5.429202 3.965260 6 7 0 5.357708 7.367951 0.980740 7 7 0 4.538644 5.974589 2.543773 8 7 0 5.011173 7.105321 3.122086 9 7 0 2.005103 7.550177 8.468286 10 7 0 -0.404210 9.354718 15.459105 11 6 0 4.766584 6.183692 1.261103 12 6 0 5.489176 7.921396 2.171409 13 6 0 4.924871 7.275062 4.562736 14 6 0 3.516366 7.001167 5.052421 15 6 0 2.372914 8.051396 4.906477 16 6 0 1.033190 7.531647 4.539917 17 6 0 0.076994 8.365211 4.097113 18 6 0 0.271899 9.797797 4.214331 19 6 0 1.548626 10.216250 4.189100 20 6 0 2.585812 9.405071 4.366264 21 6 0 3.014547 7.630040 6.283714 22 6 0 2.263961 6.939199 7.351954 23 6 0 1.049615 5.495459 8.874049 24 6 0 1.314161 6.747653 9.348830 25 6 0 0.937956 7.291310 10.666852 26 6 0 0.268781 6.511960 11.616579 27 6 0 -0.078638 7.037668 12.848092 28 6 0 0.241572 8.363918 13.153326 29 6 0 0.910666 9.151779 12.213383 30 6 0 1.253288 8.616150 10.983697 31 6 0 -0.115883 8.912709 14.429309 32 1 0 4.496721 5.456344 0.509041 33 1 0 5.909674 8.891993 2.388633 34 1 0 0.829894 6.474787 4.644887 35 1 0 -0.578188 10.415089 4.498093 36 1 0 3.615510 8.436245 6.690840 37 1 0 0.527447 4.685070 9.359721 38 1 0 0.015007 5.481030 11.398312 39 1 0 -0.596806 6.426294 13.577718 40 1 0 1.158581 10.179962 12.450557 41 1 0 1.771429 9.219705 10.249331 42 1 0 5.255240 8.280315 4.805185 43 1 0 5.586388 6.550750 5.045161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220746 0.000000 3 F 5.967678 5.278151 0.000000 4 O 2.844512 4.940495 4.201232 0.000000 5 H 3.741704 5.163764 4.307093 0.981322 0.000000 6 N 7.591475 7.083840 4.047278 4.790703 4.066493 7 N 5.582211 6.116272 4.041853 2.738449 1.906964 8 N 5.633751 6.232463 2.971635 2.935217 2.479353 9 N 2.563262 5.673798 5.372879 4.200644 5.166707 10 N 9.355935 11.814172 12.314215 11.745543 12.724673 11 C 6.831497 6.636555 4.507061 3.998211 3.126591 12 C 6.899406 6.813597 2.997374 4.226110 3.719375 13 C 4.677087 6.147580 2.760001 2.414343 2.473610 14 C 3.359427 4.913992 2.964416 1.380145 1.915426 15 C 3.709894 3.696438 2.423665 2.484208 2.965989 16 C 3.605596 2.336963 3.596613 2.815972 3.210451 17 C 4.713328 1.342805 3.982360 4.138369 4.429025 18 C 5.633806 2.404866 3.561727 5.052715 5.373246 19 C 5.819272 3.570679 2.342941 4.847869 5.134014 20 C 5.125011 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041726 4.696197 2.907209 3.875393 23 C 1.715764 6.063081 7.087743 4.512092 5.438742 24 C 2.544561 6.213668 6.692867 4.943295 5.918780 25 C 3.990885 7.240318 7.745846 6.397005 7.375182 26 C 4.709670 8.104338 9.079986 7.369854 8.334244 27 C 6.083391 9.193016 10.122865 8.699837 9.670893 28 C 6.771021 9.507758 10.014759 9.167004 10.146344 29 C 6.299686 8.789587 8.827916 8.412780 9.382870 30 C 4.983863 7.644783 7.616162 7.029400 7.998899 31 C 8.201206 10.768124 11.271596 10.593331 11.572607 32 H 7.345232 6.948464 5.483649 4.581206 3.629065 33 H 7.405478 7.246375 2.706473 4.916237 4.563262 34 H 3.021483 2.588092 4.470585 2.445988 2.848049 35 H 6.255890 2.677680 4.492537 6.023237 6.394744 36 H 3.736154 5.610528 3.078924 3.329037 4.064698 37 H 2.446090 6.671967 8.121903 5.281449 6.152276 38 H 4.435973 8.098124 9.415726 7.231887 8.163718 39 H 6.781258 9.945517 11.136448 9.495862 10.454255 40 H 7.123350 9.274989 8.969558 9.025124 9.977527 41 H 4.914456 7.234561 6.692210 6.572848 7.515222 42 H 5.277479 6.488758 2.223844 3.351403 3.508834 43 H 4.675112 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149488 0.000000 10 N 15.708915 14.235971 13.659729 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206055 14.606481 13 C 3.609248 2.432409 1.453180 4.884061 12.306703 14 C 4.483710 2.896934 2.443663 3.775375 11.367023 15 C 4.978705 3.819147 3.322577 3.615658 10.989496 16 C 5.603212 4.324028 4.244567 4.046856 11.163261 17 C 6.212266 5.294738 5.184990 4.846549 11.415146 18 C 6.498131 5.967645 5.559060 5.113895 11.273792 19 C 5.737202 5.444170 4.775524 5.062386 11.470346 20 C 4.826493 4.347784 3.566399 4.539211 11.488860 21 C 5.803502 4.364694 3.775942 2.407843 9.942345 22 C 7.095594 5.405853 5.046439 1.298653 8.870163 23 C 9.185326 7.243982 7.167333 2.302057 7.769843 24 C 9.314503 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576082 2.457541 5.387463 26 C 11.821631 10.041728 9.746731 3.742253 4.826925 27 C 13.057449 11.341446 10.977520 4.877227 3.506010 28 C 13.241550 11.693431 11.178503 5.071668 2.591397 29 C 12.211899 10.805466 10.181052 4.217662 3.507820 30 C 10.884090 9.434178 8.843598 2.833517 4.829292 31 C 14.601729 13.098211 12.546181 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349035 14.522964 34 H 5.892775 4.291817 4.494395 4.141976 11.258967 35 H 7.542657 7.051196 6.639948 5.535661 11.013558 36 H 6.064796 4.910203 4.056506 2.556920 9.689387 37 H 10.036762 8.013095 8.054160 3.344691 7.737964 38 H 11.858783 9.955388 9.802852 4.102061 5.627721 39 H 13.965200 12.178868 11.884054 5.842888 3.486026 40 H 12.533825 11.280707 10.550652 4.846736 3.489227 41 H 10.109261 8.807035 8.109511 2.452355 5.647423 42 H 3.933102 3.308152 2.067124 4.951242 12.111554 43 H 4.152063 2.772485 2.082459 5.053933 12.336926 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744125 4.148323 2.689486 1.559411 0.000000 16 C 5.148381 5.061378 3.900197 2.590412 1.483027 17 C 5.898663 5.761685 4.990706 3.821323 2.454547 18 C 6.479622 5.908840 5.304312 4.364642 2.818376 19 C 5.932111 4.986518 4.493242 3.867051 2.425010 20 C 4.977456 3.930420 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063992 4.791331 4.901587 24 C 8.811844 8.385928 6.018478 4.834574 4.749232 25 C 10.215347 9.658321 7.290815 6.184999 5.984877 26 C 11.294860 10.883486 8.486353 7.339911 7.198799 27 C 12.588239 12.073652 9.681868 8.584746 8.372992 28 C 12.909457 12.179313 9.844649 8.843417 8.523544 29 C 11.984576 11.104856 8.841284 7.917965 7.532588 30 C 10.620213 9.802135 7.517165 6.550552 6.205248 31 C 14.306910 13.515010 11.200015 10.235881 9.880298 32 H 1.080490 3.134472 4.463574 4.897946 5.530126 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199255 5.469888 4.173251 2.767723 2.221494 35 H 7.546483 6.960234 6.336214 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004031 5.731559 5.879564 38 H 11.217585 11.002620 8.605255 7.405448 7.369561 39 H 13.435915 13.014545 10.605622 9.483109 9.308631 40 H 12.417397 11.380512 9.210923 8.390251 7.932121 41 H 9.948697 8.986660 6.786987 5.913932 5.502074 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062466 3.636593 2.647860 22 C 3.126235 4.172568 4.688770 4.610251 3.885673 23 C 4.788636 5.656906 6.389673 6.669604 6.161582 24 C 4.880496 5.632727 6.062406 6.221652 5.788345 25 C 6.132387 6.712376 6.954216 7.133685 6.846957 26 C 7.190496 7.746850 8.098765 8.398048 8.142837 27 C 8.396782 8.852470 9.070998 9.366403 9.200288 28 C 8.689658 9.057708 9.053317 9.246452 9.153793 29 C 7.843591 8.196800 8.050477 8.119680 8.027923 30 C 6.538111 6.990828 6.941450 6.986709 6.796208 31 C 10.051258 10.348489 10.260581 10.456180 10.431033 32 H 5.705338 6.392945 7.101162 6.700059 5.841420 33 H 5.500787 6.100537 5.994844 4.900416 3.901580 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377974 3.701234 2.720764 37 H 5.620434 6.437498 7.258120 7.640162 7.172857 38 H 7.230443 7.850468 8.385109 8.760538 8.453215 39 H 9.249895 9.700272 9.989729 10.349531 10.190832 40 H 8.343113 8.616448 8.292627 8.270739 8.245802 41 H 5.999329 6.438249 6.245318 6.145661 5.942059 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214710 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772374 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345758 7.349118 9.047509 9.483567 10.918472 33 H 5.014573 6.460586 8.787333 8.611694 9.788211 34 H 2.965311 3.098457 4.346628 4.736671 6.078030 35 H 4.883920 5.320163 6.782439 6.368730 7.078861 36 H 1.084839 2.122476 4.471961 3.900316 4.928371 37 H 4.931565 3.482486 1.079475 2.207551 2.944417 38 H 6.306710 4.853562 2.728100 2.737245 2.159625 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926519 6.141675 5.894731 4.628786 3.402145 41 H 4.449549 3.719958 4.035148 2.670400 2.141894 42 H 2.762175 4.151189 6.480613 6.206921 7.346850 43 H 3.051762 4.063336 6.029621 6.067311 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654238 12.787011 11.411514 33 H 11.074259 12.194206 12.177226 11.026480 9.779220 34 H 6.994335 8.272536 8.735472 8.028383 6.704119 35 H 8.162390 9.021031 8.932657 7.958538 6.975209 36 H 6.258304 7.315360 7.290570 6.190852 4.903170 37 H 2.915106 4.250975 5.292172 5.314295 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624786 9.730507 9.738342 8.632274 7.369017 43 H 8.453519 9.654809 9.879118 8.944894 7.635957 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464235 4.163290 0.000000 34 H 10.127827 5.620326 6.061165 0.000000 35 H 10.054846 8.139802 6.990135 4.186910 0.000000 36 H 8.604313 6.918887 4.896925 3.974028 5.129431 37 H 6.632310 9.730598 9.760257 5.052150 7.595456 38 H 4.580447 11.775508 11.294073 6.874616 8.503519 39 H 2.671845 14.059699 13.176098 9.046176 9.917178 40 H 2.673134 13.268593 11.201520 8.646667 8.143300 41 H 4.596565 10.791819 8.889490 6.311169 6.326640 42 H 11.039594 5.196828 2.577238 4.782187 6.219360 43 H 11.231962 4.791815 3.555709 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622478 2.247666 0.000000 39 H 8.319411 4.699714 2.453090 0.000000 40 H 6.500107 6.336042 4.949237 4.294403 0.000000 41 H 4.083785 4.785583 4.287525 4.948721 2.478522 42 H 2.503742 7.484758 8.874985 10.707061 8.879357 43 H 3.185547 6.905727 8.517460 10.538117 9.360371 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982880 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186519 0.0636855 0.0615307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3990154811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11105.chk" B after Tr= 0.000022 -0.000017 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2242 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1174 221. Error on total polarization charges = 0.00616 SCF Done: E(RCAM-B3LYP) = -1754.11062386 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000875 0.000000092 -0.000000261 2 9 0.000000362 0.000001488 -0.000000262 3 9 0.000000910 -0.000000316 0.000000413 4 8 -0.000000492 -0.000000169 -0.000000165 5 1 -0.000000503 -0.000000070 -0.000000034 6 7 0.000000463 -0.000000388 0.000000407 7 7 -0.000000222 -0.000000487 0.000000043 8 7 0.000000250 -0.000000392 0.000000141 9 7 -0.000000161 -0.000000083 0.000000068 10 7 -0.000000118 -0.000000027 -0.000000122 11 6 -0.000000012 -0.000000385 0.000000035 12 6 0.000000529 -0.000000710 0.000000274 13 6 0.000000107 -0.000000730 0.000000204 14 6 -0.000000089 -0.000000309 -0.000000023 15 6 0.000000366 0.000000299 -0.000000041 16 6 0.000000247 0.000000621 -0.000000055 17 6 0.000000455 0.000000906 -0.000000098 18 6 0.000001045 0.000000982 0.000000043 19 6 0.000001428 0.000000455 0.000000224 20 6 0.000000776 0.000000138 0.000000197 21 6 0.000000032 -0.000000220 0.000000121 22 6 -0.000000197 -0.000000117 -0.000000069 23 6 -0.000000875 0.000000243 -0.000000329 24 6 -0.000000530 -0.000000020 -0.000000145 25 6 -0.000000413 0.000000024 -0.000000157 26 6 -0.000000746 0.000000179 -0.000000346 27 6 -0.000000727 0.000000019 -0.000000274 28 6 -0.000000268 -0.000000039 -0.000000163 29 6 0.000000141 -0.000000012 -0.000000067 30 6 -0.000000004 -0.000000162 -0.000000023 31 6 -0.000000279 0.000000165 0.000000265 32 1 -0.000000195 -0.000000157 -0.000000022 33 1 0.000000822 -0.000000913 0.000000464 34 1 -0.000000196 0.000000697 -0.000000237 35 1 0.000001126 0.000001250 0.000000078 36 1 0.000000303 -0.000000474 0.000000218 37 1 -0.000001231 0.000000347 -0.000000465 38 1 -0.000001115 0.000000289 -0.000000388 39 1 -0.000000982 0.000000261 -0.000000321 40 1 0.000000391 -0.000000179 0.000000193 41 1 0.000000245 -0.000000194 0.000000128 42 1 0.000000422 -0.000000870 0.000000344 43 1 -0.000000191 -0.000001028 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000051 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities 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= 8.64D-12 DEPred=-2.00D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00128 0.00276 0.00374 0.00726 0.01061 Eigenvalues --- 0.01326 0.01557 0.01599 0.01632 0.01825 Eigenvalues --- 0.01909 0.01951 0.02021 0.02102 0.02120 Eigenvalues --- 0.02134 0.02171 0.02184 0.02215 0.02222 Eigenvalues --- 0.02234 0.02249 0.02299 0.02381 0.02412 Eigenvalues --- 0.02527 0.02558 0.02607 0.02650 0.02838 Eigenvalues --- 0.03086 0.03794 0.04591 0.05015 0.05730 Eigenvalues --- 0.05835 0.05900 0.06648 0.06778 0.07521 Eigenvalues --- 0.08411 0.08821 0.09270 0.10534 0.12268 Eigenvalues --- 0.13086 0.14691 0.15754 0.15852 0.15993 Eigenvalues --- 0.16001 0.16006 0.16010 0.16046 0.16132 Eigenvalues --- 0.16806 0.17826 0.18858 0.19892 0.21031 Eigenvalues --- 0.21988 0.22501 0.22855 0.22954 0.23859 Eigenvalues --- 0.23912 0.24372 0.24407 0.24570 0.25000 Eigenvalues --- 0.25202 0.25902 0.26165 0.27108 0.28134 Eigenvalues --- 0.29038 0.29805 0.30991 0.31896 0.32567 Eigenvalues --- 0.33208 0.34169 0.34383 0.35045 0.35104 Eigenvalues --- 0.35307 0.35378 0.35417 0.35460 0.35482 Eigenvalues --- 0.35517 0.35624 0.35709 0.35768 0.35918 Eigenvalues --- 0.36020 0.36438 0.36659 0.41102 0.41814 Eigenvalues --- 0.42744 0.43143 0.44419 0.46103 0.46433 Eigenvalues --- 0.46860 0.48190 0.48561 0.49486 0.49958 Eigenvalues --- 0.50423 0.51655 0.51915 0.52668 0.53908 Eigenvalues --- 0.54754 0.56284 0.57800 0.59112 0.60661 Eigenvalues --- 0.64850 0.67525 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.93121576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48513 0.51487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 0.00000 0.00000 0.00000 0.00000 3.29619 R2 3.24232 -0.00000 -0.00000 -0.00000 -0.00000 3.24232 R3 2.53753 0.00000 0.00000 -0.00000 -0.00000 2.53753 R4 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R5 1.85443 -0.00000 -0.00000 -0.00000 -0.00000 1.85443 R6 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R7 2.55672 0.00000 0.00000 0.00000 0.00000 2.55672 R8 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49363 R9 2.56076 0.00000 -0.00000 0.00000 0.00000 2.56076 R10 2.49338 0.00000 -0.00000 -0.00000 -0.00000 2.49338 R11 2.53410 -0.00000 -0.00000 0.00000 0.00000 2.53410 R12 2.74611 0.00000 0.00000 -0.00000 -0.00000 2.74611 R13 2.45410 0.00000 0.00000 0.00000 0.00000 2.45410 R14 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60262 R15 2.18669 -0.00000 -0.00000 0.00000 0.00000 2.18669 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R20 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R21 2.94686 -0.00000 0.00000 0.00000 0.00000 2.94686 R22 2.77950 0.00000 -0.00000 -0.00000 -0.00000 2.77950 R23 2.80251 -0.00000 -0.00000 -0.00000 -0.00000 2.80251 R24 2.78348 -0.00000 0.00000 -0.00000 -0.00000 2.78348 R25 2.97955 0.00000 0.00000 0.00000 0.00000 2.97955 R26 2.53900 0.00000 -0.00000 0.00000 0.00000 2.53900 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74110 0.00000 -0.00000 -0.00000 -0.00000 2.74110 R29 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R30 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R31 2.51067 -0.00000 0.00000 0.00000 0.00000 2.51067 R32 2.79128 0.00000 0.00000 -0.00000 -0.00000 2.79128 R33 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R34 2.57959 -0.00000 -0.00000 -0.00000 -0.00000 2.57959 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78648 -0.00000 -0.00000 -0.00000 -0.00000 2.78648 R37 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64370 R38 2.64226 -0.00000 -0.00000 0.00000 0.00000 2.64226 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04829 -0.00000 0.00000 -0.00000 -0.00000 2.04829 R41 2.64200 0.00000 -0.00000 0.00000 0.00000 2.64200 R42 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04809 R43 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64015 R44 2.71034 0.00000 -0.00000 0.00000 0.00000 2.71034 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04830 0.00000 -0.00000 0.00000 0.00000 2.04830 R47 2.04583 -0.00000 0.00000 -0.00000 0.00000 2.04583 A1 1.55233 -0.00000 0.00000 -0.00000 -0.00000 1.55233 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 1.79637 0.00000 -0.00000 0.00000 0.00000 1.79637 A4 1.79507 -0.00000 -0.00000 -0.00000 -0.00000 1.79507 A5 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A6 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A7 2.28222 -0.00000 -0.00000 0.00000 0.00000 2.28222 A8 1.95568 -0.00000 0.00000 -0.00000 -0.00000 1.95568 A9 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A10 2.15810 0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12564 0.00000 0.00000 -0.00000 0.00000 2.12564 A12 1.92723 0.00000 -0.00000 0.00000 0.00000 1.92723 A13 2.21091 0.00000 -0.00000 0.00000 0.00000 2.21091 A14 2.14503 -0.00000 0.00000 -0.00000 -0.00000 2.14503 A15 1.93293 0.00000 0.00000 -0.00000 -0.00000 1.93293 A16 1.88757 -0.00000 -0.00000 0.00000 0.00000 1.88757 A17 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A18 1.95830 -0.00000 -0.00000 0.00000 0.00000 1.95830 A19 1.87544 -0.00000 0.00000 -0.00000 -0.00000 1.87544 A20 1.90800 0.00000 -0.00000 0.00000 0.00000 1.90800 A21 1.96972 -0.00000 0.00000 -0.00000 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3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01114 -0.00000 -0.00000 0.00000 -0.00000 0.01114 D2 3.12906 -0.00000 -0.00000 0.00000 0.00000 3.12906 D3 -0.01002 0.00000 0.00000 -0.00000 0.00000 -0.01002 D4 3.13641 -0.00000 -0.00000 -0.00000 -0.00000 3.13640 D5 -0.80465 0.00000 -0.00000 0.00000 0.00000 -0.80464 D6 1.75174 -0.00000 -0.00000 0.00000 0.00000 1.75174 D7 2.97320 0.00000 -0.00000 0.00000 0.00000 2.97321 D8 -0.00864 0.00000 -0.00000 0.00000 0.00000 -0.00864 D9 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D10 0.00882 -0.00000 -0.00000 0.00000 -0.00000 0.00882 D11 -3.12600 -0.00000 0.00000 0.00000 0.00000 -3.12600 D12 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D13 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D14 0.00484 0.00000 0.00000 -0.00000 -0.00000 0.00484 D15 -3.13732 0.00000 0.00000 -0.00000 0.00000 -3.13732 D16 -0.00652 0.00000 0.00000 -0.00000 0.00000 -0.00652 D17 3.12860 0.00000 -0.00000 -0.00000 -0.00000 3.12860 D18 -3.13034 0.00000 -0.00000 0.00000 0.00000 -3.13034 D19 0.00478 0.00000 -0.00000 0.00000 0.00000 0.00478 D20 -0.88340 0.00000 0.00000 -0.00001 -0.00001 -0.88340 D21 -3.03587 0.00000 0.00000 -0.00001 -0.00001 -3.03588 D22 1.17543 -0.00000 0.00000 -0.00001 -0.00001 1.17542 D23 2.23882 0.00000 0.00000 -0.00001 -0.00001 2.23882 D24 0.08635 0.00000 0.00000 -0.00001 -0.00001 0.08634 D25 -1.98554 -0.00000 0.00000 -0.00001 -0.00001 -1.98554 D26 -0.00899 0.00000 0.00000 -0.00000 0.00000 -0.00899 D27 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D28 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D29 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D30 1.14163 0.00000 0.00000 -0.00000 0.00000 1.14163 D31 -1.37021 0.00000 0.00000 0.00000 0.00000 -1.37021 D32 -2.67792 0.00000 0.00000 -0.00000 0.00000 -2.67792 D33 -3.03045 0.00000 0.00000 -0.00000 0.00000 -3.03045 D34 0.74090 -0.00000 0.00000 0.00000 0.00000 0.74090 D35 -0.56681 0.00000 0.00000 0.00000 0.00000 -0.56681 D36 -0.93269 0.00000 0.00000 -0.00000 0.00000 -0.93269 D37 2.83866 -0.00000 0.00000 0.00000 0.00000 2.83866 D38 1.53095 0.00000 0.00000 0.00000 0.00000 1.53095 D39 -0.04601 0.00000 -0.00000 0.00000 0.00000 -0.04601 D40 -2.56653 -0.00000 -0.00000 -0.00000 -0.00000 -2.56653 D41 2.45216 0.00000 -0.00000 -0.00000 -0.00000 2.45216 D42 -0.06836 -0.00000 -0.00000 -0.00000 -0.00000 -0.06836 D43 0.09748 0.00000 -0.00000 0.00000 0.00000 0.09748 D44 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 D45 -2.35406 0.00000 -0.00000 0.00000 0.00000 -2.35406 D46 0.21376 0.00000 0.00000 0.00000 0.00000 0.21376 D47 -2.87428 0.00000 0.00000 0.00000 0.00000 -2.87428 D48 0.28074 0.00000 -0.00000 0.00000 0.00000 0.28074 D49 -0.28243 0.00000 0.00000 0.00000 0.00000 -0.28243 D50 2.87260 0.00000 -0.00000 0.00000 0.00000 2.87260 D51 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 D52 -0.83836 0.00000 -0.00000 0.00000 0.00000 -0.83836 D53 0.07591 0.00000 -0.00000 -0.00000 -0.00000 0.07591 D54 3.06431 0.00000 -0.00000 -0.00000 -0.00000 3.06431 D55 -2.47416 0.00000 -0.00000 -0.00000 -0.00000 -2.47416 D56 0.51423 0.00000 -0.00000 -0.00000 -0.00000 0.51423 D57 1.24419 0.00000 -0.00000 -0.00000 -0.00000 1.24419 D58 -2.05060 0.00000 -0.00000 -0.00000 -0.00000 -2.05061 D59 -0.20026 0.00000 -0.00000 0.00000 0.00000 -0.20026 D60 -2.55734 0.00000 -0.00000 0.00000 0.00000 -2.55734 D61 2.31883 0.00000 0.00000 0.00000 0.00000 2.31883 D62 -0.03825 0.00000 0.00000 0.00000 0.00000 -0.03825 D63 3.13659 0.00000 -0.00000 0.00000 0.00000 3.13659 D64 -0.20054 0.00000 -0.00000 -0.00000 -0.00000 -0.20054 D65 -0.01858 0.00000 0.00000 -0.00000 -0.00000 -0.01858 D66 2.92748 0.00000 0.00000 -0.00000 -0.00000 2.92748 D67 -2.83400 -0.00000 0.00000 -0.00000 -0.00000 -2.83400 D68 0.50404 0.00000 0.00000 -0.00000 -0.00000 0.50404 D69 0.49899 -0.00000 0.00000 -0.00000 -0.00000 0.49899 D70 -2.44616 -0.00000 0.00000 -0.00000 -0.00000 -2.44616 D71 -0.27167 -0.00000 -0.00000 -0.00000 -0.00000 -0.27167 D72 2.65941 -0.00000 -0.00000 0.00000 0.00000 2.65941 D73 2.73689 0.00000 0.00000 0.00000 0.00000 2.73689 D74 -0.24565 0.00000 0.00000 0.00000 0.00000 -0.24565 D75 -0.11762 0.00000 0.00000 -0.00000 -0.00000 -0.11762 D76 2.99894 0.00000 0.00000 0.00000 0.00000 2.99894 D77 1.21630 0.00000 0.00000 -0.00000 0.00000 1.21630 D78 -1.95032 0.00000 0.00000 0.00000 0.00000 -1.95032 D79 -2.71104 0.00000 0.00000 -0.00000 -0.00000 -2.71104 D80 0.40552 0.00000 0.00000 0.00000 0.00000 0.40552 D81 0.00743 -0.00000 0.00000 -0.00000 0.00000 0.00743 D82 -3.13546 -0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13951 D84 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D85 -3.11000 0.00000 0.00002 -0.00000 0.00002 -3.10998 D86 0.03171 0.00000 0.00002 0.00000 0.00002 0.03173 D87 0.03294 0.00000 0.00002 0.00000 0.00002 0.03296 D88 -3.10853 0.00000 0.00002 0.00000 0.00002 -3.10851 D89 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D90 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D91 0.00132 -0.00000 0.00000 -0.00000 0.00000 0.00132 D92 -3.13817 0.00000 0.00000 -0.00000 0.00000 -3.13817 D93 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D95 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D96 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D97 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D98 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D99 3.13859 0.00000 -0.00000 0.00000 -0.00000 3.13859 D100 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D101 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D102 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D103 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D104 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D105 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14128 D108 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D112 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.042258D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7443 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7158 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3547 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9813 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3801 -DE/DX = 0.0 ! ! R7 R(6,11) 1.353 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3196 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3551 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3194 -DE/DX = 0.0 ! ! R11 R(8,12) 1.341 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4532 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2987 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3772 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5161 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0856 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0931 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5594 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4708 -DE/DX = 0.0 ! ! R23 R(15,16) 1.483 -DE/DX = 0.0 ! ! R24 R(15,20) 1.473 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5767 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3436 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4505 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3438 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3286 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4771 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4745 -DE/DX = 0.0 ! ! R37 R(25,26) 1.399 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3982 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3834 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3981 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3971 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4343 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0826 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.942 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2016 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9244 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8498 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2413 -DE/DX = 0.0 ! ! A6 A(7,8,13) 119.9898 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.7614 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0519 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5599 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6499 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7903 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.422 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.6759 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9009 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7484 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1499 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9158 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2021 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4547 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3201 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.8565 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.2293 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7827 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9587 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.67 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.712 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.1807 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.2234 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.3317 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4731 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.46 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2337 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3017 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9004 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7922 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.3715 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.7021 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4467 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.7812 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3037 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9293 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.6505 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.8139 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.3676 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.2896 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.361 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.7715 -DE/DX = 0.0 ! ! A48 A(22,21,36) 110.957 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9816 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8111 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1936 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8543 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3959 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7492 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1656 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.989 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.8453 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.564 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6275 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8085 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8488 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3406 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8105 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.8238 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3321 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8441 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.8515 -DE/DX = 0.0 ! ! A68 A(27,28,31) 120.0081 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.1404 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.8647 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8184 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3169 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8028 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.8465 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.3507 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9643 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0252 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6384 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.2819 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5743 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7027 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.1026 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 100.3674 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 170.3522 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4948 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5385 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.5052 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.1068 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0575 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.167 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2771 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7554 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3738 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.2556 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3555 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.2739 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.6152 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.943 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.3467 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.2747 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 4.947 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.7633 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.5153 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.2426 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0565 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8756 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.4105 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -78.507 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -153.4333 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.6322 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 42.4503 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -32.476 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.439 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 162.6435 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 87.7172 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6362 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -147.0515 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4987 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9166 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.5849 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.7105 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -134.8779 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.2476 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.6843 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.0852 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.1818 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.5877 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.1962 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.0343 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.3495 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.5718 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.7589 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.4634 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.2866 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.4911 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.4741 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5245 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.8591 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.1914 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.7132 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.49 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0645 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.7322 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3764 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 28.8793 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.5898 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -140.1545 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.5658 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.3731 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.8122 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.0746 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.7393 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.8268 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.689 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.7449 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -155.3312 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.2348 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4255 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6487 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.8809 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.0449 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -178.1887 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 1.8179 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 1.8886 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -178.1047 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.918 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.2028 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0754 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.8038 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9456 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0273 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.048 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9792 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0531 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.989 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.8279 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.1079 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0026 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9549 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9387 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.0187 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0244 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9947 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9818 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0479 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0013 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9712 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9714 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683743 5.295342 7.292378 2 9 0 -1.137252 7.903371 3.757358 3 9 0 3.818493 9.714427 3.897130 4 8 0 3.133835 5.686781 4.876750 5 1 0 3.390410 5.429202 3.965260 6 7 0 5.357708 7.367951 0.980740 7 7 0 4.538644 5.974589 2.543773 8 7 0 5.011173 7.105321 3.122086 9 7 0 2.005103 7.550177 8.468286 10 7 0 -0.404210 9.354718 15.459105 11 6 0 4.766584 6.183692 1.261103 12 6 0 5.489176 7.921396 2.171409 13 6 0 4.924871 7.275062 4.562736 14 6 0 3.516366 7.001167 5.052421 15 6 0 2.372914 8.051396 4.906477 16 6 0 1.033190 7.531647 4.539917 17 6 0 0.076994 8.365211 4.097113 18 6 0 0.271899 9.797797 4.214331 19 6 0 1.548626 10.216250 4.189100 20 6 0 2.585812 9.405071 4.366264 21 6 0 3.014547 7.630040 6.283714 22 6 0 2.263961 6.939199 7.351954 23 6 0 1.049615 5.495459 8.874049 24 6 0 1.314161 6.747653 9.348830 25 6 0 0.937956 7.291310 10.666852 26 6 0 0.268781 6.511960 11.616579 27 6 0 -0.078638 7.037668 12.848092 28 6 0 0.241572 8.363918 13.153326 29 6 0 0.910666 9.151779 12.213383 30 6 0 1.253288 8.616150 10.983697 31 6 0 -0.115883 8.912709 14.429309 32 1 0 4.496721 5.456344 0.509041 33 1 0 5.909674 8.891993 2.388633 34 1 0 0.829894 6.474787 4.644887 35 1 0 -0.578188 10.415089 4.498093 36 1 0 3.615510 8.436245 6.690840 37 1 0 0.527447 4.685070 9.359721 38 1 0 0.015007 5.481030 11.398312 39 1 0 -0.596806 6.426294 13.577718 40 1 0 1.158581 10.179962 12.450557 41 1 0 1.771429 9.219705 10.249331 42 1 0 5.255240 8.280315 4.805185 43 1 0 5.586388 6.550750 5.045161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220746 0.000000 3 F 5.967678 5.278151 0.000000 4 O 2.844512 4.940495 4.201232 0.000000 5 H 3.741704 5.163764 4.307093 0.981322 0.000000 6 N 7.591475 7.083840 4.047278 4.790703 4.066493 7 N 5.582211 6.116272 4.041853 2.738449 1.906964 8 N 5.633751 6.232463 2.971635 2.935217 2.479353 9 N 2.563262 5.673798 5.372879 4.200644 5.166707 10 N 9.355935 11.814172 12.314215 11.745543 12.724673 11 C 6.831497 6.636555 4.507061 3.998211 3.126591 12 C 6.899406 6.813597 2.997374 4.226110 3.719375 13 C 4.677087 6.147580 2.760001 2.414343 2.473610 14 C 3.359427 4.913992 2.964416 1.380145 1.915426 15 C 3.709894 3.696438 2.423665 2.484208 2.965989 16 C 3.605596 2.336963 3.596613 2.815972 3.210451 17 C 4.713328 1.342805 3.982360 4.138369 4.429025 18 C 5.633806 2.404866 3.561727 5.052715 5.373246 19 C 5.819272 3.570679 2.342941 4.847869 5.134014 20 C 5.125011 4.060428 1.354729 3.792968 4.076238 21 C 2.870410 4.867712 3.269065 2.402090 3.218726 22 C 1.744267 5.041726 4.696197 2.907209 3.875393 23 C 1.715764 6.063081 7.087743 4.512092 5.438742 24 C 2.544561 6.213668 6.692867 4.943295 5.918780 25 C 3.990885 7.240318 7.745846 6.397005 7.375182 26 C 4.709670 8.104338 9.079986 7.369854 8.334244 27 C 6.083391 9.193016 10.122865 8.699837 9.670893 28 C 6.771021 9.507758 10.014759 9.167004 10.146344 29 C 6.299686 8.789587 8.827916 8.412780 9.382870 30 C 4.983863 7.644783 7.616162 7.029400 7.998899 31 C 8.201206 10.768124 11.271596 10.593331 11.572607 32 H 7.345232 6.948464 5.483649 4.581206 3.629065 33 H 7.405478 7.246375 2.706473 4.916237 4.563262 34 H 3.021483 2.588092 4.470585 2.445988 2.848049 35 H 6.255890 2.677680 4.492537 6.023237 6.394744 36 H 3.736154 5.610528 3.078924 3.329037 4.064698 37 H 2.446090 6.671967 8.121903 5.281449 6.152276 38 H 4.435973 8.098124 9.415726 7.231887 8.163718 39 H 6.781258 9.945517 11.136448 9.495862 10.454255 40 H 7.123350 9.274989 8.969558 9.025124 9.977527 41 H 4.914456 7.234561 6.692210 6.572848 7.515222 42 H 5.277479 6.488758 2.223844 3.351403 3.508834 43 H 4.675112 6.978205 3.801615 2.605729 2.691909 6 7 8 9 10 6 N 0.000000 7 N 2.248421 0.000000 8 N 2.185046 1.355096 0.000000 9 N 8.205882 6.633337 6.149488 0.000000 10 N 15.708915 14.235971 13.659729 7.611355 0.000000 11 C 1.352960 1.319441 2.091048 7.838147 15.439423 12 C 1.319575 2.198232 1.340989 7.206055 14.606481 13 C 3.609248 2.432409 1.453180 4.884061 12.306703 14 C 4.483710 2.896934 2.443663 3.775375 11.367023 15 C 4.978705 3.819147 3.322577 3.615658 10.989496 16 C 5.603212 4.324028 4.244567 4.046856 11.163261 17 C 6.212266 5.294738 5.184990 4.846549 11.415146 18 C 6.498131 5.967645 5.559060 5.113895 11.273792 19 C 5.737202 5.444170 4.775524 5.062386 11.470346 20 C 4.826493 4.347784 3.566399 4.539211 11.488860 21 C 5.803502 4.364694 3.775942 2.407843 9.942345 22 C 7.095594 5.405853 5.046439 1.298653 8.870163 23 C 9.185326 7.243982 7.167333 2.302057 7.769843 24 C 9.314503 7.569922 7.250391 1.377245 6.861855 25 C 10.647105 8.982378 8.576082 2.457541 5.387463 26 C 11.821631 10.041728 9.746731 3.742253 4.826925 27 C 13.057449 11.341446 10.977520 4.877227 3.506010 28 C 13.241550 11.693431 11.178503 5.071668 2.591397 29 C 12.211899 10.805466 10.181052 4.217662 3.507820 30 C 10.884090 9.434178 8.843598 2.833517 4.829292 31 C 14.601729 13.098211 12.546181 6.472161 1.157145 32 H 2.148962 2.100112 3.132378 8.598946 16.208667 33 H 2.146982 3.227234 2.130130 7.349035 14.522964 34 H 5.892775 4.291817 4.494395 4.141976 11.258967 35 H 7.542657 7.051196 6.639948 5.535661 11.013558 36 H 6.064796 4.910203 4.056506 2.556920 9.689387 37 H 10.036762 8.013095 8.054160 3.344691 7.737964 38 H 11.858783 9.955388 9.802852 4.102061 5.627721 39 H 13.965200 12.178868 11.884054 5.842888 3.486026 40 H 12.533825 11.280707 10.550652 4.846736 3.489227 41 H 10.109261 8.807035 8.109511 2.452355 5.647423 42 H 3.933102 3.308152 2.067124 4.951242 12.111554 43 H 4.152063 2.772485 2.082459 5.053933 12.336926 11 12 13 14 15 11 C 0.000000 12 C 2.090553 0.000000 13 C 3.480937 2.540597 0.000000 14 C 4.074973 3.610960 1.516145 0.000000 15 C 4.744125 4.148323 2.689486 1.559411 0.000000 16 C 5.148381 5.061378 3.900197 2.590412 1.483027 17 C 5.898663 5.761685 4.990706 3.821323 2.454547 18 C 6.479622 5.908840 5.304312 4.364642 2.818376 19 C 5.932111 4.986518 4.493242 3.867051 2.425010 20 C 4.977456 3.930420 3.169659 2.667489 1.472953 21 C 5.512548 4.808298 2.595595 1.470846 1.576710 22 C 6.628150 6.181000 3.869493 2.619200 2.688719 23 C 8.499792 8.397633 6.063992 4.791331 4.901587 24 C 8.811844 8.385928 6.018478 4.834574 4.749232 25 C 10.215347 9.658321 7.290815 6.184999 5.984877 26 C 11.294860 10.883486 8.486353 7.339911 7.198799 27 C 12.588239 12.073652 9.681868 8.584746 8.372992 28 C 12.909457 12.179313 9.844649 8.843417 8.523544 29 C 11.984576 11.104856 8.841284 7.917965 7.532588 30 C 10.620213 9.802135 7.517165 6.550552 6.205248 31 C 14.306910 13.515010 11.200015 10.235881 9.880298 32 H 1.080490 3.134472 4.463574 4.897946 5.530126 33 H 3.148471 1.079844 2.882885 4.049557 4.422082 34 H 5.199255 5.469888 4.173251 2.767723 2.221494 35 H 7.546483 6.960234 6.336214 5.359805 3.803002 36 H 5.990076 4.919446 2.755286 2.180298 2.208190 37 H 9.263032 9.314740 7.004031 5.731559 5.879564 38 H 11.217585 11.002620 8.605255 7.405448 7.369561 39 H 13.435915 13.014545 10.605622 9.483109 9.308631 40 H 12.417397 11.380512 9.210923 8.390251 7.932121 41 H 9.948697 8.986660 6.786987 5.913932 5.502074 42 H 4.146701 2.668394 1.085569 2.172793 2.893176 43 H 3.889204 3.185368 1.093144 2.118471 3.549307 16 17 18 19 20 16 C 0.000000 17 C 1.343583 0.000000 18 C 2.412676 1.450527 0.000000 19 C 2.756055 2.366538 1.343789 0.000000 20 C 2.439367 2.729087 2.351916 1.328591 0.000000 21 C 2.641266 3.735092 4.062466 3.636593 2.647860 22 C 3.126235 4.172568 4.688770 4.610251 3.885673 23 C 4.788636 5.656906 6.389673 6.669604 6.161582 24 C 4.880496 5.632727 6.062406 6.221652 5.788345 25 C 6.132387 6.712376 6.954216 7.133685 6.846957 26 C 7.190496 7.746850 8.098765 8.398048 8.142837 27 C 8.396782 8.852470 9.070998 9.366403 9.200288 28 C 8.689658 9.057708 9.053317 9.246452 9.153793 29 C 7.843591 8.196800 8.050477 8.119680 8.027923 30 C 6.538111 6.990828 6.941450 6.986709 6.796208 31 C 10.051258 10.348489 10.260581 10.456180 10.431033 32 H 5.705338 6.392945 7.101162 6.700059 5.841420 33 H 5.500787 6.100537 5.994844 4.900416 3.901580 34 H 1.081341 2.107277 3.396929 3.837037 3.427453 35 H 3.303411 2.189074 1.088218 2.158321 3.323914 36 H 3.480395 4.387888 4.377974 3.701234 2.720764 37 H 5.620434 6.437498 7.258120 7.640162 7.172857 38 H 7.230443 7.850468 8.385109 8.760538 8.453215 39 H 9.249895 9.700272 9.989729 10.349531 10.190832 40 H 8.343113 8.616448 8.292627 8.270739 8.245802 41 H 5.999329 6.438249 6.245318 6.145661 5.942059 42 H 4.296112 5.227122 5.242666 4.226866 2.929774 43 H 4.684980 5.877455 6.283102 5.520167 4.196606 21 22 23 24 25 21 C 0.000000 22 C 1.477083 0.000000 23 C 3.889373 2.424004 0.000000 24 C 3.614534 2.219533 1.365061 0.000000 25 C 4.861981 3.587593 2.540018 1.474542 0.000000 26 C 6.101539 4.727611 3.027284 2.508198 1.398986 27 C 7.280779 5.975366 4.409579 3.777411 2.419836 28 C 7.444429 6.306806 5.214710 4.270474 2.796067 29 C 6.473250 5.510028 4.953699 3.761422 2.419473 30 C 5.115103 4.125916 3.772374 2.483501 1.398222 31 C 8.820178 7.723171 6.625474 5.704714 4.230319 32 H 6.345758 7.349118 9.047509 9.483567 10.918472 33 H 5.014573 6.460586 8.787333 8.611694 9.788211 34 H 2.965311 3.098457 4.346628 4.736671 6.078030 35 H 4.883920 5.320163 6.782439 6.368730 7.078861 36 H 1.084839 2.122476 4.471961 3.900316 4.928371 37 H 4.931565 3.482486 1.079475 2.207551 2.944417 38 H 6.306710 4.853562 2.728100 2.737245 2.159625 39 H 8.227598 6.870750 5.069681 4.651727 3.402483 40 H 6.926519 6.141675 5.894731 4.628786 3.402145 41 H 4.449549 3.719958 4.035148 2.670400 2.141894 42 H 2.762175 4.151189 6.480613 6.206921 7.346850 43 H 3.051762 4.063336 6.029621 6.067311 7.332105 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406674 1.398085 0.000000 29 C 2.781517 2.418892 1.397106 0.000000 30 C 2.407781 2.782373 2.407172 1.384347 0.000000 31 C 3.717932 2.453042 1.434252 2.453831 3.719519 32 H 11.931773 13.254685 13.654238 12.787011 11.411514 33 H 11.074259 12.194206 12.177226 11.026480 9.779220 34 H 6.994335 8.272536 8.735472 8.028383 6.704119 35 H 8.162390 9.021031 8.932657 7.958538 6.975209 36 H 6.258304 7.315360 7.290570 6.190852 4.903170 37 H 2.915106 4.250975 5.292172 5.314295 4.314803 38 H 1.083909 2.129262 3.382669 3.865352 3.396207 39 H 2.145378 1.083804 2.153456 3.400316 3.866169 40 H 3.865424 3.400405 2.152395 1.083916 2.146196 41 H 3.385144 3.864918 3.392053 2.145467 1.082609 42 H 8.624786 9.730507 9.738342 8.632274 7.369017 43 H 8.453519 9.654809 9.879118 8.944894 7.635957 31 32 33 34 35 31 C 0.000000 32 H 15.066401 0.000000 33 H 13.464235 4.163290 0.000000 34 H 10.127827 5.620326 6.061165 0.000000 35 H 10.054846 8.139802 6.990135 4.186910 0.000000 36 H 8.604313 6.918887 4.896925 3.974028 5.129431 37 H 6.632310 9.730598 9.760257 5.052150 7.595456 38 H 4.580447 11.775508 11.294073 6.874616 8.503519 39 H 2.671845 14.059699 13.176098 9.046176 9.917178 40 H 2.673134 13.268593 11.201520 8.646667 8.143300 41 H 4.596565 10.791819 8.889490 6.311169 6.326640 42 H 11.039594 5.196828 2.577238 4.782187 6.219360 43 H 11.231962 4.791815 3.555709 4.773910 7.296190 36 37 38 39 40 36 H 0.000000 37 H 5.543498 0.000000 38 H 6.622478 2.247666 0.000000 39 H 8.319411 4.699714 2.453090 0.000000 40 H 6.500107 6.336042 4.949237 4.294403 0.000000 41 H 4.083785 4.785583 4.287525 4.948721 2.478522 42 H 2.503742 7.484758 8.874985 10.707061 8.879357 43 H 3.185547 6.905727 8.517460 10.538117 9.360371 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982880 1.777257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186519 0.0636855 0.0615307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00321 -24.80059 -24.78771 -19.25354 -14.51808 Alpha occ. eigenvalues -- -14.45628 -14.42281 -14.41347 -14.41247 -10.37535 Alpha occ. eigenvalues -- -10.37013 -10.35945 -10.35135 -10.34590 -10.33742 Alpha occ. eigenvalues -- -10.32728 -10.32415 -10.32021 -10.31419 -10.31129 Alpha occ. eigenvalues -- -10.30834 -10.30442 -10.30178 -10.29740 -10.29066 Alpha occ. eigenvalues -- -10.28922 -10.28819 -10.28375 -10.27821 -10.25521 Alpha occ. eigenvalues -- -8.06475 -6.02974 -6.02571 -6.02280 -1.31636 Alpha occ. eigenvalues -- -1.30756 -1.18990 -1.15276 -1.07014 -1.00850 Alpha occ. eigenvalues -- -0.99499 -0.99372 -0.96515 -0.94743 -0.93444 Alpha occ. eigenvalues -- -0.89747 -0.89053 -0.85024 -0.84809 -0.84034 Alpha occ. eigenvalues -- -0.83371 -0.80242 -0.74252 -0.72808 -0.72357 Alpha occ. eigenvalues -- -0.70531 -0.70226 -0.69757 -0.68798 -0.65929 Alpha occ. eigenvalues -- -0.64555 -0.63688 -0.63545 -0.62510 -0.61420 Alpha occ. eigenvalues -- -0.60979 -0.59319 -0.58539 -0.56976 -0.56526 Alpha occ. eigenvalues -- -0.55718 -0.54769 -0.54216 -0.53912 -0.53513 Alpha occ. eigenvalues -- -0.52562 -0.51808 -0.51295 -0.50906 -0.50832 Alpha occ. eigenvalues -- -0.50594 -0.49551 -0.48667 -0.47786 -0.47584 Alpha occ. eigenvalues -- -0.47282 -0.45735 -0.44945 -0.44705 -0.43961 Alpha occ. eigenvalues -- -0.43819 -0.43182 -0.42501 -0.41874 -0.39892 Alpha occ. eigenvalues -- -0.39854 -0.39101 -0.36846 -0.36216 -0.35893 Alpha occ. eigenvalues -- -0.35525 -0.34791 -0.34464 -0.33543 -0.32835 Alpha occ. eigenvalues -- -0.30933 -0.28807 -0.27252 Alpha virt. eigenvalues -- -0.05584 -0.02154 0.01236 0.03212 0.04010 Alpha virt. eigenvalues -- 0.06030 0.07369 0.08895 0.09132 0.09289 Alpha virt. eigenvalues -- 0.10673 0.12226 0.13193 0.14958 0.15519 Alpha virt. eigenvalues -- 0.16158 0.16530 0.17308 0.17674 0.18298 Alpha virt. eigenvalues -- 0.18425 0.19412 0.19697 0.20474 0.20999 Alpha virt. eigenvalues -- 0.21540 0.22496 0.22995 0.24269 0.24409 Alpha virt. eigenvalues -- 0.24798 0.25339 0.25800 0.26519 0.28403 Alpha virt. eigenvalues -- 0.28473 0.29477 0.29882 0.30499 0.30966 Alpha virt. eigenvalues -- 0.32378 0.33318 0.34713 0.35329 0.35795 Alpha virt. eigenvalues -- 0.37326 0.37814 0.38299 0.39955 0.40534 Alpha virt. eigenvalues -- 0.41280 0.42117 0.43210 0.44776 0.45539 Alpha virt. eigenvalues -- 0.46248 0.47593 0.48647 0.50603 0.51931 Alpha virt. eigenvalues -- 0.52656 0.53650 0.54789 0.54950 0.55086 Alpha virt. eigenvalues -- 0.56015 0.56394 0.57304 0.57466 0.57993 Alpha virt. eigenvalues -- 0.58844 0.59406 0.59714 0.60161 0.60370 Alpha virt. eigenvalues -- 0.60647 0.61217 0.61497 0.62221 0.62747 Alpha virt. eigenvalues -- 0.63529 0.63606 0.63837 0.64559 0.65228 Alpha virt. eigenvalues -- 0.65417 0.65560 0.65996 0.67145 0.67628 Alpha virt. eigenvalues -- 0.68265 0.68721 0.70012 0.70403 0.70697 Alpha virt. eigenvalues -- 0.71336 0.71869 0.72011 0.72421 0.73293 Alpha virt. eigenvalues -- 0.73485 0.74418 0.75068 0.76093 0.76548 Alpha virt. eigenvalues -- 0.77251 0.78340 0.79037 0.79750 0.80920 Alpha virt. eigenvalues -- 0.81491 0.82199 0.82776 0.83275 0.83671 Alpha virt. eigenvalues -- 0.83879 0.84749 0.84994 0.85363 0.86932 Alpha virt. eigenvalues -- 0.87045 0.87834 0.87918 0.88560 0.88863 Alpha virt. eigenvalues -- 0.89711 0.89737 0.90137 0.90969 0.91586 Alpha virt. eigenvalues -- 0.91770 0.92707 0.93204 0.93733 0.94324 Alpha virt. eigenvalues -- 0.94802 0.96592 0.96664 0.97005 0.98329 Alpha virt. eigenvalues -- 0.99197 0.99420 1.00555 1.01963 1.02319 Alpha virt. eigenvalues -- 1.03899 1.04511 1.05104 1.06053 1.06447 Alpha virt. eigenvalues -- 1.07343 1.08562 1.09115 1.10109 1.10709 Alpha virt. eigenvalues -- 1.13367 1.15180 1.16229 1.16965 1.17607 Alpha virt. eigenvalues -- 1.19919 1.20678 1.21250 1.22915 1.24109 Alpha virt. eigenvalues -- 1.25309 1.25622 1.26282 1.26779 1.29341 Alpha virt. eigenvalues -- 1.29643 1.30586 1.31269 1.32988 1.33192 Alpha virt. eigenvalues -- 1.34744 1.36419 1.37802 1.38152 1.38721 Alpha virt. eigenvalues -- 1.40138 1.40361 1.41024 1.41674 1.42371 Alpha virt. eigenvalues -- 1.43570 1.43990 1.44537 1.45038 1.46080 Alpha virt. eigenvalues -- 1.46472 1.47219 1.48081 1.48547 1.49205 Alpha virt. eigenvalues -- 1.49817 1.51114 1.51951 1.53600 1.53979 Alpha virt. eigenvalues -- 1.55240 1.56444 1.57637 1.58025 1.58614 Alpha virt. eigenvalues -- 1.59571 1.59631 1.59866 1.61700 1.62770 Alpha virt. eigenvalues -- 1.64822 1.67577 1.69277 1.71134 1.71984 Alpha virt. eigenvalues -- 1.72584 1.73354 1.74431 1.77682 1.78408 Alpha virt. eigenvalues -- 1.78676 1.79977 1.81413 1.82233 1.84147 Alpha virt. eigenvalues -- 1.84513 1.85195 1.86920 1.87136 1.87344 Alpha virt. eigenvalues -- 1.87934 1.88596 1.89414 1.89860 1.91668 Alpha virt. eigenvalues -- 1.93265 1.93602 1.94369 1.94641 1.96079 Alpha virt. eigenvalues -- 1.96764 1.98421 1.98552 1.99194 2.00007 Alpha virt. eigenvalues -- 2.00742 2.01218 2.01347 2.02168 2.03518 Alpha virt. eigenvalues -- 2.03659 2.04166 2.04867 2.05249 2.05954 Alpha virt. eigenvalues -- 2.07022 2.07602 2.08189 2.09236 2.10144 Alpha virt. eigenvalues -- 2.11488 2.12630 2.13285 2.13998 2.15263 Alpha virt. eigenvalues -- 2.16854 2.17176 2.17959 2.18357 2.19345 Alpha virt. eigenvalues -- 2.20499 2.21500 2.22083 2.24100 2.24654 Alpha virt. eigenvalues -- 2.26201 2.26590 2.28189 2.29468 2.31096 Alpha virt. eigenvalues -- 2.32106 2.33640 2.34093 2.34691 2.34920 Alpha virt. eigenvalues -- 2.35848 2.36635 2.36902 2.37321 2.39440 Alpha virt. eigenvalues -- 2.40540 2.42168 2.42557 2.43760 2.44939 Alpha virt. eigenvalues -- 2.45556 2.46427 2.47057 2.47805 2.48223 Alpha virt. eigenvalues -- 2.49142 2.50942 2.51888 2.52385 2.53688 Alpha virt. eigenvalues -- 2.53916 2.55096 2.55794 2.56118 2.56467 Alpha virt. eigenvalues -- 2.57068 2.59600 2.60302 2.60762 2.63163 Alpha virt. eigenvalues -- 2.63956 2.64526 2.65502 2.66273 2.66404 Alpha virt. eigenvalues -- 2.66604 2.67669 2.68868 2.68948 2.69679 Alpha virt. eigenvalues -- 2.70376 2.71131 2.72618 2.73460 2.73873 Alpha virt. eigenvalues -- 2.74634 2.75367 2.76345 2.76811 2.80297 Alpha virt. eigenvalues -- 2.80851 2.83154 2.84092 2.84579 2.86104 Alpha virt. eigenvalues -- 2.87374 2.90027 2.90607 2.91450 2.92159 Alpha virt. eigenvalues -- 2.93178 2.94018 2.96067 2.97227 2.99467 Alpha virt. eigenvalues -- 3.01668 3.03161 3.04187 3.08808 3.10391 Alpha virt. eigenvalues -- 3.11751 3.12095 3.13233 3.15384 3.15958 Alpha virt. eigenvalues -- 3.19054 3.22623 3.25508 3.25956 3.26967 Alpha virt. eigenvalues -- 3.32238 3.33505 3.33754 3.36830 3.43413 Alpha virt. eigenvalues -- 3.47291 3.47722 3.49303 3.51806 3.54200 Alpha virt. eigenvalues -- 3.56168 3.59038 3.59301 3.63103 3.66908 Alpha virt. eigenvalues -- 3.83539 3.91435 4.02222 4.07047 4.10539 Alpha virt. eigenvalues -- 4.11790 4.13124 4.16819 4.18636 4.20998 Alpha virt. eigenvalues -- 4.21238 4.22945 4.25007 4.27631 4.33508 Alpha virt. eigenvalues -- 4.36225 4.41586 4.42628 4.45075 4.47951 Alpha virt. eigenvalues -- 4.48668 4.49714 4.51946 4.59796 4.70135 Alpha virt. eigenvalues -- 4.75049 4.77836 4.83705 4.97657 5.17908 Alpha virt. eigenvalues -- 5.44936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328859 -0.000008 0.000000 0.012452 -0.000225 0.000000 2 F -0.000008 9.075729 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098158 0.000015 0.000008 -0.000055 4 O 0.012452 -0.000000 0.000015 8.158538 0.287087 -0.000018 5 H -0.000225 0.000000 0.000008 0.287087 0.337637 0.000343 6 N 0.000000 0.000000 -0.000055 -0.000018 0.000343 6.687152 7 N 0.000017 -0.000000 -0.000026 -0.024421 0.064633 -0.063368 8 N -0.000006 0.000000 -0.004220 -0.004094 -0.007170 -0.075432 9 N -0.087649 0.000000 -0.000000 0.000073 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000342 -0.000789 0.469341 12 C 0.000000 -0.000000 0.005456 -0.000272 0.001222 0.521635 13 C 0.000454 0.000000 0.000933 -0.044900 -0.008540 0.004823 14 C -0.000609 -0.000013 -0.003183 0.262003 -0.029225 -0.000305 15 C -0.001385 0.002999 -0.060377 -0.053449 -0.002186 -0.000060 16 C 0.001443 -0.043495 0.001502 0.001358 0.000621 -0.000000 17 C 0.000484 0.292572 0.000070 0.001010 -0.000011 0.000000 18 C -0.000003 -0.042396 0.002199 -0.000021 -0.000001 -0.000000 19 C -0.000027 0.003911 -0.039735 -0.000025 -0.000002 0.000001 20 C -0.000198 0.000040 0.266907 0.001193 0.000113 -0.000005 21 C -0.069567 0.000000 0.002009 -0.040489 0.006051 0.000002 22 C 0.318389 0.000001 0.000001 -0.003477 0.000066 -0.000000 23 C 0.284396 0.000000 0.000000 0.000384 -0.000002 0.000000 24 C -0.065528 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 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-0.000000 41 H -0.000011 -0.000142 0.000015 -0.004767 0.560966 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.531616 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022151 43 1 S 0.000075 2 F -0.000000 3 F 0.000334 4 O -0.000047 5 H 0.000214 6 N -0.000162 7 N -0.000061 8 N -0.041521 9 N -0.000004 10 N 0.000000 11 C 0.000160 12 C 0.001400 13 C 0.378530 14 C -0.039858 15 C 0.005607 16 C -0.000081 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000102 21 C -0.004094 22 C -0.000053 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000018 34 H -0.000009 35 H -0.000000 36 H 0.000700 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022151 43 H 0.551602 Mulliken charges: 1 1 S 0.297298 2 F -0.288515 3 F -0.283605 4 O -0.564397 5 H 0.350008 6 N -0.474533 7 N -0.323948 8 N -0.246786 9 N -0.481480 10 N -0.476399 11 C 0.228627 12 C 0.283259 13 C -0.071711 14 C 0.312618 15 C -0.101890 16 C -0.122449 17 C 0.321685 18 C -0.140024 19 C -0.124072 20 C 0.318809 21 C -0.145847 22 C 0.109895 23 C -0.351287 24 C 0.261267 25 C 0.092943 26 C -0.134412 27 C -0.093969 28 C 0.085430 29 C -0.087970 30 C -0.124459 31 C 0.224435 32 H 0.143117 33 H 0.163090 34 H 0.145763 35 H 0.139126 36 H 0.170654 37 H 0.159542 38 H 0.111233 39 H 0.130952 40 H 0.130871 41 H 0.130477 42 H 0.157319 43 H 0.169335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297298 2 F -0.288515 3 F -0.283605 4 O -0.214389 6 N -0.474533 7 N -0.323948 8 N -0.246786 9 N -0.481480 10 N -0.476399 11 C 0.371744 12 C 0.446349 13 C 0.254942 14 C 0.312618 15 C -0.101890 16 C 0.023314 17 C 0.321685 18 C -0.000897 19 C -0.124072 20 C 0.318809 21 C 0.024808 22 C 0.109895 23 C -0.191745 24 C 0.261267 25 C 0.092943 26 C -0.023180 27 C 0.036984 28 C 0.085430 29 C 0.042901 30 C 0.006018 31 C 0.224435 Electronic spatial extent (au): = 100026.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0953 Y= -4.1855 Z= -2.9194 Tot= 5.9684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.2902 YY= -236.5866 ZZ= -291.4220 XY= 25.4118 XZ= 30.2013 YZ= -65.7133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 70.4761 YY= -7.8203 ZZ= -62.6558 XY= 25.4118 XZ= 30.2013 YZ= -65.7133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -965.8368 YYY= -4688.9715 ZZZ= -6152.6878 XYY= -158.8760 XXY= -1177.1370 XXZ= -1079.6249 XZZ= -134.0623 YZZ= -2846.4418 YYZ= -2030.6813 XYZ= 288.1537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7585.7962 YYYY= -70116.1581 ZZZZ= -114356.7604 XXXY= -6850.7768 XXXZ= -3915.4309 YYYX= -6357.2848 YYYZ= -36652.1982 ZZZX= -2321.1683 ZZZY= -56669.4509 XXYY= -10474.3713 XXZZ= -12124.0953 YYZZ= -38017.6115 XXYZ= -8127.0025 YYXZ= 999.5324 ZZXY= -158.9490 N-N= 2.858399015481D+03 E-N=-9.822820239991D+03 KE= 1.741382521962D+03 KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Mar 28 00:27:44 2023. Job cpu time: 1 days 17 hours 32 minutes 23.0 seconds. Elapsed time: 0 days 10 hours 23 minutes 52.0 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1